Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-scan-to-oxygen-3-21g.com Output=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-scan-to-oxygen-3-21g.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32412.inp" -scrdir="/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/" Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /home/vvv900/gaussian/g09d01/g09/l1.exe PID= 32415. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2015 ****************************************** -------------------------------------------- # opt=(modredundant,maxcycles=250) rhf/3-21g -------------------------------------------- 1/6=250,18=120,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=250,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=250,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40953 0.00511 0.00218 O -0.36937 0.80864 1.17619 N 0.75807 -0.81237 -0.16394 H 0.69403 -1.69364 0.30983 C -1.661 -0.852 0.04996 H -2.52312 -0.20155 0.04701 H -1.69731 -1.50949 -0.80859 H -1.66817 -1.43879 0.95853 C 2.04838 -0.13544 0.03978 H 2.18681 0.19742 1.06216 H 2.84841 -0.81076 -0.23211 H 2.0917 0.72586 -0.61245 O -0.46144 0.9495 -1.07009 H -0.20647 0.51383 -1.8931 H -0.25299 1.73259 0.91598 The following ModRedundant input section has been read: B 13 15 S 12 -0.100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4232 estimate D2E/DX2 ! ! R2 R(1,3) 1.435 estimate D2E/DX2 ! ! R3 R(1,5) 1.5176 estimate D2E/DX2 ! ! R4 R(1,13) 1.4298 estimate D2E/DX2 ! ! R5 R(2,15) 0.9669 estimate D2E/DX2 ! ! R6 R(3,4) 1.0026 estimate D2E/DX2 ! ! R7 R(3,9) 1.4713 estimate D2E/DX2 ! ! R8 R(5,6) 1.08 estimate D2E/DX2 ! ! R9 R(5,7) 1.082 estimate D2E/DX2 ! ! R10 R(5,8) 1.0816 estimate D2E/DX2 ! ! R11 R(9,10) 1.0841 estimate D2E/DX2 ! ! R12 R(9,11) 1.0817 estimate D2E/DX2 ! ! R13 R(9,12) 1.0813 estimate D2E/DX2 ! ! R14 R(13,14) 0.9655 estimate D2E/DX2 ! ! R15 R(13,15) 2.145 Scan ! ! A1 A(2,1,3) 113.2136 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.4312 estimate D2E/DX2 ! ! A3 A(2,1,13) 104.2849 estimate D2E/DX2 ! ! A4 A(3,1,5) 110.6638 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.6027 estimate D2E/DX2 ! ! A6 A(5,1,13) 111.5129 estimate D2E/DX2 ! ! A7 A(1,2,15) 108.717 estimate D2E/DX2 ! ! A8 A(1,3,4) 113.2079 estimate D2E/DX2 ! ! A9 A(1,3,9) 115.814 estimate D2E/DX2 ! ! A10 A(4,3,9) 113.2665 estimate D2E/DX2 ! ! A11 A(1,5,6) 108.545 estimate D2E/DX2 ! ! A12 A(1,5,7) 110.236 estimate D2E/DX2 ! ! A13 A(1,5,8) 109.774 estimate D2E/DX2 ! ! A14 A(6,5,7) 109.6966 estimate D2E/DX2 ! ! A15 A(6,5,8) 108.8897 estimate D2E/DX2 ! ! A16 A(7,5,8) 109.673 estimate D2E/DX2 ! ! A17 A(3,9,10) 112.5718 estimate D2E/DX2 ! ! A18 A(3,9,11) 109.0619 estimate D2E/DX2 ! ! A19 A(3,9,12) 108.549 estimate D2E/DX2 ! ! A20 A(10,9,11) 109.5304 estimate D2E/DX2 ! ! A21 A(10,9,12) 108.6141 estimate D2E/DX2 ! ! A22 A(11,9,12) 108.425 estimate D2E/DX2 ! ! A23 A(1,13,14) 109.3688 estimate D2E/DX2 ! ! D1 D(3,1,2,15) 109.3773 estimate D2E/DX2 ! ! D2 D(5,1,2,15) -127.4161 estimate D2E/DX2 ! ! D3 D(13,1,2,15) -8.4871 estimate D2E/DX2 ! ! D4 D(2,1,3,4) 86.8055 estimate D2E/DX2 ! ! D5 D(2,1,3,9) -46.4167 estimate D2E/DX2 ! ! D6 D(5,1,3,4) -35.1609 estimate D2E/DX2 ! ! D7 D(5,1,3,9) -168.3831 estimate D2E/DX2 ! ! D8 D(13,1,3,4) -157.8768 estimate D2E/DX2 ! ! D9 D(13,1,3,9) 68.901 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 62.4643 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -177.3666 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -56.4487 estimate D2E/DX2 ! ! D13 D(3,1,5,6) -172.8045 estimate D2E/DX2 ! ! D14 D(3,1,5,7) -52.6354 estimate D2E/DX2 ! ! D15 D(3,1,5,8) 68.2825 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -51.7985 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 68.3705 estimate D2E/DX2 ! ! D18 D(13,1,5,8) -170.7115 estimate D2E/DX2 ! ! D19 D(2,1,13,14) 161.8297 estimate D2E/DX2 ! ! D20 D(3,1,13,14) 40.8417 estimate D2E/DX2 ! ! D21 D(5,1,13,14) -81.3594 estimate D2E/DX2 ! ! D22 D(1,3,9,10) 65.3015 estimate D2E/DX2 ! ! D23 D(1,3,9,11) -172.9174 estimate D2E/DX2 ! ! D24 D(1,3,9,12) -54.9697 estimate D2E/DX2 ! ! D25 D(4,3,9,10) -67.894 estimate D2E/DX2 ! ! D26 D(4,3,9,11) 53.8872 estimate D2E/DX2 ! ! D27 D(4,3,9,12) 171.8349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of optimizations in scan= 13 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409532 0.005112 0.002177 2 8 0 -0.369366 0.808637 1.176194 3 7 0 0.758068 -0.812372 -0.163940 4 1 0 0.694029 -1.693636 0.309833 5 6 0 -1.661003 -0.851998 0.049955 6 1 0 -2.523122 -0.201551 0.047009 7 1 0 -1.697306 -1.509491 -0.808585 8 1 0 -1.668169 -1.438786 0.958533 9 6 0 2.048384 -0.135437 0.039780 10 1 0 2.186812 0.197418 1.062163 11 1 0 2.848414 -0.810760 -0.232113 12 1 0 2.091704 0.725858 -0.612449 13 8 0 -0.461442 0.949497 -1.070088 14 1 0 -0.206474 0.513833 -1.893104 15 1 0 -0.252992 1.732590 0.915982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423229 0.000000 3 N 1.434979 2.386365 0.000000 4 H 2.048962 2.853552 1.002591 0.000000 5 C 1.517597 2.386304 2.428832 2.514372 0.000000 6 H 2.124143 2.633288 3.344220 3.556045 1.079972 7 H 2.147026 3.328136 2.632566 2.646366 1.081992 8 H 2.140940 2.604837 2.745718 2.462872 1.081612 9 C 2.462218 2.833413 1.471278 2.082112 3.777978 10 H 2.810970 2.630710 2.136425 2.523982 4.114793 11 H 3.366712 3.867801 2.091458 2.390513 4.518418 12 H 2.674588 3.043511 2.084681 2.942457 4.124466 13 O 1.429794 2.252577 2.326476 3.197725 2.436971 14 H 1.972846 3.087723 2.383101 3.246037 2.785072 15 H 1.960542 0.966924 2.943689 3.606007 3.067995 6 7 8 9 10 6 H 0.000000 7 H 1.767688 0.000000 8 H 1.758571 1.768772 0.000000 9 C 4.571990 4.078963 4.044205 0.000000 10 H 4.834583 4.636767 4.189127 1.084076 0.000000 11 H 5.413173 4.635096 4.712916 1.081682 1.768980 12 H 4.753061 4.403618 4.614143 1.081253 1.758585 13 O 2.612153 2.764483 3.357885 2.950952 3.482150 14 H 3.105265 2.737262 3.752480 3.040062 3.815959 15 H 3.106365 3.946044 3.473062 3.090888 2.886307 11 12 13 14 15 11 H 0.000000 12 H 1.754554 0.000000 13 O 3.841335 2.603460 0.000000 14 H 3.720992 2.639442 0.965488 0.000000 15 H 4.171986 2.974426 2.145031 3.062433 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409532 -0.005112 -0.002177 2 8 0 -0.369366 -0.808637 -1.176194 3 7 0 0.758068 0.812372 0.163940 4 1 0 0.694029 1.693636 -0.309833 5 6 0 -1.661003 0.851998 -0.049955 6 1 0 -2.523122 0.201551 -0.047009 7 1 0 -1.697306 1.509491 0.808585 8 1 0 -1.668169 1.438786 -0.958533 9 6 0 2.048384 0.135437 -0.039780 10 1 0 2.186812 -0.197418 -1.062163 11 1 0 2.848414 0.810761 0.232113 12 1 0 2.091704 -0.725858 0.612449 13 8 0 -0.461442 -0.949497 1.070088 14 1 0 -0.206474 -0.513833 1.893104 15 1 0 -0.252992 -1.732590 -0.915982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8945820 2.8403189 2.7461345 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.0956892925 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.223227233 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.44903 -20.43612 -15.46550 -11.31071 -11.18429 Alpha occ. eigenvalues -- -11.15361 -1.40892 -1.31189 -1.19400 -1.00954 Alpha occ. eigenvalues -- -0.90983 -0.80857 -0.70754 -0.70062 -0.64960 Alpha occ. eigenvalues -- -0.61181 -0.58001 -0.55722 -0.54249 -0.52922 Alpha occ. eigenvalues -- -0.51003 -0.50384 -0.47431 -0.43113 -0.37613 Alpha virt. eigenvalues -- 0.25506 0.29328 0.30713 0.31341 0.33561 Alpha virt. eigenvalues -- 0.34933 0.35878 0.36334 0.37187 0.41607 Alpha virt. eigenvalues -- 0.46941 0.49269 0.53681 0.56235 0.92532 Alpha virt. eigenvalues -- 0.94742 0.96712 0.98241 1.00809 1.02135 Alpha virt. eigenvalues -- 1.07379 1.11189 1.24007 1.25691 1.27769 Alpha virt. eigenvalues -- 1.32166 1.34214 1.36453 1.37272 1.38950 Alpha virt. eigenvalues -- 1.43420 1.46562 1.60287 1.69444 1.77284 Alpha virt. eigenvalues -- 1.85037 1.93465 1.98843 2.05784 2.06513 Alpha virt. eigenvalues -- 2.13495 2.21321 2.26785 2.36640 3.01259 Alpha virt. eigenvalues -- 3.31809 3.88610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.599843 0.239954 0.193674 -0.039719 0.242486 -0.043614 2 O 0.239954 8.350540 -0.059102 0.001258 -0.060153 0.002004 3 N 0.193674 -0.059102 7.340768 0.337970 -0.089256 0.003078 4 H -0.039719 0.001258 0.337970 0.418309 -0.004015 0.000094 5 C 0.242486 -0.060153 -0.089256 -0.004015 5.465797 0.370287 6 H -0.043614 0.002004 0.003078 0.000094 0.370287 0.473408 7 H -0.045051 0.002035 0.004161 0.000452 0.354276 -0.020054 8 H -0.039263 0.000941 0.001278 0.001486 0.351517 -0.019335 9 C -0.073404 0.003476 0.228271 -0.038572 0.004269 -0.000099 10 H -0.002106 0.006662 -0.046850 -0.000544 0.000037 0.000002 11 H 0.003752 0.000107 -0.029705 -0.002680 -0.000036 0.000000 12 H -0.003843 -0.000970 -0.037090 0.003310 0.000186 0.000000 13 O 0.227853 -0.044197 -0.058358 0.001977 -0.052034 0.001276 14 H -0.039942 0.002738 0.005607 -0.000002 0.000322 0.000048 15 H -0.044466 0.267124 0.002949 -0.000135 0.005372 0.000043 7 8 9 10 11 12 1 C -0.045051 -0.039263 -0.073404 -0.002106 0.003752 -0.003843 2 O 0.002035 0.000941 0.003476 0.006662 0.000107 -0.000970 3 N 0.004161 0.001278 0.228271 -0.046850 -0.029705 -0.037090 4 H 0.000452 0.001486 -0.038572 -0.000544 -0.002680 0.003310 5 C 0.354276 0.351517 0.004269 0.000037 -0.000036 0.000186 6 H -0.020054 -0.019335 -0.000099 0.000002 0.000000 0.000000 7 H 0.524934 -0.022868 -0.000081 0.000004 -0.000007 -0.000010 8 H -0.022868 0.512027 -0.000141 -0.000003 0.000001 -0.000009 9 C -0.000081 -0.000141 5.141315 0.367872 0.378661 0.372227 10 H 0.000004 -0.000003 0.367872 0.537455 -0.031730 -0.035545 11 H -0.000007 0.000001 0.378661 -0.031730 0.501335 -0.024102 12 H -0.000010 -0.000009 0.372227 -0.035545 -0.024102 0.506904 13 O 0.000392 0.001963 -0.002484 -0.000157 0.000032 0.008498 14 H 0.000884 -0.000082 0.000438 0.000068 -0.000071 -0.000470 15 H -0.000179 -0.000167 0.000692 -0.000696 0.000009 0.000296 13 14 15 1 C 0.227853 -0.039942 -0.044466 2 O -0.044197 0.002738 0.267124 3 N -0.058358 0.005607 0.002949 4 H 0.001977 -0.000002 -0.000135 5 C -0.052034 0.000322 0.005372 6 H 0.001276 0.000048 0.000043 7 H 0.000392 0.000884 -0.000179 8 H 0.001963 -0.000082 -0.000167 9 C -0.002484 0.000438 0.000692 10 H -0.000157 0.000068 -0.000696 11 H 0.000032 -0.000071 0.000009 12 H 0.008498 -0.000470 0.000296 13 O 8.360722 0.266328 0.006364 14 H 0.266328 0.371241 -0.000129 15 H 0.006364 -0.000129 0.368339 Mulliken charges: 1 1 C 0.823847 2 O -0.712416 3 N -0.797394 4 H 0.320810 5 C -0.589056 6 H 0.232862 7 H 0.201113 8 H 0.212656 9 C -0.382437 10 H 0.205530 11 H 0.204434 12 H 0.210620 13 O -0.718172 14 H 0.393021 15 H 0.394583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.823847 2 O -0.317833 3 N -0.476584 5 C 0.057575 9 C 0.238147 13 O -0.325151 Electronic spatial extent (au): = 583.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9036 Y= 1.0093 Z= 0.9569 Tot= 1.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5338 YY= -34.9593 ZZ= -38.4292 XY= -1.4142 XZ= -0.8339 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7736 YY= 1.3482 ZZ= -2.1218 XY= -1.4142 XZ= -0.8339 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4152 YYY= -8.3539 ZZZ= 14.4351 XYY= 1.3154 XXY= -0.7323 XXZ= -0.6728 XZZ= 0.6096 YZZ= -1.1425 YYZ= -8.2083 XYZ= -2.0857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.1282 YYYY= -149.1311 ZZZZ= -126.4048 XXXY= 10.1286 XXXZ= 1.3075 YYYX= 7.8813 YYYZ= 7.7290 ZZZX= -4.6598 ZZZY= -6.8361 XXYY= -96.7543 XXZZ= -95.7459 YYZZ= -51.2333 XXYZ= 0.0470 YYXZ= 1.0281 ZZXY= -3.2235 N-N= 2.750956892925D+02 E-N=-1.305486605360D+03 KE= 3.204806686663D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000002 -0.000000129 -0.000000092 2 8 0.000000000 -0.000000058 -0.000000072 3 7 -0.000000517 -0.000000326 0.000000011 4 1 0.000000102 0.000000043 -0.000000025 5 6 0.000000496 0.000000168 -0.000000667 6 1 -0.000000180 0.000000083 -0.000000040 7 1 -0.000000054 0.000000193 0.000000266 8 1 0.000000023 -0.000000247 0.000000385 9 6 -0.000000145 0.000000108 0.000000681 10 1 0.000000073 -0.000000064 -0.000000123 11 1 0.000000331 -0.000000302 -0.000000065 12 1 -0.000000023 0.000000429 -0.000000363 13 8 -0.000000068 -0.000000103 -0.000000097 14 1 -0.000000036 0.000000121 0.000000171 15 1 0.000000000 0.000000084 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000681 RMS 0.000000241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000142 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 1 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.00749 0.01229 0.01298 0.01404 Eigenvalues --- 0.02138 0.05806 0.05999 0.06046 0.07155 Eigenvalues --- 0.07645 0.08644 0.10139 0.12419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17737 0.18800 0.22846 0.30599 Eigenvalues --- 0.35506 0.35588 0.35755 0.35792 0.35800 Eigenvalues --- 0.35843 0.35998 0.36831 0.40282 0.41217 Eigenvalues --- 0.47236 0.53955 0.543101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.33175919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68951 0.00000 0.00000 0.00000 0.00000 2.68951 R2 2.71172 0.00000 0.00000 0.00000 0.00000 2.71172 R3 2.86784 0.00000 0.00000 0.00000 0.00000 2.86784 R4 2.70192 0.00000 0.00000 0.00000 0.00000 2.70192 R5 1.82722 0.00000 0.00000 0.00000 0.00000 1.82722 R6 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 R7 2.78031 0.00000 0.00000 0.00000 0.00000 2.78031 R8 2.04085 0.00000 0.00000 0.00000 0.00000 2.04085 R9 2.04467 0.00000 0.00000 0.00000 0.00000 2.04467 R10 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R11 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R12 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R13 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R14 1.82451 0.00000 0.00000 0.00000 0.00000 1.82451 R15 4.05352 0.00000 0.00000 0.00000 0.00000 4.05352 A1 1.97595 0.00000 0.00000 0.00000 0.00000 1.97595 A2 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A3 1.82012 0.00000 0.00000 0.00000 0.00000 1.82011 A4 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A5 1.89547 0.00000 0.00000 0.00000 0.00000 1.89548 A6 1.94627 0.00000 0.00000 0.00000 0.00000 1.94627 A7 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A8 1.97585 0.00000 0.00000 0.00000 0.00000 1.97585 A9 2.02134 0.00000 0.00000 0.00000 0.00000 2.02134 A10 1.97687 0.00000 0.00000 0.00000 0.00000 1.97687 A11 1.89447 0.00000 0.00000 0.00000 0.00000 1.89447 A12 1.92398 0.00000 0.00000 0.00000 0.00000 1.92398 A13 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 A14 1.91457 0.00000 0.00000 0.00000 0.00000 1.91457 A15 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A16 1.91415 0.00000 0.00000 0.00000 0.00000 1.91415 A17 1.96475 0.00000 0.00000 0.00000 0.00000 1.96475 A18 1.90349 0.00000 0.00000 0.00000 0.00000 1.90349 A19 1.89454 0.00000 0.00000 0.00000 0.00000 1.89454 A20 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A21 1.89567 0.00000 0.00000 0.00000 0.00000 1.89567 A22 1.89237 0.00000 0.00000 0.00000 0.00000 1.89237 A23 1.90884 0.00000 0.00000 0.00000 0.00000 1.90885 D1 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 D2 -2.22383 0.00000 0.00000 0.00000 0.00000 -2.22383 D3 -0.14813 0.00000 0.00000 0.00000 0.00000 -0.14813 D4 1.51504 0.00000 0.00000 0.00000 0.00000 1.51504 D5 -0.81012 0.00000 0.00000 0.00000 0.00000 -0.81012 D6 -0.61367 0.00000 0.00000 0.00000 0.00000 -0.61367 D7 -2.93884 0.00000 0.00000 0.00000 0.00000 -2.93884 D8 -2.75547 0.00000 0.00000 0.00000 0.00000 -2.75547 D9 1.20255 0.00000 0.00000 0.00000 0.00000 1.20255 D10 1.09021 0.00000 0.00000 0.00000 0.00000 1.09021 D11 -3.09563 0.00000 0.00000 0.00000 0.00000 -3.09563 D12 -0.98522 0.00000 0.00000 0.00000 0.00000 -0.98522 D13 -3.01601 0.00000 0.00000 0.00000 0.00000 -3.01601 D14 -0.91866 0.00000 0.00000 0.00000 0.00000 -0.91866 D15 1.19175 0.00000 0.00000 0.00000 0.00000 1.19175 D16 -0.90406 0.00000 0.00000 0.00000 0.00000 -0.90405 D17 1.19329 0.00000 0.00000 0.00000 0.00000 1.19329 D18 -2.97948 0.00000 0.00000 0.00000 0.00000 -2.97948 D19 2.82446 0.00000 0.00000 0.00000 0.00000 2.82446 D20 0.71282 0.00000 0.00000 0.00000 0.00000 0.71282 D21 -1.41999 0.00000 0.00000 0.00000 0.00000 -1.41999 D22 1.13973 0.00000 0.00000 0.00000 0.00000 1.13973 D23 -3.01798 0.00000 0.00000 0.00000 0.00000 -3.01798 D24 -0.95940 0.00000 0.00000 0.00000 0.00000 -0.95940 D25 -1.18497 0.00000 0.00000 0.00000 0.00000 -1.18497 D26 0.94051 0.00000 0.00000 0.00000 0.00000 0.94051 D27 2.99909 0.00000 0.00000 0.00000 0.00000 2.99908 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.160643D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4232 -DE/DX = 0.0 ! ! R2 R(1,3) 1.435 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5176 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4298 -DE/DX = 0.0 ! ! R5 R(2,15) 0.9669 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0026 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4713 -DE/DX = 0.0 ! ! R8 R(5,6) 1.08 -DE/DX = 0.0 ! ! R9 R(5,7) 1.082 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0816 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0841 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0813 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9655 -DE/DX = 0.0 ! ! R15 R(13,15) 2.145 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2136 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.4312 -DE/DX = 0.0 ! ! A3 A(2,1,13) 104.2849 -DE/DX = 0.0 ! ! A4 A(3,1,5) 110.6638 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.6027 -DE/DX = 0.0 ! ! A6 A(5,1,13) 111.5129 -DE/DX = 0.0 ! ! A7 A(1,2,15) 108.717 -DE/DX = 0.0 ! ! A8 A(1,3,4) 113.2079 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.814 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.2665 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.545 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.236 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.774 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.6966 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.8897 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.673 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5718 -DE/DX = 0.0 ! ! A18 A(3,9,11) 109.0619 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.549 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.5304 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.6141 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.425 -DE/DX = 0.0 ! ! A23 A(1,13,14) 109.3688 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 109.3773 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -127.4161 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -8.4871 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 86.8055 -DE/DX = 0.0 ! ! D5 D(2,1,3,9) -46.4167 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) -35.1609 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -168.3831 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -157.8768 -DE/DX = 0.0 ! ! D9 D(13,1,3,9) 68.901 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 62.4643 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -177.3666 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -56.4487 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -172.8045 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -52.6354 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 68.2825 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -51.7985 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 68.3705 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) -170.7115 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) 161.8297 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) 40.8417 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -81.3594 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.3015 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.9174 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -54.9697 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -67.894 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.8872 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01780277 RMS(Int)= 0.00872165 Iteration 2 RMS(Cart)= 0.00016560 RMS(Int)= 0.00872002 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00872002 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00872002 Iteration 1 RMS(Cart)= 0.00245763 RMS(Int)= 0.00120609 Iteration 2 RMS(Cart)= 0.00033988 RMS(Int)= 0.00127593 Iteration 3 RMS(Cart)= 0.00004701 RMS(Int)= 0.00129587 Iteration 4 RMS(Cart)= 0.00000650 RMS(Int)= 0.00129880 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00129921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410576 0.008286 0.008945 2 8 0 -0.369197 0.811094 1.164453 3 7 0 0.754788 -0.811416 -0.161881 4 1 0 0.689181 -1.694370 0.308519 5 6 0 -1.657851 -0.855075 0.053785 6 1 0 -2.523106 -0.208799 0.054454 7 1 0 -1.691651 -1.508832 -0.807705 8 1 0 -1.661466 -1.446010 0.959693 9 6 0 2.047032 -0.138466 0.042822 10 1 0 2.187593 0.190037 1.066322 11 1 0 2.845043 -0.814688 -0.232747 12 1 0 2.091642 0.725271 -0.606084 13 8 0 -0.461337 0.964366 -1.043379 14 1 0 -0.206855 0.541181 -1.873032 15 1 0 -0.255234 1.716333 0.847183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407627 0.000000 3 N 1.434979 2.378034 0.000000 4 H 2.048962 2.851340 1.002591 0.000000 5 C 1.517596 2.381247 2.422652 2.505566 0.000000 6 H 2.124143 2.628994 3.339841 3.548276 1.079972 7 H 2.147025 3.319692 2.624603 2.636047 1.081991 8 H 2.140941 2.608909 2.738416 2.451785 1.081613 9 C 2.462218 2.828053 1.471278 2.082112 3.773567 10 H 2.810971 2.632967 2.136427 2.523983 4.111560 11 H 3.366713 3.863505 2.091459 2.390513 4.512182 12 H 2.674588 3.032803 2.084682 2.942457 4.122089 13 O 1.422691 2.215064 2.325812 3.196904 2.438397 14 H 1.966549 3.053772 2.383760 3.249574 2.787031 15 H 1.908978 0.965974 2.903079 3.579801 3.034626 6 7 8 9 10 6 H 0.000000 7 H 1.767688 0.000000 8 H 1.758572 1.768772 0.000000 9 C 4.570694 4.071738 4.037732 0.000000 10 H 4.834628 4.631054 4.183691 1.084076 0.000000 11 H 5.409863 4.625366 4.704158 1.081682 1.768980 12 H 4.754440 4.398315 4.609982 1.081254 1.758585 13 O 2.613895 2.772349 3.355968 2.947539 3.473795 14 H 3.105268 2.746287 3.753552 3.035198 3.807424 15 H 3.078603 3.899184 3.462739 3.063936 2.888772 11 12 13 14 15 11 H 0.000000 12 H 1.754556 0.000000 13 O 3.841134 2.601172 0.000000 14 H 3.720618 2.630995 0.965489 0.000000 15 H 4.145363 2.932920 2.045032 2.963594 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410311 -0.005184 -0.004979 2 8 0 -0.371495 -0.771998 -1.184769 3 7 0 0.756631 0.806891 0.189817 4 1 0 0.692056 1.704058 -0.253024 5 6 0 -1.656149 0.861248 -0.021795 6 1 0 -2.522512 0.216757 -0.041484 7 1 0 -1.687944 1.488147 0.859506 8 1 0 -1.659680 1.479879 -0.909021 9 6 0 2.047509 0.138409 -0.036961 10 1 0 2.186455 -0.158569 -1.070266 11 1 0 2.846961 0.804456 0.258495 12 1 0 2.091303 -0.745026 0.584918 13 8 0 -0.461632 -0.993215 1.017377 14 1 0 -0.205573 -0.596279 1.859425 15 1 0 -0.258760 -1.686792 -0.895723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9425620 2.8701328 2.7425730 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0047846261 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.016884 -0.000215 0.000557 Ang= -1.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322857. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222467953 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001337586 -0.010978096 -0.001303553 2 8 0.000785262 0.005958457 0.006824827 3 7 0.001291973 0.000041179 -0.001160254 4 1 -0.000000337 0.000027783 -0.000211782 5 6 -0.000813022 0.000203724 -0.001128336 6 1 -0.000199653 -0.000022919 0.000067435 7 1 -0.000171763 -0.000133041 0.000067196 8 1 0.000069086 0.000050486 0.000031167 9 6 -0.000146460 -0.000176285 0.000188916 10 1 0.000115388 0.000084928 0.000001007 11 1 0.000026555 0.000052395 -0.000010077 12 1 0.000155868 0.000049272 0.000007763 13 8 0.000408743 -0.000440848 -0.008458367 14 1 -0.000438246 0.001035529 -0.000834938 15 1 0.000254191 0.004247435 0.005918996 ------------------------------------------------------------------- Cartesian Forces: Max 0.010978096 RMS 0.002744668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009421833 RMS 0.001665855 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 2 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.00749 0.01229 0.01298 0.01405 Eigenvalues --- 0.02138 0.05806 0.05996 0.05999 0.07155 Eigenvalues --- 0.07645 0.08596 0.10229 0.12419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17657 0.18886 0.22846 0.30599 Eigenvalues --- 0.35506 0.35588 0.35755 0.35792 0.35800 Eigenvalues --- 0.35843 0.35998 0.36943 0.40282 0.41207 Eigenvalues --- 0.47236 0.53998 0.543101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96890227D-04 EMin= 5.33175919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01029217 RMS(Int)= 0.00011680 Iteration 2 RMS(Cart)= 0.00011069 RMS(Int)= 0.00002725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002725 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66003 0.00942 0.00000 0.02375 0.02371 2.68374 R2 2.71172 0.00127 0.00000 0.00314 0.00314 2.71486 R3 2.86784 0.00083 0.00000 0.00272 0.00272 2.87056 R4 2.68850 0.00415 0.00000 0.01073 0.01071 2.69921 R5 1.82543 0.00169 0.00000 0.00319 0.00318 1.82861 R6 1.89462 -0.00012 0.00000 -0.00026 -0.00026 1.89436 R7 2.78031 0.00016 0.00000 0.00046 0.00046 2.78077 R8 2.04085 0.00015 0.00000 0.00041 0.00041 2.04126 R9 2.04467 0.00003 0.00000 0.00009 0.00009 2.04476 R10 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R11 2.04861 0.00004 0.00000 0.00012 0.00012 2.04872 R12 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R13 2.04327 0.00004 0.00000 0.00011 0.00011 2.04339 R14 1.82451 0.00015 0.00000 0.00027 0.00027 1.82478 R15 3.86455 0.00709 0.00000 0.00000 0.00000 3.86455 A1 1.98192 0.00054 0.00000 0.00679 0.00667 1.98859 A2 1.90114 0.00070 0.00000 0.00708 0.00699 1.90813 A3 1.79770 -0.00153 0.00000 -0.01411 -0.01412 1.78359 A4 1.92410 0.00030 0.00000 0.00784 0.00776 1.93186 A5 1.90160 -0.00033 0.00000 -0.00646 -0.00642 1.89517 A6 1.95503 0.00023 0.00000 -0.00258 -0.00254 1.95249 A7 1.84244 -0.00011 0.00000 0.00585 0.00577 1.84822 A8 1.97585 -0.00001 0.00000 0.00010 0.00010 1.97596 A9 2.02134 0.00016 0.00000 0.00069 0.00069 2.02202 A10 1.97687 -0.00011 0.00000 -0.00071 -0.00071 1.97616 A11 1.89447 0.00018 0.00000 0.00125 0.00125 1.89572 A12 1.92398 0.00034 0.00000 0.00239 0.00239 1.92637 A13 1.91592 -0.00024 0.00000 -0.00192 -0.00192 1.91399 A14 1.91457 -0.00016 0.00000 -0.00016 -0.00016 1.91440 A15 1.90048 -0.00005 0.00000 -0.00090 -0.00090 1.89958 A16 1.91415 -0.00007 0.00000 -0.00068 -0.00068 1.91348 A17 1.96475 0.00016 0.00000 0.00109 0.00108 1.96583 A18 1.90349 0.00000 0.00000 -0.00006 -0.00006 1.90343 A19 1.89454 0.00018 0.00000 0.00112 0.00112 1.89566 A20 1.91167 -0.00008 0.00000 -0.00050 -0.00050 1.91117 A21 1.89567 -0.00015 0.00000 -0.00074 -0.00074 1.89493 A22 1.89237 -0.00012 0.00000 -0.00097 -0.00097 1.89141 A23 1.90884 0.00248 0.00000 0.01542 0.01542 1.92427 D1 1.90922 -0.00039 0.00000 0.01381 0.01378 1.92300 D2 -2.22258 0.00089 0.00000 0.03396 0.03399 -2.18859 D3 -0.14443 0.00067 0.00000 0.02686 0.02687 -0.11756 D4 1.52516 0.00120 0.00000 0.02131 0.02135 1.54651 D5 -0.80001 0.00122 0.00000 0.02156 0.02160 -0.77840 D6 -0.61361 -0.00032 0.00000 0.00132 0.00130 -0.61231 D7 -2.93877 -0.00030 0.00000 0.00157 0.00155 -2.93722 D8 -2.76565 -0.00057 0.00000 0.00373 0.00372 -2.76194 D9 1.19237 -0.00055 0.00000 0.00399 0.00397 1.19634 D10 1.08162 -0.00096 0.00000 -0.01238 -0.01241 1.06920 D11 -3.10422 -0.00084 0.00000 -0.01036 -0.01039 -3.11461 D12 -0.99381 -0.00087 0.00000 -0.01091 -0.01094 -1.00475 D13 -3.01603 0.00040 0.00000 0.00644 0.00646 -3.00957 D14 -0.91869 0.00052 0.00000 0.00847 0.00848 -0.91020 D15 1.19173 0.00049 0.00000 0.00791 0.00793 1.19966 D16 -0.89544 0.00035 0.00000 0.00194 0.00196 -0.89348 D17 1.20191 0.00047 0.00000 0.00396 0.00398 1.20589 D18 -2.97086 0.00044 0.00000 0.00341 0.00342 -2.96744 D19 2.82320 0.00004 0.00000 0.01276 0.01278 2.83598 D20 0.71379 0.00040 0.00000 0.01555 0.01552 0.72930 D21 -1.41970 0.00010 0.00000 0.01182 0.01183 -1.40786 D22 1.13973 0.00002 0.00000 -0.00094 -0.00094 1.13878 D23 -3.01798 0.00002 0.00000 -0.00089 -0.00089 -3.01887 D24 -0.95940 -0.00002 0.00000 -0.00145 -0.00145 -0.96085 D25 -1.18497 -0.00001 0.00000 -0.00106 -0.00106 -1.18603 D26 0.94051 -0.00001 0.00000 -0.00101 -0.00101 0.93950 D27 2.99908 -0.00005 0.00000 -0.00157 -0.00157 2.99751 Item Value Threshold Converged? Maximum Force 0.008316 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.035178 0.001800 NO RMS Displacement 0.010272 0.001200 NO Predicted change in Energy=-2.506004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408319 0.000824 0.012896 2 8 0 -0.364888 0.825982 1.167938 3 7 0 0.760475 -0.815484 -0.164598 4 1 0 0.697421 -1.701996 0.299117 5 6 0 -1.660955 -0.857428 0.054965 6 1 0 -2.524113 -0.207996 0.054215 7 1 0 -1.697376 -1.513131 -0.804997 8 1 0 -1.668086 -1.446748 0.961901 9 6 0 2.051715 -0.141550 0.044892 10 1 0 2.192659 0.180622 1.070415 11 1 0 2.850893 -0.814467 -0.235286 12 1 0 2.096171 0.726715 -0.598055 13 8 0 -0.457010 0.961831 -1.042709 14 1 0 -0.216733 0.548997 -1.881924 15 1 0 -0.273850 1.732743 0.842577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420173 0.000000 3 N 1.436642 2.395100 0.000000 4 H 2.050409 2.876460 1.002452 0.000000 5 C 1.519034 2.398409 2.431725 2.516911 0.000000 6 H 2.126475 2.640405 3.347452 3.559536 1.080187 7 H 2.150042 3.337581 2.633981 2.643822 1.082039 8 H 2.140815 2.627942 2.750527 2.469829 1.081611 9 C 2.464358 2.835017 1.471521 2.081762 3.781071 10 H 2.813496 2.639517 2.137437 2.524854 4.118134 11 H 3.368792 3.873159 2.091614 2.389714 4.521378 12 H 2.678180 3.030742 2.085748 2.942796 4.129399 13 O 1.428358 2.216732 2.326412 3.198309 2.442145 14 H 1.981803 3.065996 2.401240 3.264902 2.795594 15 H 1.925096 0.967658 2.928769 3.610560 3.041936 6 7 8 9 10 6 H 0.000000 7 H 1.767800 0.000000 8 H 1.758176 1.768387 0.000000 9 C 4.576320 4.081573 4.047390 0.000000 10 H 4.840622 4.638787 4.191117 1.084138 0.000000 11 H 5.416854 4.636751 4.717436 1.081667 1.768709 12 H 4.758798 4.410299 4.618120 1.081315 1.758215 13 O 2.616228 2.778571 3.359527 2.948564 3.477977 14 H 3.105748 2.757616 3.765204 3.055378 3.828470 15 H 3.074355 3.908533 3.473801 3.091525 2.923124 11 12 13 14 15 11 H 0.000000 12 H 1.753981 0.000000 13 O 3.840493 2.602254 0.000000 14 H 3.739089 2.651307 0.965633 0.000000 15 H 4.173019 2.950341 2.045032 2.971098 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410318 0.002683 -0.007685 2 8 0 -0.370991 -0.821825 -1.163337 3 7 0 0.761289 0.815155 0.168856 4 1 0 0.700456 1.702177 -0.294180 5 6 0 -1.660275 0.864936 -0.047565 6 1 0 -2.525489 0.218247 -0.046142 7 1 0 -1.693510 1.520169 0.812885 8 1 0 -1.666699 1.454891 -0.954093 9 6 0 2.050113 0.137267 -0.042749 10 1 0 2.188716 -0.184656 -1.068668 11 1 0 2.851783 0.807454 0.236855 12 1 0 2.092636 -0.731570 0.599556 13 8 0 -0.460706 -0.958880 1.047334 14 1 0 -0.218042 -0.547379 1.886518 15 1 0 -0.282415 -1.729091 -0.838705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9088566 2.8597547 2.7267764 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2789929236 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.016013 -0.000051 0.000370 Ang= 1.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222684204 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957546 -0.001355791 -0.002365522 2 8 0.000623193 -0.000850554 0.001829941 3 7 -0.001227769 0.001082620 0.001681217 4 1 -0.000032061 -0.000249202 -0.000042473 5 6 0.000493810 0.000835061 0.000510766 6 1 0.000196420 0.000057898 0.000006953 7 1 0.000279798 0.000153291 0.000008521 8 1 -0.000098112 -0.000153051 0.000092131 9 6 0.000134027 0.000287763 0.000026430 10 1 -0.000133400 -0.000003157 -0.000094542 11 1 -0.000058534 -0.000139958 -0.000043665 12 1 -0.000165786 -0.000096983 0.000052647 13 8 -0.000883711 -0.000758617 -0.006628939 14 1 -0.000207679 -0.000343878 0.000474459 15 1 0.000122258 0.001534559 0.004492076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628939 RMS 0.001399974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004780546 RMS 0.000806264 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 2 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-04 DEPred=-2.51D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.0454D-01 2.2370D-01 Trust test= 8.63D-01 RLast= 7.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00749 0.01214 0.01259 0.01345 Eigenvalues --- 0.02137 0.05797 0.05994 0.06419 0.07145 Eigenvalues --- 0.07639 0.09098 0.10868 0.12424 0.15884 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16486 0.18103 0.19460 0.22879 0.29846 Eigenvalues --- 0.32664 0.35512 0.35608 0.35760 0.35793 Eigenvalues --- 0.35815 0.35857 0.36010 0.40898 0.44174 Eigenvalues --- 0.47284 0.54163 0.545011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.61404003D-05 EMin= 5.33177698D-03 Quartic linear search produced a step of -0.10864. Iteration 1 RMS(Cart)= 0.00515137 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68374 0.00092 -0.00258 0.00656 0.00397 2.68770 R2 2.71486 -0.00190 -0.00034 -0.00338 -0.00372 2.71114 R3 2.87056 -0.00121 -0.00030 -0.00280 -0.00309 2.86746 R4 2.69921 0.00178 -0.00116 0.00595 0.00478 2.70399 R5 1.82861 -0.00031 -0.00035 0.00026 -0.00009 1.82852 R6 1.89436 0.00020 0.00003 0.00031 0.00034 1.89470 R7 2.78077 -0.00018 -0.00005 -0.00034 -0.00039 2.78039 R8 2.04126 -0.00012 -0.00004 -0.00020 -0.00024 2.04102 R9 2.04476 -0.00011 -0.00001 -0.00025 -0.00026 2.04450 R10 2.04395 0.00016 0.00000 0.00040 0.00040 2.04435 R11 2.04872 -0.00011 -0.00001 -0.00024 -0.00025 2.04847 R12 2.04405 0.00006 0.00000 0.00013 0.00013 2.04419 R13 2.04339 -0.00012 -0.00001 -0.00026 -0.00027 2.04312 R14 1.82478 -0.00032 -0.00003 -0.00045 -0.00048 1.82430 R15 3.86455 0.00478 0.00000 0.00000 0.00000 3.86455 A1 1.98859 -0.00099 -0.00073 -0.00548 -0.00619 1.98240 A2 1.90813 -0.00052 -0.00076 -0.00265 -0.00341 1.90473 A3 1.78359 0.00129 0.00153 0.00221 0.00374 1.78733 A4 1.93186 0.00066 -0.00084 0.00249 0.00163 1.93349 A5 1.89517 0.00031 0.00070 0.00424 0.00494 1.90012 A6 1.95249 -0.00076 0.00028 -0.00089 -0.00061 1.95187 A7 1.84822 -0.00002 -0.00063 -0.00653 -0.00719 1.84102 A8 1.97596 0.00013 -0.00001 0.00128 0.00126 1.97722 A9 2.02202 -0.00033 -0.00007 -0.00074 -0.00081 2.02121 A10 1.97616 0.00017 0.00008 0.00129 0.00137 1.97753 A11 1.89572 -0.00020 -0.00014 -0.00076 -0.00090 1.89482 A12 1.92637 -0.00045 -0.00026 -0.00210 -0.00236 1.92401 A13 1.91399 0.00030 0.00021 0.00141 0.00162 1.91561 A14 1.91440 0.00025 0.00002 0.00086 0.00088 1.91528 A15 1.89958 0.00002 0.00010 0.00040 0.00049 1.90007 A16 1.91348 0.00007 0.00007 0.00023 0.00030 1.91378 A17 1.96583 -0.00008 -0.00012 -0.00016 -0.00028 1.96556 A18 1.90343 -0.00014 0.00001 -0.00065 -0.00064 1.90278 A19 1.89566 -0.00019 -0.00012 -0.00086 -0.00098 1.89468 A20 1.91117 0.00015 0.00005 0.00093 0.00098 1.91215 A21 1.89493 0.00009 0.00008 0.00004 0.00012 1.89505 A22 1.89141 0.00017 0.00011 0.00073 0.00083 1.89224 A23 1.92427 -0.00090 -0.00168 -0.00100 -0.00267 1.92159 D1 1.92300 0.00048 -0.00150 0.02121 0.01970 1.94271 D2 -2.18859 0.00022 -0.00369 0.01842 0.01474 -2.17385 D3 -0.11756 -0.00021 -0.00292 0.01739 0.01447 -0.10309 D4 1.54651 -0.00069 -0.00232 0.00051 -0.00180 1.54471 D5 -0.77840 -0.00075 -0.00235 -0.00205 -0.00438 -0.78279 D6 -0.61231 0.00023 -0.00014 0.00619 0.00605 -0.60626 D7 -2.93722 0.00017 -0.00017 0.00363 0.00347 -2.93375 D8 -2.76194 0.00054 -0.00040 0.00284 0.00242 -2.75952 D9 1.19634 0.00048 -0.00043 0.00028 -0.00016 1.19617 D10 1.06920 0.00073 0.00135 0.00320 0.00455 1.07375 D11 -3.11461 0.00065 0.00113 0.00251 0.00364 -3.11097 D12 -1.00475 0.00065 0.00119 0.00236 0.00355 -1.00120 D13 -3.00957 -0.00045 -0.00070 -0.00399 -0.00470 -3.01427 D14 -0.91020 -0.00053 -0.00092 -0.00469 -0.00561 -0.91581 D15 1.19966 -0.00053 -0.00086 -0.00484 -0.00570 1.19396 D16 -0.89348 -0.00011 -0.00021 0.00255 0.00234 -0.89114 D17 1.20589 -0.00020 -0.00043 0.00186 0.00143 1.20732 D18 -2.96744 -0.00020 -0.00037 0.00171 0.00134 -2.96610 D19 2.83598 0.00008 -0.00139 0.01079 0.00940 2.84538 D20 0.72930 0.00041 -0.00169 0.01401 0.01232 0.74163 D21 -1.40786 -0.00014 -0.00129 0.00853 0.00725 -1.40062 D22 1.13878 -0.00002 0.00010 -0.00045 -0.00035 1.13844 D23 -3.01887 0.00002 0.00010 0.00016 0.00026 -3.01861 D24 -0.96085 0.00004 0.00016 0.00018 0.00034 -0.96052 D25 -1.18603 -0.00007 0.00012 -0.00300 -0.00289 -1.18892 D26 0.93950 -0.00002 0.00011 -0.00239 -0.00228 0.93722 D27 2.99751 -0.00001 0.00017 -0.00237 -0.00220 2.99531 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.020704 0.001800 NO RMS Displacement 0.005158 0.001200 NO Predicted change in Energy=-4.158869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405577 -0.000015 0.009378 2 8 0 -0.358480 0.820752 1.169974 3 7 0 0.761519 -0.816122 -0.164228 4 1 0 0.697214 -1.703298 0.298437 5 6 0 -1.658355 -0.854956 0.055354 6 1 0 -2.519601 -0.203202 0.056496 7 1 0 -1.696585 -1.509446 -0.805282 8 1 0 -1.665168 -1.445252 0.961911 9 6 0 2.051951 -0.141650 0.047066 10 1 0 2.190086 0.182322 1.072262 11 1 0 2.851487 -0.815257 -0.230696 12 1 0 2.096535 0.725464 -0.597184 13 8 0 -0.457536 0.963857 -1.046886 14 1 0 -0.227689 0.547893 -1.887185 15 1 0 -0.281795 1.727825 0.841930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422272 0.000000 3 N 1.434672 2.390366 0.000000 4 H 2.049604 2.871392 1.002633 0.000000 5 C 1.517397 2.395840 2.430127 2.515447 0.000000 6 H 2.124289 2.637945 3.345167 3.557628 1.080060 7 H 2.146801 3.334963 2.633234 2.643112 1.081903 8 H 2.140701 2.624023 2.748237 2.467313 1.081823 9 C 2.461895 2.827953 1.471317 2.082605 3.778260 10 H 2.810771 2.629131 2.136961 2.526467 4.113460 11 H 3.366113 3.865526 2.091024 2.389454 4.519079 12 H 2.674846 3.026388 2.084756 2.942638 4.125862 13 O 1.430889 2.223681 2.330989 3.202664 2.442331 14 H 1.982120 3.072097 2.409908 3.271123 2.790744 15 H 1.921950 0.967613 2.927888 3.609217 3.030574 6 7 8 9 10 6 H 0.000000 7 H 1.768132 0.000000 8 H 1.758556 1.768638 0.000000 9 C 4.571977 4.080305 4.043921 0.000000 10 H 4.833380 4.636104 4.186187 1.084005 0.000000 11 H 5.413472 4.636486 4.713743 1.081737 1.769269 12 H 4.753781 4.407480 4.614455 1.081172 1.758069 13 O 2.613731 2.776840 3.361168 2.952356 3.480157 14 H 3.097564 2.749693 3.762489 3.068152 3.838960 15 H 3.058357 3.898058 3.463601 3.094046 2.924351 11 12 13 14 15 11 H 0.000000 12 H 1.754448 0.000000 13 O 3.844613 2.604293 0.000000 14 H 3.752794 2.664142 0.965381 0.000000 15 H 4.175553 2.955034 2.045032 2.973758 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409060 0.003665 -0.005523 2 8 0 -0.363936 -0.799067 -1.178742 3 7 0 0.761264 0.811975 0.182257 4 1 0 0.701329 1.706535 -0.266568 5 6 0 -1.658136 0.864558 -0.039686 6 1 0 -2.522140 0.216581 -0.052078 7 1 0 -1.694708 1.505683 0.831023 8 1 0 -1.661260 1.468965 -0.936917 9 6 0 2.049094 0.135386 -0.037952 10 1 0 2.187189 -0.173121 -1.067913 11 1 0 2.851120 0.801155 0.251290 12 1 0 2.089155 -0.741867 0.592726 13 8 0 -0.466490 -0.976356 1.035486 14 1 0 -0.235975 -0.574552 1.882467 15 1 0 -0.291532 -1.711472 -0.864816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9044009 2.8588263 2.7318070 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2768819908 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007755 0.001383 0.000402 Ang= -0.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222726595 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794319 -0.000995429 -0.000615930 2 8 0.000326926 0.000104268 -0.000694054 3 7 -0.000748374 0.000759556 0.000618629 4 1 -0.000083441 0.000034746 -0.000146166 5 6 0.000058820 0.000359189 -0.000112423 6 1 -0.000004555 -0.000061692 -0.000023114 7 1 -0.000123464 -0.000098675 -0.000039869 8 1 0.000040932 0.000054489 -0.000077686 9 6 0.000203929 0.000032186 -0.000078739 10 1 -0.000100656 -0.000048995 -0.000084706 11 1 -0.000012076 -0.000003771 -0.000013642 12 1 -0.000043398 -0.000021432 -0.000008594 13 8 -0.000569928 -0.002056058 -0.004103418 14 1 0.000038398 -0.000289176 0.000087166 15 1 0.000222567 0.002230793 0.005292548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292548 RMS 0.001144337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004697223 RMS 0.000666717 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 2 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.24D-05 DEPred=-4.16D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.0454D-01 1.1909D-01 Trust test= 1.02D+00 RLast= 3.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00533 0.00747 0.00966 0.01236 0.01325 Eigenvalues --- 0.02114 0.05806 0.05993 0.06272 0.07145 Eigenvalues --- 0.07648 0.09298 0.11153 0.12427 0.15937 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16164 Eigenvalues --- 0.16535 0.17683 0.20823 0.23300 0.30288 Eigenvalues --- 0.33327 0.35547 0.35610 0.35771 0.35793 Eigenvalues --- 0.35849 0.35869 0.36011 0.42843 0.46261 Eigenvalues --- 0.47685 0.54165 0.546901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.39521447D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02314 -0.02314 Iteration 1 RMS(Cart)= 0.00372072 RMS(Int)= 0.00002917 Iteration 2 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68770 0.00055 0.00009 0.00169 0.00176 2.68946 R2 2.71114 -0.00110 -0.00009 -0.00365 -0.00374 2.70740 R3 2.86746 -0.00013 -0.00007 -0.00112 -0.00119 2.86628 R4 2.70399 -0.00063 0.00011 -0.00067 -0.00057 2.70342 R5 1.82852 0.00011 0.00000 0.00026 0.00025 1.82878 R6 1.89470 -0.00009 0.00001 -0.00013 -0.00012 1.89458 R7 2.78039 0.00000 -0.00001 -0.00009 -0.00010 2.78028 R8 2.04102 -0.00003 -0.00001 -0.00014 -0.00015 2.04087 R9 2.04450 0.00010 -0.00001 0.00021 0.00021 2.04471 R10 2.04435 -0.00010 0.00001 -0.00017 -0.00016 2.04419 R11 2.04847 -0.00011 -0.00001 -0.00037 -0.00038 2.04809 R12 2.04419 0.00000 0.00000 0.00002 0.00003 2.04421 R13 2.04312 -0.00001 -0.00001 -0.00011 -0.00011 2.04301 R14 1.82430 0.00006 -0.00001 0.00000 -0.00001 1.82429 R15 3.86455 0.00470 0.00000 0.00000 0.00000 3.86455 A1 1.98240 -0.00020 -0.00014 -0.00128 -0.00142 1.98098 A2 1.90473 -0.00010 -0.00008 0.00010 0.00003 1.90475 A3 1.78733 0.00037 0.00009 -0.00179 -0.00172 1.78560 A4 1.93349 0.00030 0.00004 0.00235 0.00238 1.93587 A5 1.90012 -0.00006 0.00011 0.00152 0.00164 1.90175 A6 1.95187 -0.00033 -0.00001 -0.00128 -0.00129 1.95058 A7 1.84102 0.00193 -0.00017 0.00269 0.00248 1.84351 A8 1.97722 -0.00011 0.00003 0.00090 0.00092 1.97815 A9 2.02121 0.00016 -0.00002 0.00118 0.00115 2.02236 A10 1.97753 0.00005 0.00003 0.00214 0.00217 1.97970 A11 1.89482 0.00005 -0.00002 0.00018 0.00016 1.89498 A12 1.92401 0.00019 -0.00005 0.00078 0.00073 1.92474 A13 1.91561 -0.00010 0.00004 -0.00037 -0.00033 1.91528 A14 1.91528 -0.00010 0.00002 -0.00030 -0.00028 1.91500 A15 1.90007 0.00001 0.00001 0.00000 0.00001 1.90008 A16 1.91378 -0.00005 0.00001 -0.00029 -0.00028 1.91350 A17 1.96556 -0.00012 -0.00001 -0.00081 -0.00082 1.96473 A18 1.90278 0.00002 -0.00001 0.00003 0.00001 1.90279 A19 1.89468 -0.00005 -0.00002 -0.00057 -0.00060 1.89408 A20 1.91215 0.00006 0.00002 0.00071 0.00074 1.91289 A21 1.89505 0.00006 0.00000 0.00026 0.00026 1.89531 A22 1.89224 0.00003 0.00002 0.00042 0.00044 1.89268 A23 1.92159 -0.00054 -0.00006 -0.00357 -0.00364 1.91796 D1 1.94271 0.00008 0.00046 0.01554 0.01600 1.95871 D2 -2.17385 0.00025 0.00034 0.01777 0.01811 -2.15574 D3 -0.10309 0.00002 0.00033 0.01542 0.01576 -0.08733 D4 1.54471 -0.00007 -0.00004 0.00253 0.00250 1.54721 D5 -0.78279 -0.00021 -0.00010 -0.00295 -0.00304 -0.78583 D6 -0.60626 -0.00002 0.00014 0.00153 0.00168 -0.60458 D7 -2.93375 -0.00016 0.00008 -0.00394 -0.00386 -2.93761 D8 -2.75952 0.00024 0.00006 0.00056 0.00061 -2.75891 D9 1.19617 0.00010 0.00000 -0.00491 -0.00493 1.19124 D10 1.07375 0.00010 0.00011 -0.00123 -0.00113 1.07262 D11 -3.11097 0.00012 0.00008 -0.00102 -0.00094 -3.11191 D12 -1.00120 0.00012 0.00008 -0.00112 -0.00104 -1.00225 D13 -3.01427 -0.00002 -0.00011 -0.00115 -0.00126 -3.01553 D14 -0.91581 0.00000 -0.00013 -0.00094 -0.00107 -0.91688 D15 1.19396 0.00000 -0.00013 -0.00104 -0.00117 1.19279 D16 -0.89114 -0.00012 0.00005 0.00156 0.00163 -0.88951 D17 1.20732 -0.00010 0.00003 0.00178 0.00182 1.20914 D18 -2.96610 -0.00010 0.00003 0.00168 0.00172 -2.96438 D19 2.84538 0.00000 0.00022 0.00355 0.00376 2.84915 D20 0.74163 0.00007 0.00029 0.00527 0.00556 0.74718 D21 -1.40062 -0.00005 0.00017 0.00209 0.00226 -1.39835 D22 1.13844 0.00001 -0.00001 0.00150 0.00149 1.13993 D23 -3.01861 0.00003 0.00001 0.00188 0.00189 -3.01672 D24 -0.96052 0.00004 0.00001 0.00208 0.00209 -0.95843 D25 -1.18892 -0.00005 -0.00007 -0.00341 -0.00348 -1.19240 D26 0.93722 -0.00003 -0.00005 -0.00303 -0.00308 0.93413 D27 2.99531 -0.00002 -0.00005 -0.00283 -0.00289 2.99243 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.022668 0.001800 NO RMS Displacement 0.003720 0.001200 NO Predicted change in Energy=-1.027523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403543 -0.001671 0.009650 2 8 0 -0.356083 0.819948 1.170768 3 7 0 0.762366 -0.816472 -0.161725 4 1 0 0.697747 -1.704335 0.299440 5 6 0 -1.657716 -0.853517 0.054293 6 1 0 -2.517562 -0.200045 0.055268 7 1 0 -1.697425 -1.507912 -0.806486 8 1 0 -1.666149 -1.444072 0.960564 9 6 0 2.053259 -0.141922 0.046102 10 1 0 2.192309 0.183707 1.070438 11 1 0 2.852184 -0.816151 -0.231965 12 1 0 2.096177 0.724026 -0.599728 13 8 0 -0.455264 0.963534 -1.044998 14 1 0 -0.228504 0.544883 -1.884794 15 1 0 -0.293790 1.728912 0.844520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423203 0.000000 3 N 1.432694 2.388375 0.000000 4 H 2.048385 2.870849 1.002571 0.000000 5 C 1.516768 2.396090 2.429987 2.516386 0.000000 6 H 2.123797 2.637559 3.344398 3.558191 1.079982 7 H 2.146852 3.335815 2.635219 2.645469 1.082012 8 H 2.139844 2.624165 2.747927 2.468366 1.081737 9 C 2.461072 2.827543 1.471263 2.083921 3.778594 10 H 2.810353 2.628530 2.136193 2.528409 4.114739 11 H 3.364745 3.864901 2.090998 2.390159 4.519130 12 H 2.673308 3.026126 2.084233 2.942965 4.124087 13 O 1.430587 2.222627 2.330498 3.202261 2.440492 14 H 1.979464 3.070569 2.409165 3.269220 2.785359 15 H 1.924571 0.967747 2.933765 3.614892 3.025507 6 7 8 9 10 6 H 0.000000 7 H 1.767983 0.000000 8 H 1.758428 1.768480 0.000000 9 C 4.571200 4.081724 4.045471 0.000000 10 H 4.833293 4.638367 4.189205 1.083805 0.000000 11 H 5.412602 4.637624 4.715055 1.081751 1.769577 12 H 4.750738 4.406326 4.614136 1.081113 1.758022 13 O 2.611049 2.776310 3.359329 2.950462 3.477477 14 H 3.091690 2.744894 3.757503 3.067003 3.837210 15 H 3.047779 3.895259 3.458998 3.105823 2.935879 11 12 13 14 15 11 H 0.000000 12 H 1.754691 0.000000 13 O 3.842853 2.601054 0.000000 14 H 3.751652 2.662260 0.965373 0.000000 15 H 4.187281 2.967759 2.045032 2.975792 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408172 0.005256 -0.005230 2 8 0 -0.363276 -0.802652 -1.176030 3 7 0 0.761403 0.812375 0.177159 4 1 0 0.701549 1.705981 -0.273434 5 6 0 -1.658222 0.863553 -0.041076 6 1 0 -2.521169 0.214253 -0.050811 7 1 0 -1.695816 1.507802 0.827418 8 1 0 -1.662790 1.464925 -0.940234 9 6 0 2.049311 0.134199 -0.037288 10 1 0 2.187999 -0.179832 -1.065287 11 1 0 2.851113 0.801235 0.249700 12 1 0 2.087353 -0.739596 0.598195 13 8 0 -0.465715 -0.972221 1.037750 14 1 0 -0.237940 -0.564718 1.882739 15 1 0 -0.305691 -1.715736 -0.860599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9096558 2.8597455 2.7326791 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3400054936 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001725 -0.000068 0.000119 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222738597 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469359 0.000673365 0.000396143 2 8 0.000151465 -0.000090387 -0.000388423 3 7 -0.000368429 0.000069496 0.000244371 4 1 0.000053002 0.000081356 -0.000131449 5 6 -0.000044631 -0.000106204 -0.000061965 6 1 -0.000016784 -0.000014800 -0.000014069 7 1 -0.000092485 -0.000060294 -0.000016259 8 1 -0.000020702 -0.000012161 -0.000024419 9 6 0.000001152 -0.000062122 -0.000074794 10 1 -0.000003078 -0.000002760 -0.000010340 11 1 -0.000021551 0.000015870 0.000013056 12 1 0.000009313 -0.000001859 0.000016196 13 8 -0.000404371 -0.002396164 -0.004744278 14 1 0.000022559 0.000073603 -0.000251239 15 1 0.000265180 0.001833060 0.005047469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005047469 RMS 0.001141846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004592935 RMS 0.000621829 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 2 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-05 DEPred=-1.03D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 5.0454D-01 9.7664D-02 Trust test= 1.17D+00 RLast= 3.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00532 0.00601 0.00751 0.01238 0.01315 Eigenvalues --- 0.02060 0.05806 0.05995 0.06633 0.07159 Eigenvalues --- 0.07650 0.09552 0.11895 0.12641 0.15808 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16208 Eigenvalues --- 0.17516 0.19535 0.20925 0.23295 0.32593 Eigenvalues --- 0.33611 0.35544 0.35634 0.35783 0.35815 Eigenvalues --- 0.35857 0.35927 0.36021 0.40279 0.45752 Eigenvalues --- 0.47501 0.54682 0.550531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.26025178D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18450 -0.13717 -0.04733 Iteration 1 RMS(Cart)= 0.00288021 RMS(Int)= 0.00002077 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68946 0.00035 0.00051 -0.00046 0.00003 2.68949 R2 2.70740 -0.00033 -0.00087 -0.00138 -0.00224 2.70516 R3 2.86628 0.00025 -0.00037 0.00072 0.00035 2.86663 R4 2.70342 0.00015 0.00012 -0.00020 -0.00009 2.70333 R5 1.82878 -0.00017 0.00004 -0.00037 -0.00033 1.82845 R6 1.89458 -0.00014 -0.00001 -0.00032 -0.00033 1.89426 R7 2.78028 -0.00004 -0.00004 -0.00016 -0.00020 2.78009 R8 2.04087 0.00000 -0.00004 0.00000 -0.00004 2.04083 R9 2.04471 0.00005 0.00003 0.00017 0.00020 2.04491 R10 2.04419 -0.00001 -0.00001 -0.00004 -0.00005 2.04414 R11 2.04809 -0.00001 -0.00008 -0.00008 -0.00016 2.04794 R12 2.04421 -0.00003 0.00001 -0.00008 -0.00007 2.04414 R13 2.04301 -0.00001 -0.00003 -0.00005 -0.00009 2.04292 R14 1.82429 0.00019 -0.00003 0.00038 0.00036 1.82465 R15 3.86455 0.00459 0.00000 0.00000 0.00000 3.86455 A1 1.98098 -0.00011 -0.00055 0.00028 -0.00027 1.98071 A2 1.90475 -0.00020 -0.00016 0.00032 0.00017 1.90492 A3 1.78560 0.00063 -0.00014 0.00070 0.00054 1.78614 A4 1.93587 0.00011 0.00052 -0.00050 0.00001 1.93587 A5 1.90175 -0.00016 0.00054 0.00000 0.00054 1.90230 A6 1.95058 -0.00026 -0.00027 -0.00073 -0.00099 1.94959 A7 1.84351 0.00145 0.00012 -0.00009 -0.00002 1.84349 A8 1.97815 0.00002 0.00023 0.00117 0.00140 1.97954 A9 2.02236 0.00008 0.00017 0.00081 0.00099 2.02335 A10 1.97970 -0.00005 0.00047 0.00053 0.00099 1.98069 A11 1.89498 0.00000 -0.00001 -0.00006 -0.00007 1.89490 A12 1.92474 0.00013 0.00002 0.00096 0.00098 1.92571 A13 1.91528 0.00002 0.00002 0.00016 0.00018 1.91546 A14 1.91500 -0.00007 -0.00001 -0.00049 -0.00050 1.91450 A15 1.90008 -0.00002 0.00002 -0.00020 -0.00017 1.89991 A16 1.91350 -0.00007 -0.00004 -0.00039 -0.00043 1.91307 A17 1.96473 -0.00001 -0.00016 -0.00014 -0.00031 1.96442 A18 1.90279 0.00000 -0.00003 -0.00004 -0.00007 1.90272 A19 1.89408 0.00002 -0.00016 0.00010 -0.00006 1.89402 A20 1.91289 0.00000 0.00018 0.00005 0.00023 1.91312 A21 1.89531 -0.00001 0.00005 -0.00006 0.00000 1.89531 A22 1.89268 0.00000 0.00012 0.00010 0.00022 1.89290 A23 1.91796 0.00033 -0.00080 0.00213 0.00133 1.91929 D1 1.95871 0.00013 0.00388 0.00993 0.01381 1.97252 D2 -2.15574 0.00005 0.00404 0.00972 0.01376 -2.14198 D3 -0.08733 -0.00001 0.00359 0.00938 0.01297 -0.07436 D4 1.54721 -0.00027 0.00038 0.00161 0.00199 1.54920 D5 -0.78583 -0.00030 -0.00077 -0.00134 -0.00210 -0.78793 D6 -0.60458 -0.00001 0.00060 0.00137 0.00196 -0.60262 D7 -2.93761 -0.00005 -0.00055 -0.00158 -0.00213 -2.93974 D8 -2.75891 0.00034 0.00023 0.00262 0.00284 -2.75607 D9 1.19124 0.00031 -0.00092 -0.00033 -0.00125 1.18999 D10 1.07262 0.00024 0.00001 -0.00026 -0.00026 1.07236 D11 -3.11191 0.00023 0.00000 -0.00032 -0.00033 -3.11224 D12 -1.00225 0.00025 -0.00002 -0.00008 -0.00011 -1.00236 D13 -3.01553 0.00003 -0.00045 -0.00002 -0.00048 -3.01600 D14 -0.91688 0.00003 -0.00046 -0.00008 -0.00054 -0.91742 D15 1.19279 0.00004 -0.00049 0.00016 -0.00033 1.19246 D16 -0.88951 -0.00028 0.00041 -0.00089 -0.00047 -0.88998 D17 1.20914 -0.00028 0.00040 -0.00095 -0.00054 1.20860 D18 -2.96438 -0.00027 0.00038 -0.00071 -0.00032 -2.96471 D19 2.84915 0.00004 0.00114 0.00109 0.00223 2.85138 D20 0.74718 -0.00009 0.00161 0.00040 0.00201 0.74919 D21 -1.39835 0.00005 0.00076 0.00152 0.00229 -1.39607 D22 1.13993 0.00004 0.00026 0.00147 0.00173 1.14166 D23 -3.01672 0.00003 0.00036 0.00141 0.00177 -3.01495 D24 -0.95843 0.00004 0.00040 0.00156 0.00196 -0.95647 D25 -1.19240 -0.00003 -0.00078 -0.00177 -0.00255 -1.19496 D26 0.93413 -0.00004 -0.00068 -0.00184 -0.00251 0.93162 D27 2.99243 -0.00003 -0.00064 -0.00168 -0.00232 2.99011 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.020308 0.001800 NO RMS Displacement 0.002879 0.001200 NO Predicted change in Energy=-3.050057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402054 -0.001390 0.010384 2 8 0 -0.354695 0.820246 1.171513 3 7 0 0.762629 -0.816087 -0.159899 4 1 0 0.697827 -1.704760 0.299296 5 6 0 -1.656821 -0.852736 0.054221 6 1 0 -2.516281 -0.198792 0.054976 7 1 0 -1.697411 -1.507292 -0.806527 8 1 0 -1.666204 -1.443487 0.960327 9 6 0 2.054371 -0.142722 0.045747 10 1 0 2.194962 0.182949 1.069771 11 1 0 2.852164 -0.817796 -0.233364 12 1 0 2.096960 0.723068 -0.600238 13 8 0 -0.453835 0.963207 -1.044754 14 1 0 -0.229070 0.544726 -1.885387 15 1 0 -0.304537 1.729781 0.845281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423219 0.000000 3 N 1.431508 2.387187 0.000000 4 H 2.048091 2.871275 1.002397 0.000000 5 C 1.516955 2.396402 2.429184 2.516024 0.000000 6 H 2.123890 2.637716 3.343423 3.557825 1.079960 7 H 2.147797 3.336610 2.635848 2.645563 1.082118 8 H 2.140119 2.624718 2.747320 2.468576 1.081712 9 C 2.460742 2.828119 1.471159 2.084338 3.778510 10 H 2.810832 2.630067 2.135822 2.529524 4.115850 11 H 3.363906 3.865334 2.090826 2.389895 4.518282 12 H 2.672597 3.026411 2.084067 2.942973 4.123391 13 O 1.430540 2.223085 2.329944 3.201694 2.439790 14 H 1.980432 3.071861 2.410931 3.269887 2.784502 15 H 1.924452 0.967573 2.937801 3.619241 3.020570 6 7 8 9 10 6 H 0.000000 7 H 1.767740 0.000000 8 H 1.758282 1.768281 0.000000 9 C 4.571005 4.082192 4.046124 0.000000 10 H 4.834391 4.639825 4.191166 1.083721 0.000000 11 H 5.411700 4.637084 4.715086 1.081713 1.769623 12 H 4.749855 4.406168 4.614188 1.081066 1.757915 13 O 2.610236 2.776077 3.358923 2.950147 3.477951 14 H 3.090171 2.744220 3.757184 3.068544 3.839241 15 H 3.039044 3.891942 3.454997 3.116082 2.947979 11 12 13 14 15 11 H 0.000000 12 H 1.754763 0.000000 13 O 3.841868 2.600349 0.000000 14 H 3.752285 2.663424 0.965562 0.000000 15 H 4.197426 2.978286 2.045032 2.977683 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407457 0.005351 -0.005510 2 8 0 -0.363484 -0.803601 -1.175644 3 7 0 0.761543 0.811645 0.174895 4 1 0 0.702111 1.705703 -0.274467 5 6 0 -1.657454 0.864068 -0.041067 6 1 0 -2.520514 0.214943 -0.049885 7 1 0 -1.695282 1.509248 0.826856 8 1 0 -1.662668 1.464879 -0.940567 9 6 0 2.049746 0.133458 -0.037006 10 1 0 2.189555 -0.181604 -1.064450 11 1 0 2.850980 0.800965 0.250328 12 1 0 2.086905 -0.739669 0.599368 13 8 0 -0.465620 -0.970593 1.038806 14 1 0 -0.239383 -0.562716 1.884242 15 1 0 -0.318680 -1.716964 -0.859482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9103289 2.8596147 2.7331563 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3570625041 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000482 -0.000086 0.000273 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222742049 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044108 0.000478380 0.000227394 2 8 0.000094752 -0.000091893 -0.000432580 3 7 0.000108391 -0.000188936 0.000060573 4 1 0.000039958 0.000038271 -0.000046352 5 6 -0.000144636 -0.000189302 -0.000048359 6 1 -0.000047707 0.000013192 -0.000002796 7 1 0.000005170 0.000026145 -0.000000790 8 1 0.000000279 -0.000002913 0.000015986 9 6 -0.000097373 -0.000072434 -0.000030328 10 1 0.000039862 0.000025716 0.000030069 11 1 0.000012380 0.000008471 0.000011947 12 1 0.000016491 0.000014253 0.000005827 13 8 -0.000412267 -0.002131422 -0.004836722 14 1 -0.000004766 0.000062827 0.000035665 15 1 0.000345358 0.002009647 0.005010465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010465 RMS 0.001135296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004559708 RMS 0.000612731 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 2 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.45D-06 DEPred=-3.05D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5496D-02 Trust test= 1.13D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00465 0.00539 0.00751 0.01249 0.01301 Eigenvalues --- 0.02065 0.05798 0.05996 0.06618 0.07160 Eigenvalues --- 0.07651 0.09548 0.11859 0.12630 0.15955 Eigenvalues --- 0.15996 0.16000 0.16000 0.16144 0.16247 Eigenvalues --- 0.17416 0.19632 0.21507 0.23207 0.31230 Eigenvalues --- 0.34533 0.35542 0.35563 0.35776 0.35815 Eigenvalues --- 0.35848 0.35919 0.36017 0.43275 0.46275 Eigenvalues --- 0.47440 0.54777 0.555611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.33069045D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17963 -0.14708 -0.07389 0.04134 Iteration 1 RMS(Cart)= 0.00110386 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68949 0.00042 -0.00010 -0.00068 -0.00078 2.68871 R2 2.70516 0.00019 -0.00037 0.00031 -0.00006 2.70510 R3 2.86663 0.00024 0.00015 0.00064 0.00080 2.86742 R4 2.70333 0.00019 -0.00023 -0.00007 -0.00030 2.70303 R5 1.82845 0.00001 -0.00005 -0.00006 -0.00010 1.82834 R6 1.89426 -0.00006 -0.00008 -0.00011 -0.00018 1.89407 R7 2.78009 -0.00003 -0.00002 -0.00013 -0.00015 2.77993 R8 2.04083 0.00005 0.00000 0.00013 0.00012 2.04095 R9 2.04491 -0.00002 0.00005 -0.00007 -0.00002 2.04489 R10 2.04414 0.00001 -0.00003 0.00008 0.00005 2.04419 R11 2.04794 0.00004 -0.00003 0.00012 0.00009 2.04802 R12 2.04414 0.00000 -0.00002 0.00001 0.00000 2.04414 R13 2.04292 0.00001 -0.00001 0.00001 0.00000 2.04292 R14 1.82465 -0.00006 0.00008 -0.00016 -0.00008 1.82457 R15 3.86455 0.00456 0.00000 0.00000 0.00000 3.86455 A1 1.98071 -0.00016 0.00016 -0.00053 -0.00037 1.98034 A2 1.90492 -0.00012 0.00017 0.00032 0.00049 1.90542 A3 1.78614 0.00050 -0.00011 -0.00012 -0.00024 1.78590 A4 1.93587 0.00010 0.00001 -0.00033 -0.00032 1.93556 A5 1.90230 -0.00008 -0.00005 0.00084 0.00079 1.90308 A6 1.94959 -0.00023 -0.00020 -0.00016 -0.00035 1.94924 A7 1.84349 0.00156 0.00038 0.00068 0.00104 1.84454 A8 1.97954 0.00004 0.00023 0.00045 0.00068 1.98022 A9 2.02335 0.00000 0.00025 -0.00005 0.00020 2.02355 A10 1.98069 -0.00003 0.00019 -0.00012 0.00007 1.98076 A11 1.89490 0.00003 0.00003 0.00013 0.00016 1.89506 A12 1.92571 -0.00003 0.00030 -0.00040 -0.00010 1.92561 A13 1.91546 0.00000 -0.00005 0.00013 0.00008 1.91554 A14 1.91450 -0.00001 -0.00014 -0.00003 -0.00017 1.91434 A15 1.89991 -0.00001 -0.00005 0.00003 -0.00003 1.89989 A16 1.91307 0.00002 -0.00010 0.00015 0.00005 1.91312 A17 1.96442 0.00005 -0.00007 0.00030 0.00023 1.96466 A18 1.90272 0.00001 0.00001 0.00003 0.00004 1.90276 A19 1.89402 0.00002 0.00001 0.00006 0.00007 1.89410 A20 1.91312 -0.00003 0.00003 -0.00017 -0.00014 1.91298 A21 1.89531 -0.00003 0.00000 -0.00019 -0.00019 1.89512 A22 1.89290 -0.00001 0.00002 -0.00004 -0.00002 1.89289 A23 1.91929 0.00007 0.00023 0.00023 0.00046 1.91975 D1 1.97252 0.00007 0.00219 0.00332 0.00550 1.97802 D2 -2.14198 0.00000 0.00245 0.00275 0.00520 -2.13678 D3 -0.07436 -0.00006 0.00224 0.00264 0.00489 -0.06947 D4 1.54920 -0.00022 0.00051 0.00078 0.00130 1.55050 D5 -0.78793 -0.00021 -0.00030 0.00053 0.00024 -0.78769 D6 -0.60262 -0.00002 0.00016 0.00101 0.00117 -0.60145 D7 -2.93974 -0.00001 -0.00065 0.00076 0.00011 -2.93963 D8 -2.75607 0.00025 0.00043 0.00085 0.00128 -2.75479 D9 1.18999 0.00026 -0.00038 0.00060 0.00022 1.19021 D10 1.07236 0.00021 -0.00027 0.00002 -0.00026 1.07210 D11 -3.11224 0.00021 -0.00024 -0.00018 -0.00042 -3.11266 D12 -1.00236 0.00021 -0.00020 -0.00017 -0.00037 -1.00273 D13 -3.01600 -0.00001 0.00007 -0.00067 -0.00060 -3.01660 D14 -0.91742 -0.00002 0.00010 -0.00086 -0.00077 -0.91819 D15 1.19246 -0.00001 0.00014 -0.00085 -0.00071 1.19175 D16 -0.88998 -0.00020 -0.00013 0.00007 -0.00006 -0.89004 D17 1.20860 -0.00021 -0.00010 -0.00013 -0.00022 1.20838 D18 -2.96471 -0.00020 -0.00006 -0.00012 -0.00017 -2.96488 D19 2.85138 -0.00001 0.00013 -0.00029 -0.00016 2.85122 D20 0.74919 -0.00005 0.00003 0.00001 0.00004 0.74923 D21 -1.39607 0.00003 0.00018 -0.00006 0.00013 -1.39594 D22 1.14166 0.00001 0.00037 0.00007 0.00044 1.14209 D23 -3.01495 0.00001 0.00037 0.00007 0.00044 -3.01452 D24 -0.95647 0.00001 0.00041 0.00008 0.00048 -0.95598 D25 -1.19496 -0.00001 -0.00045 -0.00044 -0.00090 -1.19585 D26 0.93162 -0.00001 -0.00046 -0.00044 -0.00090 0.93072 D27 2.99011 -0.00001 -0.00042 -0.00043 -0.00085 2.98926 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006979 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-7.039864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401613 -0.001028 0.010297 2 8 0 -0.353587 0.820763 1.170783 3 7 0 0.762853 -0.816067 -0.159571 4 1 0 0.698002 -1.705037 0.298831 5 6 0 -1.656676 -0.852675 0.054362 6 1 0 -2.516323 -0.198871 0.055408 7 1 0 -1.697435 -1.506972 -0.806564 8 1 0 -1.665828 -1.443661 0.960345 9 6 0 2.054812 -0.143260 0.045953 10 1 0 2.195888 0.182392 1.069963 11 1 0 2.852334 -0.818597 -0.233292 12 1 0 2.097715 0.722599 -0.599919 13 8 0 -0.454116 0.963357 -1.044781 14 1 0 -0.229790 0.545246 -1.885667 15 1 0 -0.308230 1.730724 0.845198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422805 0.000000 3 N 1.431477 2.386524 0.000000 4 H 2.048427 2.871552 1.002300 0.000000 5 C 1.517376 2.396838 2.429245 2.516107 0.000000 6 H 2.124424 2.638397 3.343673 3.558044 1.080025 7 H 2.148089 3.336791 2.636090 2.645609 1.082108 8 H 2.140566 2.625619 2.747104 2.468524 1.081737 9 C 2.460797 2.827538 1.471077 2.084233 3.778688 10 H 2.811324 2.630116 2.135946 2.529960 4.116438 11 H 3.363914 3.864823 2.090782 2.389577 4.518304 12 H 2.672572 3.025542 2.084048 2.942851 4.123715 13 O 1.430380 2.222422 2.330443 3.202030 2.439721 14 H 1.980560 3.071338 2.412037 3.270566 2.784583 15 H 1.924771 0.967518 2.939886 3.621530 3.019550 6 7 8 9 10 6 H 0.000000 7 H 1.767682 0.000000 8 H 1.758339 1.768325 0.000000 9 C 4.571483 4.082384 4.046025 0.000000 10 H 4.835248 4.640396 4.191530 1.083766 0.000000 11 H 5.412013 4.637122 4.714792 1.081710 1.769568 12 H 4.750570 4.406456 4.614257 1.081066 1.757831 13 O 2.610343 2.775809 3.358946 2.951105 3.479163 14 H 3.090262 2.744093 3.757359 3.069951 3.840745 15 H 3.036903 3.891129 3.454425 3.120029 2.952704 11 12 13 14 15 11 H 0.000000 12 H 1.754751 0.000000 13 O 3.842718 2.601482 0.000000 14 H 3.753651 2.664935 0.965519 0.000000 15 H 4.201350 2.982156 2.045032 2.978109 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407258 0.005250 -0.005596 2 8 0 -0.362591 -0.803136 -1.175591 3 7 0 0.761816 0.811272 0.175294 4 1 0 0.702867 1.705933 -0.272718 5 6 0 -1.657168 0.864835 -0.041230 6 1 0 -2.520691 0.216233 -0.051033 7 1 0 -1.695169 1.509215 0.827269 8 1 0 -1.661600 1.466457 -0.940221 9 6 0 2.050015 0.133221 -0.036497 10 1 0 2.190505 -0.181227 -1.064083 11 1 0 2.851174 0.800460 0.251660 12 1 0 2.086905 -0.740400 0.599215 13 8 0 -0.466902 -0.971120 1.038017 14 1 0 -0.241203 -0.564254 1.884036 15 1 0 -0.323086 -1.717110 -0.860659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9106418 2.8596957 2.7325525 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3565548266 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 0.000192 0.000168 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4322801. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.222742865 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110727 0.000230333 0.000187765 2 8 0.000041621 -0.000037077 -0.000050951 3 7 0.000135613 -0.000069567 -0.000061318 4 1 -0.000029612 0.000000576 -0.000004239 5 6 -0.000053370 -0.000081771 -0.000029693 6 1 -0.000000300 0.000009837 -0.000000906 7 1 0.000013305 0.000014075 -0.000003024 8 1 0.000013733 0.000010910 0.000000943 9 6 -0.000056357 -0.000014765 0.000005055 10 1 0.000006750 0.000006061 0.000005335 11 1 0.000012364 -0.000000693 -0.000002595 12 1 0.000013198 0.000015211 -0.000004978 13 8 -0.000354769 -0.002095505 -0.004962049 14 1 0.000001075 0.000031721 0.000010895 15 1 0.000367476 0.001980652 0.004909760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004962049 RMS 0.001129929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004577707 RMS 0.000611765 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 2 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.16D-07 DEPred=-7.04D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.78D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00424 0.00538 0.00750 0.01233 0.01285 Eigenvalues --- 0.02095 0.05798 0.05987 0.06902 0.07157 Eigenvalues --- 0.07651 0.09703 0.11880 0.12914 0.15940 Eigenvalues --- 0.15989 0.16000 0.16014 0.16121 0.16275 Eigenvalues --- 0.17175 0.19429 0.22201 0.23504 0.28836 Eigenvalues --- 0.33404 0.35533 0.35565 0.35777 0.35826 Eigenvalues --- 0.35880 0.35916 0.36052 0.43093 0.47276 Eigenvalues --- 0.47534 0.54871 0.558321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.57943275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11044 -0.04274 -0.13261 0.04680 0.01810 Iteration 1 RMS(Cart)= 0.00037313 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68871 0.00065 -0.00027 -0.00014 -0.00041 2.68830 R2 2.70510 0.00011 0.00015 0.00014 0.00029 2.70539 R3 2.86742 0.00005 0.00024 0.00002 0.00027 2.86769 R4 2.70303 0.00030 -0.00009 -0.00009 -0.00017 2.70285 R5 1.82834 0.00002 -0.00005 0.00001 -0.00004 1.82830 R6 1.89407 0.00000 -0.00004 0.00002 -0.00002 1.89405 R7 2.77993 -0.00002 -0.00002 -0.00006 -0.00008 2.77986 R8 2.04095 0.00001 0.00002 0.00001 0.00004 2.04099 R9 2.04489 -0.00001 0.00000 -0.00003 -0.00002 2.04486 R10 2.04419 -0.00001 0.00001 -0.00002 -0.00001 2.04417 R11 2.04802 0.00001 0.00003 0.00001 0.00004 2.04806 R12 2.04414 0.00001 -0.00001 0.00004 0.00003 2.04417 R13 2.04292 0.00002 0.00001 0.00004 0.00005 2.04297 R14 1.82457 -0.00002 0.00002 -0.00009 -0.00007 1.82450 R15 3.86455 0.00458 0.00000 0.00000 0.00000 3.86455 A1 1.98034 -0.00015 0.00015 -0.00014 0.00001 1.98035 A2 1.90542 -0.00018 0.00013 0.00034 0.00046 1.90588 A3 1.78590 0.00057 0.00005 0.00018 0.00023 1.78613 A4 1.93556 0.00016 -0.00022 -0.00006 -0.00028 1.93528 A5 1.90308 -0.00018 -0.00007 -0.00020 -0.00027 1.90281 A6 1.94924 -0.00020 -0.00001 -0.00010 -0.00011 1.94912 A7 1.84454 0.00133 0.00008 -0.00009 0.00000 1.84454 A8 1.98022 -0.00001 0.00009 -0.00023 -0.00015 1.98008 A9 2.02355 -0.00002 0.00003 -0.00012 -0.00009 2.02345 A10 1.98076 0.00002 -0.00009 0.00023 0.00014 1.98089 A11 1.89506 0.00000 0.00002 -0.00002 0.00000 1.89506 A12 1.92561 -0.00002 0.00005 -0.00022 -0.00017 1.92544 A13 1.91554 -0.00002 0.00001 -0.00013 -0.00011 1.91543 A14 1.91434 0.00001 -0.00005 0.00010 0.00005 1.91438 A15 1.89989 0.00001 -0.00002 0.00011 0.00009 1.89998 A16 1.91312 0.00002 -0.00001 0.00016 0.00015 1.91327 A17 1.96466 0.00001 0.00006 0.00000 0.00007 1.96472 A18 1.90276 0.00001 0.00001 0.00004 0.00005 1.90281 A19 1.89410 0.00002 0.00006 0.00006 0.00012 1.89421 A20 1.91298 -0.00001 -0.00007 0.00000 -0.00007 1.91291 A21 1.89512 -0.00001 -0.00004 -0.00005 -0.00009 1.89503 A22 1.89289 -0.00001 -0.00003 -0.00005 -0.00008 1.89281 A23 1.91975 0.00004 0.00043 -0.00021 0.00022 1.91997 D1 1.97802 0.00001 0.00015 0.00086 0.00100 1.97903 D2 -2.13678 -0.00002 0.00006 0.00093 0.00099 -2.13578 D3 -0.06947 -0.00004 0.00013 0.00105 0.00119 -0.06828 D4 1.55050 -0.00023 0.00015 0.00056 0.00071 1.55120 D5 -0.78769 -0.00024 0.00016 0.00060 0.00076 -0.78693 D6 -0.60145 -0.00001 0.00004 0.00027 0.00031 -0.60114 D7 -2.93963 -0.00001 0.00006 0.00030 0.00036 -2.93928 D8 -2.75479 0.00027 0.00025 0.00057 0.00083 -2.75396 D9 1.19021 0.00026 0.00026 0.00061 0.00088 1.19109 D10 1.07210 0.00023 -0.00005 0.00004 -0.00001 1.07209 D11 -3.11266 0.00022 -0.00007 0.00002 -0.00006 -3.11272 D12 -1.00273 0.00022 -0.00005 -0.00001 -0.00005 -1.00278 D13 -3.01660 0.00002 0.00007 0.00007 0.00013 -3.01647 D14 -0.91819 0.00002 0.00005 0.00004 0.00009 -0.91810 D15 1.19175 0.00002 0.00008 0.00001 0.00009 1.19184 D16 -0.89004 -0.00024 -0.00019 -0.00031 -0.00049 -0.89054 D17 1.20838 -0.00025 -0.00020 -0.00033 -0.00054 1.20784 D18 -2.96488 -0.00025 -0.00018 -0.00036 -0.00054 -2.96541 D19 2.85122 0.00000 -0.00028 -0.00046 -0.00074 2.85048 D20 0.74923 -0.00004 -0.00044 -0.00031 -0.00075 0.74848 D21 -1.39594 0.00002 -0.00011 -0.00002 -0.00013 -1.39607 D22 1.14209 -0.00001 0.00007 -0.00018 -0.00011 1.14199 D23 -3.01452 -0.00001 0.00004 -0.00016 -0.00012 -3.01463 D24 -0.95598 -0.00001 0.00004 -0.00016 -0.00011 -0.95609 D25 -1.19585 0.00001 0.00001 0.00006 0.00007 -1.19578 D26 0.93072 0.00001 -0.00003 0.00009 0.00006 0.93079 D27 2.98926 0.00001 -0.00002 0.00009 0.00007 2.98932 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.365658D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4228 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.4315 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.5174 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4304 -DE/DX = 0.0003 ! ! R5 R(2,15) 0.9675 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4711 -DE/DX = 0.0 ! ! R8 R(5,6) 1.08 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0821 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0838 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0811 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9655 -DE/DX = 0.0 ! ! R15 R(13,15) 2.045 -DE/DX = 0.0046 ! ! A1 A(2,1,3) 113.4651 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 109.1723 -DE/DX = -0.0002 ! ! A3 A(2,1,13) 102.3246 -DE/DX = 0.0006 ! ! A4 A(3,1,5) 110.8992 -DE/DX = 0.0002 ! ! A5 A(3,1,13) 109.0387 -DE/DX = -0.0002 ! ! A6 A(5,1,13) 111.6831 -DE/DX = -0.0002 ! ! A7 A(1,2,15) 105.6842 -DE/DX = 0.0013 ! ! A8 A(1,3,4) 113.4585 -DE/DX = 0.0 ! ! A9 A(1,3,9) 115.9406 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.4889 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5792 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.3295 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.7523 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.6833 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.8554 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.6138 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5666 -DE/DX = 0.0 ! ! A18 A(3,9,11) 109.0203 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.5237 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.6055 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5823 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.4544 -DE/DX = 0.0 ! ! A23 A(1,13,14) 109.9935 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 113.3324 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -122.4282 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -3.9802 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 88.8369 -DE/DX = -0.0002 ! ! D5 D(2,1,3,9) -45.1312 -DE/DX = -0.0002 ! ! D6 D(5,1,3,4) -34.4605 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -168.4287 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -157.8376 -DE/DX = 0.0003 ! ! D9 D(13,1,3,9) 68.1942 -DE/DX = 0.0003 ! ! D10 D(2,1,5,6) 61.427 -DE/DX = 0.0002 ! ! D11 D(2,1,5,7) -178.3425 -DE/DX = 0.0002 ! ! D12 D(2,1,5,8) -57.4522 -DE/DX = 0.0002 ! ! D13 D(3,1,5,6) -172.8387 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -52.6081 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 68.2821 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -50.9957 -DE/DX = -0.0002 ! ! D17 D(13,1,5,7) 69.2348 -DE/DX = -0.0002 ! ! D18 D(13,1,5,8) -169.8749 -DE/DX = -0.0002 ! ! D19 D(2,1,13,14) 163.363 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) 42.9278 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -79.9815 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.4372 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.719 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -54.7738 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.5173 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 53.3266 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 171.2718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01776908 RMS(Int)= 0.00868798 Iteration 2 RMS(Cart)= 0.00016346 RMS(Int)= 0.00868639 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00868639 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00868639 Iteration 1 RMS(Cart)= 0.00243619 RMS(Int)= 0.00119308 Iteration 2 RMS(Cart)= 0.00033456 RMS(Int)= 0.00126180 Iteration 3 RMS(Cart)= 0.00004596 RMS(Int)= 0.00128127 Iteration 4 RMS(Cart)= 0.00000631 RMS(Int)= 0.00128412 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00128451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402483 0.002748 0.017096 2 8 0 -0.352868 0.823869 1.158703 3 7 0 0.759622 -0.814893 -0.157670 4 1 0 0.692797 -1.705487 0.297257 5 6 0 -1.653370 -0.855409 0.058446 6 1 0 -2.516274 -0.205894 0.063160 7 1 0 -1.691500 -1.505940 -0.805433 8 1 0 -1.658646 -1.450451 0.961794 9 6 0 2.053609 -0.146408 0.048914 10 1 0 2.196902 0.174797 1.074040 11 1 0 2.849009 -0.822741 -0.234011 12 1 0 2.098161 0.721955 -0.593520 13 8 0 -0.454488 0.978095 -1.018634 14 1 0 -0.230538 0.572611 -1.865742 15 1 0 -0.311928 1.712063 0.776949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407113 0.000000 3 N 1.431632 2.378237 0.000000 4 H 2.048462 2.869346 1.002288 0.000000 5 C 1.517518 2.392038 2.422990 2.506823 0.000000 6 H 2.124562 2.634569 3.339333 3.549890 1.080044 7 H 2.148082 3.328330 2.627764 2.634505 1.082096 8 H 2.140604 2.629898 2.739554 2.456814 1.081731 9 C 2.460823 2.822091 1.471037 2.084277 3.774184 10 H 2.811323 2.632449 2.135970 2.530058 4.113071 11 H 3.364029 3.860439 2.090795 2.389715 4.511985 12 H 2.672701 3.014666 2.084119 2.942958 4.121543 13 O 1.423638 2.185157 2.330264 3.201475 2.441138 14 H 1.974688 3.037329 2.413109 3.274270 2.786789 15 H 1.872788 0.967627 2.899525 3.594333 2.984565 6 7 8 9 10 6 H 0.000000 7 H 1.767718 0.000000 8 H 1.758406 1.768403 0.000000 9 C 4.570293 4.074810 4.039148 0.000000 10 H 4.835373 4.634325 4.185604 1.083785 0.000000 11 H 5.408796 4.627040 4.705627 1.081727 1.769555 12 H 4.752383 4.401130 4.609983 1.081092 1.757808 13 O 2.612101 2.783179 3.357072 2.948680 3.471951 14 H 3.090522 2.753005 3.758621 3.065978 3.833151 15 H 3.007856 3.842225 3.442284 3.095112 2.957310 11 12 13 14 15 11 H 0.000000 12 H 1.754738 0.000000 13 O 3.843401 2.600450 0.000000 14 H 3.754086 2.657760 0.965486 0.000000 15 H 4.175978 2.943982 1.945032 2.879026 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407916 0.004983 -0.008357 2 8 0 -0.364343 -0.775420 -1.178417 3 7 0 0.760627 0.806536 0.195581 4 1 0 0.701164 1.713243 -0.227418 5 6 0 -1.651859 0.874088 -0.019420 6 1 0 -2.519943 0.232103 -0.047381 7 1 0 -1.685182 1.493792 0.867027 8 1 0 -1.651932 1.500881 -0.901049 9 6 0 2.049309 0.135442 -0.034383 10 1 0 2.190510 -0.150269 -1.070251 11 1 0 2.849973 0.794882 0.272553 12 1 0 2.086588 -0.755533 0.576791 13 8 0 -0.468235 -1.006107 0.992044 14 1 0 -0.241444 -0.632796 1.853071 15 1 0 -0.330711 -1.676920 -0.828464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9572964 2.8891296 2.7290399 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2640940052 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.013240 -0.000083 0.000714 Ang= -1.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322842. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220899589 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001046542 -0.011655348 -0.001118601 2 8 0.000462105 0.006618672 0.006981521 3 7 0.001357669 0.000112090 -0.001296871 4 1 -0.000023659 0.000030134 -0.000210663 5 6 -0.000836391 0.000260054 -0.001113199 6 1 -0.000206354 -0.000029600 0.000072058 7 1 -0.000164142 -0.000117388 0.000062028 8 1 0.000076294 0.000069650 0.000026457 9 6 -0.000161398 -0.000171841 0.000204136 10 1 0.000109846 0.000085000 -0.000005870 11 1 0.000026773 0.000047292 -0.000012278 12 1 0.000153442 0.000051029 0.000011902 13 8 -0.000062729 -0.002768648 -0.014296223 14 1 -0.000412396 0.001136839 -0.000886037 15 1 0.000727482 0.006332065 0.011581640 ------------------------------------------------------------------- Cartesian Forces: Max 0.014296223 RMS 0.003729324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012443015 RMS 0.002184663 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 3 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00424 0.00538 0.00750 0.01233 0.01285 Eigenvalues --- 0.02095 0.05800 0.05986 0.06868 0.07157 Eigenvalues --- 0.07650 0.09743 0.11916 0.12914 0.15938 Eigenvalues --- 0.15988 0.16000 0.16012 0.16121 0.16261 Eigenvalues --- 0.17143 0.19413 0.22244 0.23519 0.28838 Eigenvalues --- 0.33415 0.35533 0.35566 0.35777 0.35826 Eigenvalues --- 0.35880 0.35916 0.36052 0.43091 0.47278 Eigenvalues --- 0.47515 0.54847 0.557971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.22377968D-04 EMin= 4.24331772D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01146593 RMS(Int)= 0.00021570 Iteration 2 RMS(Cart)= 0.00018576 RMS(Int)= 0.00003496 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003496 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65906 0.01057 0.00000 0.02901 0.02891 2.68796 R2 2.70539 0.00126 0.00000 -0.00508 -0.00508 2.70032 R3 2.86769 0.00080 0.00000 -0.00150 -0.00150 2.86619 R4 2.69029 0.00477 0.00000 0.01482 0.01478 2.70506 R5 1.82855 0.00146 0.00000 0.00272 0.00272 1.83127 R6 1.89405 -0.00012 0.00000 -0.00017 -0.00017 1.89388 R7 2.77986 0.00015 0.00000 0.00000 0.00000 2.77986 R8 2.04099 0.00015 0.00000 -0.00005 -0.00005 2.04093 R9 2.04486 0.00003 0.00000 0.00019 0.00019 2.04506 R10 2.04417 -0.00002 0.00000 0.00014 0.00014 2.04431 R11 2.04806 0.00003 0.00000 -0.00061 -0.00061 2.04744 R12 2.04417 -0.00001 0.00000 0.00003 0.00003 2.04419 R13 2.04297 0.00004 0.00000 -0.00034 -0.00034 2.04263 R14 1.82450 0.00020 0.00000 0.00031 0.00031 1.82481 R15 3.67558 0.01244 0.00000 0.00000 0.00000 3.67558 A1 1.98635 0.00041 0.00000 0.00073 0.00069 1.98704 A2 1.91448 0.00038 0.00000 0.00268 0.00265 1.91713 A3 1.76373 -0.00089 0.00000 -0.01236 -0.01245 1.75128 A4 1.92780 0.00056 0.00000 0.01173 0.01168 1.93948 A5 1.90935 -0.00050 0.00000 0.00006 0.00009 1.90944 A6 1.95750 -0.00008 0.00000 -0.00515 -0.00513 1.95237 A7 1.78959 0.00133 0.00000 -0.00047 -0.00067 1.78892 A8 1.98008 -0.00002 0.00000 0.00255 0.00253 1.98261 A9 2.02345 0.00014 0.00000 0.00143 0.00141 2.02487 A10 1.98089 -0.00009 0.00000 0.00265 0.00263 1.98352 A11 1.89506 0.00020 0.00000 0.00055 0.00055 1.89562 A12 1.92544 0.00032 0.00000 0.00166 0.00166 1.92710 A13 1.91543 -0.00026 0.00000 -0.00057 -0.00057 1.91485 A14 1.91438 -0.00016 0.00000 0.00003 0.00003 1.91442 A15 1.89998 -0.00005 0.00000 -0.00069 -0.00069 1.89929 A16 1.91327 -0.00005 0.00000 -0.00100 -0.00100 1.91227 A17 1.96472 0.00015 0.00000 -0.00027 -0.00027 1.96445 A18 1.90281 0.00000 0.00000 -0.00075 -0.00075 1.90207 A19 1.89421 0.00018 0.00000 -0.00046 -0.00046 1.89375 A20 1.91291 -0.00008 0.00000 0.00129 0.00129 1.91420 A21 1.89503 -0.00015 0.00000 -0.00023 -0.00023 1.89480 A22 1.89281 -0.00012 0.00000 0.00044 0.00044 1.89325 A23 1.91997 0.00266 0.00000 0.01117 0.01117 1.93114 D1 1.97850 -0.00060 0.00000 0.03132 0.03133 2.00984 D2 -2.13513 0.00074 0.00000 0.04940 0.04939 -2.08573 D3 -0.06589 0.00034 0.00000 0.03829 0.03829 -0.02760 D4 1.56123 0.00092 0.00000 0.02129 0.02133 1.58257 D5 -0.77690 0.00094 0.00000 0.01288 0.01293 -0.76397 D6 -0.60113 -0.00033 0.00000 0.00801 0.00801 -0.59312 D7 -2.93927 -0.00031 0.00000 -0.00039 -0.00039 -2.93966 D8 -2.76400 -0.00026 0.00000 0.00655 0.00651 -2.75749 D9 1.18105 -0.00024 0.00000 -0.00185 -0.00190 1.17916 D10 1.06338 -0.00078 0.00000 -0.01018 -0.01023 1.05315 D11 -3.12143 -0.00065 0.00000 -0.00879 -0.00884 -3.13027 D12 -1.01150 -0.00069 0.00000 -0.00934 -0.00939 -1.02089 D13 -3.01657 0.00043 0.00000 0.00112 0.00114 -3.01544 D14 -0.91820 0.00055 0.00000 0.00251 0.00253 -0.91567 D15 1.19174 0.00052 0.00000 0.00196 0.00198 1.19371 D16 -0.88172 0.00013 0.00000 0.00602 0.00604 -0.87568 D17 1.21665 0.00025 0.00000 0.00741 0.00744 1.22409 D18 -2.95660 0.00022 0.00000 0.00685 0.00688 -2.94971 D19 2.84942 0.00012 0.00000 0.02446 0.02444 2.87386 D20 0.74939 0.00034 0.00000 0.03005 0.03005 0.77944 D21 -1.39592 0.00004 0.00000 0.01854 0.01857 -1.37735 D22 1.14199 0.00001 0.00000 0.00109 0.00109 1.14308 D23 -3.01463 0.00001 0.00000 0.00202 0.00203 -3.01260 D24 -0.95609 -0.00003 0.00000 0.00186 0.00186 -0.95423 D25 -1.19578 0.00000 0.00000 -0.00727 -0.00727 -1.20305 D26 0.93079 0.00000 0.00000 -0.00634 -0.00634 0.92445 D27 2.98932 -0.00004 0.00000 -0.00650 -0.00650 2.98282 Item Value Threshold Converged? Maximum Force 0.008643 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.051666 0.001800 NO RMS Displacement 0.011429 0.001200 NO Predicted change in Energy=-2.625168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396317 -0.007347 0.018284 2 8 0 -0.343719 0.833518 1.164333 3 7 0 0.766425 -0.819391 -0.156365 4 1 0 0.701328 -1.714455 0.289756 5 6 0 -1.653706 -0.854575 0.058609 6 1 0 -2.511496 -0.198363 0.062593 7 1 0 -1.697423 -1.506537 -0.804053 8 1 0 -1.664572 -1.448673 0.962614 9 6 0 2.059024 -0.148815 0.052122 10 1 0 2.201243 0.169785 1.077868 11 1 0 2.855265 -0.823011 -0.233576 12 1 0 2.101090 0.721509 -0.587517 13 8 0 -0.449568 0.976539 -1.020082 14 1 0 -0.250300 0.578368 -1.876955 15 1 0 -0.339269 1.720362 0.773716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422409 0.000000 3 N 1.428946 2.389303 0.000000 4 H 2.047618 2.889493 1.002198 0.000000 5 C 1.516723 2.405899 2.429915 2.517739 0.000000 6 H 2.124249 2.641565 3.343409 3.559828 1.080015 7 H 2.148647 3.344086 2.638601 2.644552 1.082197 8 H 2.139544 2.644567 2.749155 2.474037 1.081802 9 C 2.459646 2.824034 1.471038 2.085914 3.779220 10 H 2.810945 2.631511 2.135533 2.534013 4.116896 11 H 3.361774 3.864161 2.090270 2.389140 4.518538 12 H 2.671192 3.009753 2.083650 2.943274 4.123107 13 O 1.431458 2.191649 2.334526 3.206506 2.442642 14 H 1.989049 3.053402 2.438831 3.295038 2.787343 15 H 1.886507 0.969068 2.921978 3.621467 2.978158 6 7 8 9 10 6 H 0.000000 7 H 1.767797 0.000000 8 H 1.758008 1.767920 0.000000 9 C 4.570801 4.085015 4.047690 0.000000 10 H 4.834896 4.642335 4.192518 1.083461 0.000000 11 H 5.411102 4.638925 4.717123 1.081741 1.770106 12 H 4.748132 4.409056 4.614412 1.080912 1.757253 13 O 2.608472 2.787378 3.359906 2.951114 3.475491 14 H 3.078663 2.755379 3.764600 3.095661 3.861086 15 H 2.984254 3.840158 3.440187 3.125112 2.991821 11 12 13 14 15 11 H 0.000000 12 H 1.754878 0.000000 13 O 3.844332 2.599616 0.000000 14 H 3.782736 2.685549 0.965650 0.000000 15 H 4.205761 2.967492 1.945032 2.887581 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405531 0.015315 -0.009025 2 8 0 -0.358790 -0.802776 -1.171690 3 7 0 0.765114 0.811542 0.184625 4 1 0 0.710392 1.716045 -0.243486 5 6 0 -1.653982 0.876210 -0.035102 6 1 0 -2.518504 0.229165 -0.054283 7 1 0 -1.693094 1.511067 0.840442 8 1 0 -1.656453 1.488492 -0.926954 9 6 0 2.051219 0.131903 -0.034413 10 1 0 2.192681 -0.167414 -1.066054 11 1 0 2.853681 0.791888 0.266647 12 1 0 2.082686 -0.751530 0.587623 13 8 0 -0.471541 -0.988697 1.009146 14 1 0 -0.270293 -0.609975 1.874333 15 1 0 -0.364487 -1.697313 -0.799044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9265222 2.8789271 2.7189612 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6247446415 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008348 0.001015 0.000750 Ang= 0.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221152919 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177495 0.000044546 0.000328309 2 8 -0.000293629 0.000130736 -0.000143440 3 7 0.000112443 0.000023256 0.000050249 4 1 -0.000000438 0.000030222 -0.000117612 5 6 -0.000170562 -0.000152562 0.000030102 6 1 -0.000001222 0.000030954 0.000004253 7 1 0.000047028 0.000045603 -0.000007670 8 1 -0.000010017 -0.000028620 0.000024651 9 6 -0.000133956 -0.000114912 -0.000095151 10 1 0.000070838 0.000027749 0.000064647 11 1 0.000020325 0.000022423 0.000028980 12 1 0.000035905 0.000028106 -0.000004453 13 8 -0.000638388 -0.004476862 -0.010971866 14 1 -0.000070715 0.000084724 0.000034475 15 1 0.000854894 0.004304636 0.010774524 ------------------------------------------------------------------- Cartesian Forces: Max 0.010971866 RMS 0.002479274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010041180 RMS 0.001341941 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 3 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-04 DEPred=-2.63D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 5.0454D-01 2.9385D-01 Trust test= 9.65D-01 RLast= 9.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00541 0.00750 0.01235 0.01270 Eigenvalues --- 0.02072 0.05791 0.05981 0.06781 0.07161 Eigenvalues --- 0.07656 0.09865 0.11953 0.12963 0.15938 Eigenvalues --- 0.15994 0.16000 0.16013 0.16116 0.16306 Eigenvalues --- 0.17153 0.19405 0.22262 0.23480 0.29070 Eigenvalues --- 0.33088 0.35532 0.35552 0.35777 0.35822 Eigenvalues --- 0.35879 0.35917 0.36052 0.42933 0.47129 Eigenvalues --- 0.47424 0.54917 0.558011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.17179617D-06 EMin= 4.45670468D-03 Quartic linear search produced a step of -0.01525. Iteration 1 RMS(Cart)= 0.00399986 RMS(Int)= 0.00005066 Iteration 2 RMS(Cart)= 0.00004125 RMS(Int)= 0.00001310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001310 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68796 0.00146 -0.00044 0.00051 0.00003 2.68799 R2 2.70032 0.00008 0.00008 0.00133 0.00141 2.70172 R3 2.86619 0.00017 0.00002 0.00000 0.00002 2.86621 R4 2.70506 0.00084 -0.00023 0.00077 0.00052 2.70558 R5 1.83127 -0.00018 -0.00004 -0.00006 -0.00010 1.83117 R6 1.89388 -0.00008 0.00000 0.00007 0.00007 1.89395 R7 2.77986 -0.00002 0.00000 0.00024 0.00024 2.78009 R8 2.04093 0.00002 0.00000 -0.00001 -0.00001 2.04093 R9 2.04506 -0.00002 0.00000 -0.00010 -0.00010 2.04495 R10 2.04431 0.00004 0.00000 0.00010 0.00010 2.04441 R11 2.04744 0.00008 0.00001 0.00024 0.00025 2.04770 R12 2.04419 -0.00001 0.00000 -0.00005 -0.00005 2.04414 R13 2.04263 0.00003 0.00001 0.00006 0.00007 2.04270 R14 1.82481 -0.00008 0.00000 -0.00009 -0.00010 1.82472 R15 3.67558 0.01004 0.00000 0.00000 0.00000 3.67558 A1 1.98704 -0.00025 -0.00001 0.00163 0.00163 1.98867 A2 1.91713 -0.00049 -0.00004 -0.00085 -0.00088 1.91625 A3 1.75128 0.00120 0.00019 -0.00044 -0.00028 1.75101 A4 1.93948 0.00041 -0.00018 0.00031 0.00012 1.93960 A5 1.90944 -0.00039 0.00000 -0.00108 -0.00107 1.90837 A6 1.95237 -0.00046 0.00008 0.00037 0.00046 1.95283 A7 1.78892 0.00290 0.00001 -0.00026 -0.00033 1.78859 A8 1.98261 -0.00001 -0.00004 -0.00031 -0.00035 1.98226 A9 2.02487 0.00008 -0.00002 0.00020 0.00018 2.02505 A10 1.98352 -0.00003 -0.00004 -0.00062 -0.00066 1.98286 A11 1.89562 -0.00003 -0.00001 -0.00017 -0.00018 1.89544 A12 1.92710 -0.00009 -0.00003 -0.00056 -0.00058 1.92652 A13 1.91485 0.00004 0.00001 0.00032 0.00033 1.91518 A14 1.91442 0.00004 0.00000 0.00028 0.00028 1.91470 A15 1.89929 0.00000 0.00001 0.00003 0.00004 1.89933 A16 1.91227 0.00003 0.00002 0.00010 0.00012 1.91239 A17 1.96445 0.00007 0.00000 0.00043 0.00043 1.96488 A18 1.90207 0.00003 0.00001 0.00009 0.00010 1.90216 A19 1.89375 0.00004 0.00001 0.00024 0.00025 1.89400 A20 1.91420 -0.00006 -0.00002 -0.00053 -0.00055 1.91365 A21 1.89480 -0.00004 0.00000 0.00001 0.00002 1.89481 A22 1.89325 -0.00003 -0.00001 -0.00025 -0.00026 1.89299 A23 1.93114 0.00013 -0.00017 0.00052 0.00035 1.93149 D1 2.00984 -0.00008 -0.00048 -0.02159 -0.02206 1.98777 D2 -2.08573 -0.00011 -0.00075 -0.02063 -0.02138 -2.10711 D3 -0.02760 -0.00022 -0.00058 -0.02076 -0.02134 -0.04894 D4 1.58257 -0.00050 -0.00033 0.00035 0.00004 1.58261 D5 -0.76397 -0.00053 -0.00020 0.00144 0.00126 -0.76271 D6 -0.59312 0.00002 -0.00012 -0.00002 -0.00014 -0.59326 D7 -2.93966 -0.00001 0.00001 0.00108 0.00108 -2.93858 D8 -2.75749 0.00059 -0.00010 0.00006 -0.00006 -2.75754 D9 1.17916 0.00056 0.00003 0.00115 0.00116 1.18032 D10 1.05315 0.00045 0.00016 -0.00108 -0.00093 1.05221 D11 -3.13027 0.00043 0.00013 -0.00117 -0.00105 -3.13132 D12 -1.02089 0.00043 0.00014 -0.00120 -0.00107 -1.02195 D13 -3.01544 0.00005 -0.00002 0.00063 0.00061 -3.01482 D14 -0.91567 0.00003 -0.00004 0.00054 0.00050 -0.91517 D15 1.19371 0.00004 -0.00003 0.00051 0.00048 1.19419 D16 -0.87568 -0.00048 -0.00009 -0.00027 -0.00035 -0.87603 D17 1.22409 -0.00050 -0.00011 -0.00037 -0.00047 1.22362 D18 -2.94971 -0.00049 -0.00011 -0.00039 -0.00048 -2.95020 D19 2.87386 0.00012 -0.00037 0.00192 0.00155 2.87541 D20 0.77944 -0.00005 -0.00046 0.00073 0.00028 0.77971 D21 -1.37735 0.00001 -0.00028 0.00085 0.00057 -1.37677 D22 1.14308 0.00003 -0.00002 0.00004 0.00002 1.14310 D23 -3.01260 0.00001 -0.00003 -0.00029 -0.00032 -3.01293 D24 -0.95423 0.00001 -0.00003 -0.00041 -0.00044 -0.95467 D25 -1.20305 -0.00001 0.00011 0.00099 0.00110 -1.20195 D26 0.92445 -0.00003 0.00010 0.00066 0.00076 0.92521 D27 2.98282 -0.00003 0.00010 0.00054 0.00064 2.98347 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.028944 0.001800 NO RMS Displacement 0.003998 0.001200 NO Predicted change in Energy=-3.901243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398052 -0.007515 0.018330 2 8 0 -0.347978 0.834003 1.164030 3 7 0 0.765992 -0.818869 -0.156940 4 1 0 0.701527 -1.714051 0.289116 5 6 0 -1.654775 -0.855753 0.058639 6 1 0 -2.512972 -0.200079 0.062401 7 1 0 -1.697369 -1.507544 -0.804141 8 1 0 -1.665525 -1.449979 0.962627 9 6 0 2.058224 -0.147720 0.052863 10 1 0 2.200327 0.169888 1.079073 11 1 0 2.855034 -0.821113 -0.233040 12 1 0 2.100426 0.723258 -0.585937 13 8 0 -0.451179 0.976259 -1.020530 14 1 0 -0.251724 0.578188 -1.877349 15 1 0 -0.323952 1.719941 0.772205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422423 0.000000 3 N 1.429690 2.391208 0.000000 4 H 2.048089 2.891282 1.002234 0.000000 5 C 1.516735 2.405179 2.430627 2.518324 0.000000 6 H 2.124125 2.640097 3.344042 3.560409 1.080011 7 H 2.148202 3.343261 2.638426 2.644345 1.082143 8 H 2.139833 2.644440 2.750273 2.475133 1.081856 9 C 2.460517 2.826355 1.471163 2.085626 3.779908 10 H 2.812156 2.634791 2.136044 2.533705 4.117650 11 H 3.362692 3.866588 2.090429 2.389054 4.519365 12 H 2.672370 3.011533 2.083964 2.943317 4.124353 13 O 1.431734 2.191617 2.334475 3.206504 2.443260 14 H 1.989487 3.053636 2.438713 3.294939 2.787972 15 H 1.886246 0.969015 2.914935 3.616253 2.985711 6 7 8 9 10 6 H 0.000000 7 H 1.767927 0.000000 8 H 1.758073 1.767992 0.000000 9 C 4.571506 4.085102 4.048438 0.000000 10 H 4.835874 4.642446 4.193130 1.083594 0.000000 11 H 5.411881 4.639151 4.718108 1.081714 1.769849 12 H 4.749351 4.409913 4.615560 1.080948 1.757401 13 O 2.609119 2.787309 3.360680 2.951712 3.476931 14 H 3.079216 2.755348 3.765336 3.096534 3.862602 15 H 2.997016 3.845491 3.447386 3.111331 2.978056 11 12 13 14 15 11 H 0.000000 12 H 1.754722 0.000000 13 O 3.844701 2.600686 0.000000 14 H 3.783351 2.687266 0.965599 0.000000 15 H 4.192067 2.952210 1.945032 2.885993 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406043 0.015192 -0.009191 2 8 0 -0.361014 -0.803603 -1.171445 3 7 0 0.765169 0.811770 0.185078 4 1 0 0.710301 1.716296 -0.243054 5 6 0 -1.654586 0.875971 -0.035404 6 1 0 -2.518929 0.228687 -0.054355 7 1 0 -1.693209 1.510692 0.840194 8 1 0 -1.657422 1.488292 -0.927294 9 6 0 2.051529 0.132721 -0.035128 10 1 0 2.193230 -0.165566 -1.067175 11 1 0 2.853939 0.792640 0.266118 12 1 0 2.083874 -0.751262 0.586143 13 8 0 -0.471104 -0.988680 1.009567 14 1 0 -0.270073 -0.609797 1.874677 15 1 0 -0.346358 -1.697413 -0.797443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9252239 2.8777150 2.7176709 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.5833321233 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000108 -0.000223 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221155367 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127123 0.000129162 0.000158770 2 8 0.000113083 -0.000093686 -0.000222106 3 7 -0.000066671 0.000186246 0.000213358 4 1 -0.000026509 0.000028898 -0.000112635 5 6 -0.000066364 -0.000117784 0.000025218 6 1 0.000037350 0.000026915 0.000001826 7 1 0.000007199 -0.000005074 -0.000015749 8 1 0.000012203 -0.000003311 -0.000009104 9 6 -0.000177784 -0.000082705 -0.000081352 10 1 0.000005177 0.000008517 0.000031599 11 1 0.000014298 -0.000002082 0.000009579 12 1 0.000008247 0.000015525 -0.000016732 13 8 -0.000635390 -0.004499727 -0.010767646 14 1 -0.000028967 0.000004800 0.000029269 15 1 0.000677006 0.004404306 0.010755706 ------------------------------------------------------------------- Cartesian Forces: Max 0.010767646 RMS 0.002460502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010016123 RMS 0.001338439 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 3 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-06 DEPred=-3.90D-06 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.0454D-01 1.1316D-01 Trust test= 6.27D-01 RLast= 3.77D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00528 0.00689 0.00749 0.01141 0.01244 Eigenvalues --- 0.01998 0.05790 0.05965 0.06694 0.07153 Eigenvalues --- 0.07654 0.10154 0.11942 0.12955 0.15803 Eigenvalues --- 0.15982 0.16003 0.16014 0.16182 0.16236 Eigenvalues --- 0.17165 0.19350 0.22298 0.23493 0.29055 Eigenvalues --- 0.32707 0.35484 0.35745 0.35778 0.35828 Eigenvalues --- 0.35885 0.35921 0.36067 0.44530 0.47062 Eigenvalues --- 0.47855 0.54680 0.557991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.16150210D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67490 0.32510 Iteration 1 RMS(Cart)= 0.00151288 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68799 0.00134 -0.00001 -0.00050 -0.00050 2.68749 R2 2.70172 -0.00029 -0.00046 -0.00042 -0.00088 2.70085 R3 2.86621 0.00006 -0.00001 0.00048 0.00047 2.86669 R4 2.70558 0.00064 -0.00017 0.00013 -0.00004 2.70555 R5 1.83117 -0.00009 0.00003 -0.00019 -0.00015 1.83102 R6 1.89395 -0.00007 -0.00002 -0.00020 -0.00022 1.89372 R7 2.78009 -0.00017 -0.00008 -0.00038 -0.00045 2.77964 R8 2.04093 -0.00001 0.00000 0.00002 0.00002 2.04095 R9 2.04495 0.00002 0.00003 -0.00001 0.00003 2.04498 R10 2.04441 -0.00001 -0.00003 0.00003 0.00000 2.04441 R11 2.04770 0.00003 -0.00008 0.00017 0.00009 2.04778 R12 2.04414 0.00001 0.00002 0.00002 0.00003 2.04418 R13 2.04270 0.00002 -0.00002 0.00008 0.00006 2.04276 R14 1.82472 -0.00003 0.00003 -0.00014 -0.00011 1.82461 R15 3.67558 0.01002 0.00000 0.00000 0.00000 3.67558 A1 1.98867 -0.00032 -0.00053 0.00019 -0.00035 1.98833 A2 1.91625 -0.00044 0.00029 0.00032 0.00061 1.91685 A3 1.75101 0.00122 0.00009 0.00006 0.00015 1.75116 A4 1.93960 0.00037 -0.00004 -0.00014 -0.00018 1.93942 A5 1.90837 -0.00041 0.00035 -0.00040 -0.00006 1.90832 A6 1.95283 -0.00039 -0.00015 -0.00001 -0.00016 1.95268 A7 1.78859 0.00298 0.00011 0.00018 0.00030 1.78889 A8 1.98226 0.00000 0.00011 0.00055 0.00066 1.98292 A9 2.02505 -0.00002 -0.00006 0.00037 0.00031 2.02536 A10 1.98286 0.00004 0.00021 0.00069 0.00091 1.98377 A11 1.89544 -0.00006 0.00006 -0.00032 -0.00026 1.89518 A12 1.92652 0.00000 0.00019 -0.00033 -0.00014 1.92638 A13 1.91518 0.00000 -0.00011 0.00014 0.00004 1.91522 A14 1.91470 0.00003 -0.00009 0.00015 0.00005 1.91475 A15 1.89933 0.00003 -0.00001 0.00020 0.00018 1.89951 A16 1.91239 0.00000 -0.00004 0.00017 0.00013 1.91251 A17 1.96488 0.00000 -0.00014 0.00018 0.00004 1.96492 A18 1.90216 0.00001 -0.00003 0.00012 0.00009 1.90225 A19 1.89400 0.00001 -0.00008 0.00018 0.00010 1.89410 A20 1.91365 -0.00001 0.00018 -0.00028 -0.00010 1.91355 A21 1.89481 0.00000 -0.00001 -0.00011 -0.00011 1.89470 A22 1.89299 -0.00001 0.00008 -0.00010 -0.00001 1.89297 A23 1.93149 -0.00001 -0.00011 0.00028 0.00017 1.93165 D1 1.98777 0.00008 0.00717 0.00006 0.00724 1.99501 D2 -2.10711 -0.00002 0.00695 0.00027 0.00722 -2.09989 D3 -0.04894 -0.00002 0.00694 0.00042 0.00736 -0.04158 D4 1.58261 -0.00050 -0.00001 0.00293 0.00291 1.58552 D5 -0.76271 -0.00054 -0.00041 0.00084 0.00042 -0.76229 D6 -0.59326 0.00004 0.00005 0.00247 0.00251 -0.59075 D7 -2.93858 0.00000 -0.00035 0.00038 0.00002 -2.93855 D8 -2.75754 0.00056 0.00002 0.00285 0.00287 -2.75467 D9 1.18032 0.00052 -0.00038 0.00076 0.00039 1.18071 D10 1.05221 0.00049 0.00030 -0.00084 -0.00054 1.05168 D11 -3.13132 0.00049 0.00034 -0.00106 -0.00072 -3.13204 D12 -1.02195 0.00049 0.00035 -0.00097 -0.00063 -1.02258 D13 -3.01482 0.00002 -0.00020 -0.00046 -0.00066 -3.01549 D14 -0.91517 0.00001 -0.00016 -0.00068 -0.00084 -0.91602 D15 1.19419 0.00002 -0.00016 -0.00059 -0.00075 1.19344 D16 -0.87603 -0.00052 0.00011 -0.00109 -0.00098 -0.87701 D17 1.22362 -0.00052 0.00015 -0.00131 -0.00116 1.22246 D18 -2.95020 -0.00052 0.00016 -0.00122 -0.00107 -2.95126 D19 2.87541 0.00005 -0.00050 0.00158 0.00107 2.87648 D20 0.77971 -0.00004 -0.00009 0.00150 0.00141 0.78112 D21 -1.37677 0.00004 -0.00019 0.00197 0.00179 -1.37499 D22 1.14310 0.00001 -0.00001 0.00053 0.00052 1.14362 D23 -3.01293 0.00000 0.00011 0.00038 0.00048 -3.01244 D24 -0.95467 0.00001 0.00014 0.00043 0.00057 -0.95409 D25 -1.20195 -0.00001 -0.00036 -0.00150 -0.00186 -1.20381 D26 0.92521 -0.00002 -0.00025 -0.00165 -0.00190 0.92331 D27 2.98347 -0.00002 -0.00021 -0.00160 -0.00181 2.98166 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009868 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-1.014950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397387 -0.007161 0.018529 2 8 0 -0.346509 0.834606 1.163680 3 7 0 0.766108 -0.818538 -0.156493 4 1 0 0.701138 -1.714558 0.287538 5 6 0 -1.654354 -0.855481 0.058936 6 1 0 -2.512350 -0.199529 0.063216 7 1 0 -1.697226 -1.506767 -0.804229 8 1 0 -1.664835 -1.450126 0.962652 9 6 0 2.058487 -0.148142 0.053123 10 1 0 2.201054 0.169128 1.079421 11 1 0 2.854995 -0.821768 -0.233142 12 1 0 2.100986 0.723083 -0.585376 13 8 0 -0.450456 0.976073 -1.020816 14 1 0 -0.252473 0.577439 -1.877649 15 1 0 -0.329174 1.720655 0.771957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422157 0.000000 3 N 1.429226 2.390326 0.000000 4 H 2.048006 2.891958 1.002116 0.000000 5 C 1.516985 2.405682 2.430311 2.517661 0.000000 6 H 2.124163 2.640325 3.343611 3.559794 1.080022 7 H 2.148332 3.343520 2.638416 2.643347 1.082158 8 H 2.140079 2.645447 2.749705 2.474577 1.081857 9 C 2.460161 2.825445 1.470923 2.085906 3.779623 10 H 2.812200 2.634395 2.135893 2.534778 4.117692 11 H 3.362278 3.865788 2.090295 2.388991 4.518924 12 H 2.672046 3.010294 2.083851 2.943407 4.124267 13 O 1.431714 2.191538 2.334034 3.205847 2.443323 14 H 1.989534 3.053630 2.438982 3.294033 2.787273 15 H 1.886175 0.968933 2.917047 3.618963 2.983451 6 7 8 9 10 6 H 0.000000 7 H 1.767981 0.000000 8 H 1.758197 1.768085 0.000000 9 C 4.571137 4.084886 4.047905 0.000000 10 H 4.835779 4.642559 4.192936 1.083639 0.000000 11 H 5.411414 4.638758 4.717374 1.081732 1.769841 12 H 4.749185 4.409824 4.615261 1.080980 1.757392 13 O 2.609324 2.786726 3.360849 2.951610 3.477451 14 H 3.078584 2.753808 3.764717 3.097561 3.864036 15 H 2.992604 3.843459 3.445897 3.116096 2.983928 11 12 13 14 15 11 H 0.000000 12 H 1.754754 0.000000 13 O 3.844304 2.600668 0.000000 14 H 3.783984 2.688857 0.965541 0.000000 15 H 4.196793 2.956887 1.945031 2.886735 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405830 0.015068 -0.009423 2 8 0 -0.360033 -0.804173 -1.171007 3 7 0 0.765020 0.811387 0.184678 4 1 0 0.709968 1.716667 -0.241553 5 6 0 -1.654376 0.876270 -0.036064 6 1 0 -2.518693 0.228951 -0.055588 7 1 0 -1.693254 1.510618 0.839811 8 1 0 -1.656625 1.488875 -0.927761 9 6 0 2.051384 0.132701 -0.035017 10 1 0 2.193642 -0.165438 -1.067078 11 1 0 2.853624 0.792673 0.266633 12 1 0 2.083680 -0.751445 0.586080 13 8 0 -0.471272 -0.988112 1.009964 14 1 0 -0.271747 -0.608581 1.875074 15 1 0 -0.352374 -1.697978 -0.796995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9255170 2.8782823 2.7181332 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6031080378 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 0.000098 0.000060 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221156490 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085346 -0.000026193 0.000006314 2 8 -0.000030461 -0.000040927 -0.000056024 3 7 0.000017806 0.000056107 0.000123605 4 1 0.000007791 -0.000008995 -0.000045745 5 6 0.000005087 0.000010103 0.000013375 6 1 0.000005236 -0.000007165 0.000001619 7 1 -0.000006625 -0.000004919 -0.000000873 8 1 0.000005526 0.000006784 -0.000012909 9 6 -0.000065318 -0.000039504 -0.000022008 10 1 -0.000000587 0.000000435 -0.000002027 11 1 0.000008414 -0.000001949 0.000003613 12 1 -0.000004940 -0.000007514 -0.000004161 13 8 -0.000763079 -0.004381270 -0.010719037 14 1 -0.000003468 -0.000018370 0.000001542 15 1 0.000739272 0.004463380 0.010712716 ------------------------------------------------------------------- Cartesian Forces: Max 0.010719037 RMS 0.002449256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010024722 RMS 0.001338470 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 3 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.12D-06 DEPred=-1.01D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D-01 4.3442D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00512 0.00660 0.00740 0.01027 0.01244 Eigenvalues --- 0.01848 0.05801 0.05991 0.06844 0.07160 Eigenvalues --- 0.07654 0.10475 0.12046 0.13127 0.15841 Eigenvalues --- 0.15968 0.16001 0.16026 0.16170 0.16511 Eigenvalues --- 0.17204 0.19541 0.22400 0.23560 0.28761 Eigenvalues --- 0.32901 0.34773 0.35604 0.35779 0.35850 Eigenvalues --- 0.35903 0.35924 0.36077 0.42860 0.47069 Eigenvalues --- 0.48174 0.54874 0.558071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.73690697D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20553 -0.12405 -0.08148 Iteration 1 RMS(Cart)= 0.00040458 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68749 0.00149 -0.00010 -0.00006 -0.00016 2.68732 R2 2.70085 -0.00004 -0.00007 -0.00013 -0.00019 2.70065 R3 2.86669 -0.00001 0.00010 -0.00005 0.00005 2.86673 R4 2.70555 0.00069 0.00003 0.00015 0.00019 2.70573 R5 1.83102 -0.00002 -0.00004 0.00004 0.00000 1.83102 R6 1.89372 -0.00001 -0.00004 -0.00003 -0.00007 1.89365 R7 2.77964 -0.00008 -0.00007 -0.00028 -0.00035 2.77929 R8 2.04095 -0.00001 0.00000 -0.00003 -0.00003 2.04092 R9 2.04498 0.00000 0.00000 0.00002 0.00002 2.04500 R10 2.04441 -0.00001 0.00001 -0.00006 -0.00005 2.04436 R11 2.04778 0.00000 0.00004 -0.00002 0.00002 2.04780 R12 2.04418 0.00001 0.00000 0.00002 0.00003 2.04420 R13 2.04276 0.00000 0.00002 -0.00001 0.00000 2.04276 R14 1.82461 0.00001 -0.00003 0.00002 -0.00001 1.82460 R15 3.67558 0.01002 0.00000 0.00000 0.00000 3.67558 A1 1.98833 -0.00031 0.00006 0.00001 0.00007 1.98840 A2 1.91685 -0.00045 0.00005 -0.00008 -0.00003 1.91682 A3 1.75116 0.00118 0.00001 -0.00009 -0.00008 1.75108 A4 1.93942 0.00038 -0.00003 -0.00009 -0.00012 1.93930 A5 1.90832 -0.00032 -0.00010 0.00038 0.00028 1.90860 A6 1.95268 -0.00045 0.00001 -0.00013 -0.00012 1.95256 A7 1.78889 0.00293 0.00003 0.00011 0.00014 1.78902 A8 1.98292 0.00001 0.00011 0.00039 0.00050 1.98342 A9 2.02536 0.00001 0.00008 0.00022 0.00030 2.02566 A10 1.98377 0.00000 0.00013 0.00030 0.00043 1.98419 A11 1.89518 0.00000 -0.00007 0.00004 -0.00003 1.89515 A12 1.92638 0.00001 -0.00008 0.00013 0.00005 1.92643 A13 1.91522 -0.00001 0.00003 -0.00011 -0.00008 1.91514 A14 1.91475 0.00000 0.00003 -0.00002 0.00002 1.91477 A15 1.89951 0.00000 0.00004 0.00000 0.00004 1.89955 A16 1.91251 0.00000 0.00004 -0.00004 0.00000 1.91251 A17 1.96492 0.00000 0.00004 -0.00001 0.00003 1.96495 A18 1.90225 0.00001 0.00003 0.00007 0.00009 1.90235 A19 1.89410 -0.00001 0.00004 -0.00010 -0.00006 1.89404 A20 1.91355 0.00000 -0.00006 0.00000 -0.00006 1.91349 A21 1.89470 0.00001 -0.00002 0.00003 0.00001 1.89471 A22 1.89297 0.00000 -0.00002 0.00000 -0.00002 1.89295 A23 1.93165 -0.00003 0.00006 -0.00016 -0.00010 1.93156 D1 1.99501 0.00006 -0.00031 0.00011 -0.00020 1.99481 D2 -2.09989 -0.00004 -0.00026 -0.00007 -0.00033 -2.10022 D3 -0.04158 -0.00013 -0.00023 -0.00029 -0.00052 -0.04210 D4 1.58552 -0.00053 0.00060 0.00087 0.00148 1.58700 D5 -0.76229 -0.00055 0.00019 -0.00027 -0.00008 -0.76236 D6 -0.59075 0.00001 0.00051 0.00105 0.00156 -0.58919 D7 -2.93855 0.00000 0.00009 -0.00009 0.00000 -2.93855 D8 -2.75467 0.00055 0.00059 0.00101 0.00159 -2.75308 D9 1.18071 0.00053 0.00017 -0.00014 0.00004 1.18075 D10 1.05168 0.00046 -0.00019 -0.00033 -0.00052 1.05116 D11 -3.13204 0.00047 -0.00023 -0.00024 -0.00048 -3.13252 D12 -1.02258 0.00046 -0.00022 -0.00029 -0.00050 -1.02308 D13 -3.01549 -0.00001 -0.00009 -0.00045 -0.00054 -3.01602 D14 -0.91602 0.00000 -0.00013 -0.00036 -0.00050 -0.91651 D15 1.19344 -0.00001 -0.00012 -0.00041 -0.00052 1.19292 D16 -0.87701 -0.00046 -0.00023 -0.00011 -0.00034 -0.87734 D17 1.22246 -0.00046 -0.00028 -0.00003 -0.00030 1.22216 D18 -2.95126 -0.00046 -0.00026 -0.00007 -0.00033 -2.95159 D19 2.87648 0.00006 0.00035 0.00046 0.00081 2.87729 D20 0.78112 -0.00005 0.00031 0.00034 0.00065 0.78178 D21 -1.37499 0.00000 0.00041 0.00027 0.00068 -1.37430 D22 1.14362 0.00001 0.00011 0.00001 0.00012 1.14374 D23 -3.01244 0.00001 0.00007 0.00006 0.00013 -3.01231 D24 -0.95409 0.00001 0.00008 0.00004 0.00013 -0.95397 D25 -1.20381 -0.00002 -0.00029 -0.00118 -0.00147 -1.20528 D26 0.92331 -0.00001 -0.00033 -0.00113 -0.00146 0.92185 D27 2.98166 -0.00001 -0.00032 -0.00114 -0.00146 2.98020 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.313723D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4222 -DE/DX = 0.0015 ! ! R2 R(1,3) 1.4292 -DE/DX = 0.0 ! ! R3 R(1,5) 1.517 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4317 -DE/DX = 0.0007 ! ! R5 R(2,15) 0.9689 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0021 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4709 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.08 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,12) 1.081 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9655 -DE/DX = 0.0 ! ! R15 R(13,15) 1.945 -DE/DX = 0.01 ! ! A1 A(2,1,3) 113.9227 -DE/DX = -0.0003 ! ! A2 A(2,1,5) 109.8276 -DE/DX = -0.0005 ! ! A3 A(2,1,13) 100.334 -DE/DX = 0.0012 ! ! A4 A(3,1,5) 111.1206 -DE/DX = 0.0004 ! ! A5 A(3,1,13) 109.3385 -DE/DX = -0.0003 ! ! A6 A(5,1,13) 111.8801 -DE/DX = -0.0005 ! ! A7 A(1,2,15) 102.4957 -DE/DX = 0.0029 ! ! A8 A(1,3,4) 113.6132 -DE/DX = 0.0 ! ! A9 A(1,3,9) 116.0445 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.6615 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5857 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.3735 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.7338 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.7074 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.8338 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.579 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5816 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.9909 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.5237 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.6384 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5582 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.4595 -DE/DX = 0.0 ! ! A23 A(1,13,14) 110.6757 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 114.3056 -DE/DX = 0.0001 ! ! D2 D(5,1,2,15) -120.315 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -2.3825 -DE/DX = -0.0001 ! ! D4 D(2,1,3,4) 90.8436 -DE/DX = -0.0005 ! ! D5 D(2,1,3,9) -43.6758 -DE/DX = -0.0005 ! ! D6 D(5,1,3,4) -33.8473 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -168.3666 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -157.8309 -DE/DX = 0.0006 ! ! D9 D(13,1,3,9) 67.6497 -DE/DX = 0.0005 ! ! D10 D(2,1,5,6) 60.2566 -DE/DX = 0.0005 ! ! D11 D(2,1,5,7) -179.4526 -DE/DX = 0.0005 ! ! D12 D(2,1,5,8) -58.5895 -DE/DX = 0.0005 ! ! D13 D(3,1,5,6) -172.7746 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -52.4839 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 68.3792 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -50.2487 -DE/DX = -0.0005 ! ! D17 D(13,1,5,7) 70.042 -DE/DX = -0.0005 ! ! D18 D(13,1,5,8) -169.0949 -DE/DX = -0.0005 ! ! D19 D(2,1,13,14) 164.8101 -DE/DX = 0.0001 ! ! D20 D(3,1,13,14) 44.7551 -DE/DX = -0.0001 ! ! D21 D(5,1,13,14) -78.7809 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.5246 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.6004 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -54.6656 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -68.9732 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 52.9018 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 170.8365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01775325 RMS(Int)= 0.00867544 Iteration 2 RMS(Cart)= 0.00016138 RMS(Int)= 0.00867389 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00867389 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00867389 Iteration 1 RMS(Cart)= 0.00242987 RMS(Int)= 0.00118914 Iteration 2 RMS(Cart)= 0.00033307 RMS(Int)= 0.00125754 Iteration 3 RMS(Cart)= 0.00004567 RMS(Int)= 0.00127688 Iteration 4 RMS(Cart)= 0.00000626 RMS(Int)= 0.00127970 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00128009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398079 -0.003154 0.025059 2 8 0 -0.346528 0.838066 1.151305 3 7 0 0.762944 -0.817036 -0.153885 4 1 0 0.696001 -1.714884 0.286058 5 6 0 -1.650793 -0.857904 0.062900 6 1 0 -2.512008 -0.206243 0.070830 7 1 0 -1.691258 -1.505669 -0.803036 8 1 0 -1.657406 -1.456479 0.964023 9 6 0 2.057415 -0.151222 0.056132 10 1 0 2.202318 0.162324 1.083258 11 1 0 2.851625 -0.826203 -0.233363 12 1 0 2.101578 0.721923 -0.579627 13 8 0 -0.450923 0.991183 -0.995056 14 1 0 -0.254187 0.605060 -1.857883 15 1 0 -0.332694 1.699151 0.704634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406676 0.000000 3 N 1.429125 2.381976 0.000000 4 H 2.048207 2.890168 1.002079 0.000000 5 C 1.517010 2.400426 2.423796 2.508317 0.000000 6 H 2.124155 2.635775 3.338993 3.551569 1.080007 7 H 2.148395 3.334793 2.630345 2.632281 1.082166 8 H 2.140026 2.649229 2.741660 2.462709 1.081831 9 C 2.460150 2.820821 1.470738 2.085989 3.774950 10 H 2.812336 2.637778 2.135760 2.535435 4.114421 11 H 3.362256 3.862030 2.090213 2.388779 4.512265 12 H 2.672016 3.000473 2.083649 2.943312 4.121769 13 O 1.425529 2.154346 2.334673 3.206164 2.445011 14 H 1.983961 3.019607 2.441418 3.298709 2.789297 15 H 1.834105 0.970141 2.875530 3.590133 2.947496 6 7 8 9 10 6 H 0.000000 7 H 1.767988 0.000000 8 H 1.758188 1.768068 0.000000 9 C 4.569777 4.077406 4.040774 0.000000 10 H 4.835878 4.636835 4.187149 1.083649 0.000000 11 H 5.407905 4.628605 4.707690 1.081747 1.769824 12 H 4.750764 4.404280 4.610668 1.080983 1.757409 13 O 2.611132 2.794561 3.359262 2.949889 3.470747 14 H 3.078296 2.762799 3.765916 3.094983 3.857556 15 H 2.963383 3.793368 3.432222 3.091449 2.988558 11 12 13 14 15 11 H 0.000000 12 H 1.754755 0.000000 13 O 3.845763 2.600066 0.000000 14 H 3.785980 2.682764 0.965539 0.000000 15 H 4.170988 2.920613 1.845032 2.787416 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406234 0.014967 -0.011833 2 8 0 -0.362650 -0.781178 -1.170709 3 7 0 0.764215 0.806834 0.201226 4 1 0 0.709039 1.722283 -0.202597 5 6 0 -1.648413 0.885760 -0.017375 6 1 0 -2.517449 0.245487 -0.052626 7 1 0 -1.682740 1.498878 0.873686 8 1 0 -1.645978 1.519875 -0.893874 9 6 0 2.050932 0.134200 -0.033282 10 1 0 2.194062 -0.139828 -1.071895 11 1 0 2.852692 0.787346 0.284140 12 1 0 2.083241 -0.764109 0.567152 13 8 0 -0.473158 -1.018592 0.967662 14 1 0 -0.273468 -0.669658 1.845520 15 1 0 -0.360146 -1.659516 -0.758775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9709689 2.9074031 2.7145553 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.5143097217 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011276 -0.000085 0.000900 Ang= -1.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.218015928 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000820541 -0.012446498 -0.000872544 2 8 0.000334964 0.006978192 0.007256835 3 7 0.001285098 0.000278106 -0.001328828 4 1 -0.000049144 0.000060796 -0.000241163 5 6 -0.000850947 0.000331328 -0.001150302 6 1 -0.000222353 -0.000036067 0.000077144 7 1 -0.000177650 -0.000122618 0.000056439 8 1 0.000094800 0.000092146 0.000027720 9 6 -0.000175087 -0.000175036 0.000183941 10 1 0.000103078 0.000088257 -0.000005311 11 1 0.000025686 0.000047516 -0.000007075 12 1 0.000171553 0.000056576 0.000017578 13 8 -0.000497258 -0.005654360 -0.021306356 14 1 -0.000397204 0.001250895 -0.000989622 15 1 0.001175004 0.009250766 0.018281543 ------------------------------------------------------------------- Cartesian Forces: Max 0.021306356 RMS 0.005107430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018909063 RMS 0.002924433 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 4 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00512 0.00660 0.00740 0.01027 0.01244 Eigenvalues --- 0.01845 0.05801 0.05990 0.06808 0.07159 Eigenvalues --- 0.07654 0.10497 0.12096 0.13141 0.15838 Eigenvalues --- 0.15964 0.16001 0.16026 0.16162 0.16513 Eigenvalues --- 0.17170 0.19526 0.22430 0.23575 0.28767 Eigenvalues --- 0.32911 0.34774 0.35604 0.35779 0.35850 Eigenvalues --- 0.35903 0.35924 0.36077 0.42854 0.47069 Eigenvalues --- 0.48157 0.54817 0.557571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.50482802D-04 EMin= 5.11957827D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968160 RMS(Int)= 0.00011692 Iteration 2 RMS(Cart)= 0.00011382 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001678 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65823 0.01188 0.00000 0.02929 0.02931 2.68754 R2 2.70066 0.00108 0.00000 -0.00493 -0.00493 2.69572 R3 2.86673 0.00078 0.00000 -0.00137 -0.00137 2.86536 R4 2.69386 0.00547 0.00000 0.01604 0.01605 2.70991 R5 1.83330 0.00137 0.00000 0.00274 0.00274 1.83604 R6 1.89366 -0.00016 0.00000 -0.00033 -0.00033 1.89332 R7 2.77929 0.00015 0.00000 -0.00022 -0.00022 2.77907 R8 2.04092 0.00016 0.00000 -0.00006 -0.00006 2.04086 R9 2.04500 0.00003 0.00000 0.00014 0.00014 2.04514 R10 2.04437 -0.00003 0.00000 0.00022 0.00022 2.04458 R11 2.04780 0.00003 0.00000 -0.00024 -0.00024 2.04756 R12 2.04421 -0.00001 0.00000 0.00000 0.00000 2.04420 R13 2.04276 0.00004 0.00000 -0.00020 -0.00020 2.04256 R14 1.82460 0.00030 0.00000 0.00026 0.00026 1.82486 R15 3.48661 0.01891 0.00000 0.00000 0.00000 3.48660 A1 1.99440 0.00019 0.00000 0.00225 0.00218 1.99658 A2 1.92542 0.00003 0.00000 0.00183 0.00174 1.92717 A3 1.72862 -0.00011 0.00000 -0.01269 -0.01268 1.71594 A4 1.93169 0.00090 0.00000 0.01209 0.01207 1.94375 A5 1.91532 -0.00078 0.00000 -0.00177 -0.00176 1.91356 A6 1.96087 -0.00040 0.00000 -0.00462 -0.00463 1.95624 A7 1.73421 0.00308 0.00000 -0.00123 -0.00121 1.73300 A8 1.98342 -0.00005 0.00000 0.00229 0.00228 1.98570 A9 2.02566 0.00015 0.00000 0.00165 0.00164 2.02730 A10 1.98419 -0.00008 0.00000 0.00270 0.00269 1.98688 A11 1.89515 0.00022 0.00000 0.00009 0.00009 1.89524 A12 1.92643 0.00034 0.00000 0.00110 0.00110 1.92753 A13 1.91514 -0.00031 0.00000 -0.00048 -0.00048 1.91466 A14 1.91477 -0.00017 0.00000 0.00049 0.00049 1.91527 A15 1.89955 -0.00005 0.00000 -0.00050 -0.00050 1.89904 A16 1.91251 -0.00004 0.00000 -0.00071 -0.00071 1.91180 A17 1.96495 0.00014 0.00000 0.00004 0.00004 1.96499 A18 1.90235 0.00000 0.00000 -0.00059 -0.00059 1.90175 A19 1.89404 0.00021 0.00000 0.00004 0.00004 1.89408 A20 1.91349 -0.00007 0.00000 0.00063 0.00063 1.91412 A21 1.89471 -0.00016 0.00000 -0.00027 -0.00027 1.89444 A22 1.89295 -0.00013 0.00000 0.00016 0.00016 1.89311 A23 1.93156 0.00290 0.00000 0.01265 0.01265 1.94421 D1 1.99397 -0.00069 0.00000 0.00650 0.00651 2.00048 D2 -2.09969 0.00070 0.00000 0.02598 0.02597 -2.07372 D3 -0.04015 0.00020 0.00000 0.01506 0.01506 -0.02509 D4 1.59705 0.00060 0.00000 0.02362 0.02363 1.62068 D5 -0.75231 0.00061 0.00000 0.01502 0.01503 -0.73728 D6 -0.58918 -0.00033 0.00000 0.00949 0.00949 -0.57970 D7 -2.93854 -0.00032 0.00000 0.00089 0.00088 -2.93766 D8 -2.76313 0.00010 0.00000 0.00822 0.00822 -2.75491 D9 1.17069 0.00012 0.00000 -0.00038 -0.00039 1.17031 D10 1.04236 -0.00051 0.00000 -0.01200 -0.01201 1.03035 D11 -3.14132 -0.00038 0.00000 -0.01068 -0.01069 3.13118 D12 -1.03188 -0.00041 0.00000 -0.01117 -0.01118 -1.04306 D13 -3.01617 0.00045 0.00000 0.00147 0.00149 -3.01468 D14 -0.91666 0.00058 0.00000 0.00280 0.00281 -0.91385 D15 1.19277 0.00055 0.00000 0.00230 0.00232 1.19509 D16 -0.86840 -0.00018 0.00000 0.00476 0.00476 -0.86364 D17 1.23111 -0.00005 0.00000 0.00609 0.00608 1.23719 D18 -2.94264 -0.00008 0.00000 0.00560 0.00559 -2.93705 D19 2.87630 0.00017 0.00000 0.02562 0.02561 2.90192 D20 0.78270 0.00031 0.00000 0.03018 0.03016 0.81286 D21 -1.37424 0.00000 0.00000 0.01912 0.01915 -1.35509 D22 1.14374 0.00000 0.00000 0.00088 0.00088 1.14462 D23 -3.01231 0.00000 0.00000 0.00128 0.00129 -3.01103 D24 -0.95397 -0.00003 0.00000 0.00117 0.00117 -0.95280 D25 -1.20528 0.00000 0.00000 -0.00754 -0.00754 -1.21282 D26 0.92185 0.00000 0.00000 -0.00714 -0.00714 0.91471 D27 2.98020 -0.00003 0.00000 -0.00726 -0.00726 2.97294 Item Value Threshold Converged? Maximum Force 0.008964 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.038766 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-2.771700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393632 -0.013768 0.026392 2 8 0 -0.341489 0.848576 1.156108 3 7 0 0.768939 -0.820727 -0.153028 4 1 0 0.704187 -1.723495 0.276654 5 6 0 -1.652228 -0.858563 0.063396 6 1 0 -2.508502 -0.200471 0.070746 7 1 0 -1.697415 -1.507459 -0.801551 8 1 0 -1.663942 -1.456287 0.965170 9 6 0 2.061342 -0.152211 0.060312 10 1 0 2.204788 0.157761 1.088590 11 1 0 2.857134 -0.824176 -0.231835 12 1 0 2.103391 0.723575 -0.571771 13 8 0 -0.447144 0.988800 -0.997528 14 1 0 -0.274701 0.611340 -1.869491 15 1 0 -0.342723 1.706019 0.699184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422186 0.000000 3 N 1.426516 2.394464 0.000000 4 H 2.047195 2.912460 1.001904 0.000000 5 C 1.516282 2.413789 2.431115 2.519182 0.000000 6 H 2.123558 2.640919 3.343114 3.561372 1.079974 7 H 2.148593 3.349905 2.641039 2.641381 1.082239 8 H 2.139124 2.664156 2.751948 2.480623 1.081946 9 C 2.459109 2.824171 1.470623 2.087488 3.780151 10 H 2.812379 2.639188 2.135583 2.539718 4.118314 11 H 3.360197 3.867257 2.089685 2.387995 4.519147 12 H 2.671441 2.996436 2.083500 2.943764 4.124472 13 O 1.434022 2.160781 2.338039 3.210241 2.447557 14 H 1.999820 3.035621 2.467032 3.318979 2.791819 15 H 1.847406 0.971591 2.889031 3.610557 2.948917 6 7 8 9 10 6 H 0.000000 7 H 1.768327 0.000000 8 H 1.757939 1.767779 0.000000 9 C 4.570110 4.087513 4.049336 0.000000 10 H 4.835229 4.644651 4.193740 1.083520 0.000000 11 H 5.410232 4.640622 4.719377 1.081745 1.770106 12 H 4.747235 4.413211 4.615927 1.080878 1.757050 13 O 2.608595 2.798730 3.363217 2.951853 3.474948 14 H 3.068130 2.766572 3.773642 3.124780 3.886367 15 H 2.953005 3.796556 3.437520 3.104948 3.006419 11 12 13 14 15 11 H 0.000000 12 H 1.754770 0.000000 13 O 3.845962 2.599393 0.000000 14 H 3.814580 2.711456 0.965677 0.000000 15 H 4.184229 2.926431 1.845031 2.793035 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404263 0.025258 -0.012876 2 8 0 -0.358746 -0.806546 -1.165545 3 7 0 0.767964 0.811710 0.192849 4 1 0 0.716703 1.726639 -0.212229 5 6 0 -1.651607 0.887175 -0.031438 6 1 0 -2.516328 0.240810 -0.059952 7 1 0 -1.691868 1.512762 0.850753 8 1 0 -1.651881 1.509386 -0.916570 9 6 0 2.052421 0.132380 -0.033894 10 1 0 2.196004 -0.151270 -1.069723 11 1 0 2.855690 0.785632 0.279464 12 1 0 2.080509 -0.760805 0.574161 13 8 0 -0.474969 -1.004090 0.983046 14 1 0 -0.301179 -0.652859 1.865636 15 1 0 -0.372986 -1.676049 -0.732242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9388344 2.8969692 2.7042041 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8562122793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007163 0.000894 0.000265 Ang= 0.83 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322756. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.218289910 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201980 -0.000125408 0.000237760 2 8 -0.000191226 0.000144034 -0.000088354 3 7 0.000062793 0.000074916 0.000121843 4 1 0.000028467 -0.000026058 -0.000095893 5 6 -0.000048985 0.000044330 -0.000019144 6 1 -0.000004090 -0.000015649 0.000005044 7 1 -0.000006372 0.000008268 -0.000000170 8 1 0.000000572 0.000004703 -0.000008780 9 6 -0.000036406 -0.000078393 -0.000037612 10 1 0.000012117 0.000006843 -0.000002095 11 1 0.000013009 0.000007408 0.000014815 12 1 0.000007022 -0.000011735 0.000001424 13 8 -0.001196914 -0.007226710 -0.017568692 14 1 -0.000017543 -0.000006710 -0.000015526 15 1 0.001175576 0.007200162 0.017455379 ------------------------------------------------------------------- Cartesian Forces: Max 0.017568692 RMS 0.004001278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016343488 RMS 0.002182283 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 4 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-04 DEPred=-2.77D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 5.0454D-01 2.3512D-01 Trust test= 9.88D-01 RLast= 7.84D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00665 0.00741 0.01018 0.01246 Eigenvalues --- 0.01831 0.05796 0.05986 0.06715 0.07160 Eigenvalues --- 0.07656 0.10526 0.12270 0.13236 0.15840 Eigenvalues --- 0.15966 0.16001 0.16026 0.16164 0.16502 Eigenvalues --- 0.17178 0.19547 0.22422 0.23537 0.28891 Eigenvalues --- 0.32939 0.34794 0.35607 0.35779 0.35851 Eigenvalues --- 0.35907 0.35922 0.36081 0.42898 0.46981 Eigenvalues --- 0.47965 0.54893 0.557851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67492529D-06 EMin= 5.11671706D-03 Quartic linear search produced a step of 0.00584. Iteration 1 RMS(Cart)= 0.00159636 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68754 0.00246 0.00017 -0.00029 -0.00013 2.68742 R2 2.69572 0.00009 -0.00003 0.00019 0.00016 2.69588 R3 2.86536 0.00003 -0.00001 0.00016 0.00015 2.86551 R4 2.70991 0.00122 0.00009 0.00060 0.00069 2.71060 R5 1.83604 -0.00039 0.00002 -0.00033 -0.00031 1.83573 R6 1.89332 -0.00002 0.00000 -0.00009 -0.00009 1.89323 R7 2.77907 -0.00004 0.00000 -0.00032 -0.00032 2.77875 R8 2.04086 -0.00001 0.00000 -0.00004 -0.00004 2.04081 R9 2.04514 0.00000 0.00000 -0.00001 -0.00001 2.04512 R10 2.04458 -0.00001 0.00000 -0.00002 -0.00002 2.04456 R11 2.04756 0.00000 0.00000 0.00010 0.00010 2.04766 R12 2.04420 0.00000 0.00000 0.00001 0.00001 2.04421 R13 2.04256 -0.00001 0.00000 0.00002 0.00002 2.04259 R14 1.82486 0.00001 0.00000 -0.00004 -0.00004 1.82482 R15 3.48660 0.01634 0.00000 0.00000 0.00000 3.48660 A1 1.99658 -0.00048 0.00001 0.00092 0.00094 1.99751 A2 1.92717 -0.00078 0.00001 -0.00028 -0.00027 1.92690 A3 1.71594 0.00196 -0.00007 0.00000 -0.00008 1.71586 A4 1.94375 0.00069 0.00007 0.00007 0.00014 1.94389 A5 1.91356 -0.00054 -0.00001 -0.00018 -0.00019 1.91337 A6 1.95624 -0.00081 -0.00003 -0.00057 -0.00060 1.95564 A7 1.73300 0.00468 -0.00001 -0.00013 -0.00015 1.73285 A8 1.98570 0.00000 0.00001 0.00074 0.00075 1.98645 A9 2.02730 0.00010 0.00001 0.00078 0.00079 2.02809 A10 1.98688 -0.00005 0.00002 0.00040 0.00041 1.98729 A11 1.89524 0.00002 0.00000 -0.00011 -0.00011 1.89513 A12 1.92753 0.00000 0.00001 -0.00012 -0.00012 1.92741 A13 1.91466 0.00000 0.00000 0.00001 0.00001 1.91467 A14 1.91527 -0.00001 0.00000 0.00010 0.00010 1.91537 A15 1.89904 -0.00001 0.00000 0.00005 0.00005 1.89909 A16 1.91180 0.00000 0.00000 0.00007 0.00007 1.91187 A17 1.96499 0.00001 0.00000 0.00015 0.00015 1.96513 A18 1.90175 0.00002 0.00000 0.00019 0.00019 1.90194 A19 1.89408 0.00000 0.00000 0.00008 0.00008 1.89416 A20 1.91412 -0.00002 0.00000 -0.00028 -0.00027 1.91384 A21 1.89444 -0.00001 0.00000 -0.00002 -0.00002 1.89442 A22 1.89311 -0.00001 0.00000 -0.00013 -0.00012 1.89299 A23 1.94421 0.00000 0.00007 -0.00006 0.00002 1.94422 D1 2.00048 0.00004 0.00004 -0.00759 -0.00755 1.99293 D2 -2.07372 -0.00005 0.00015 -0.00699 -0.00683 -2.08055 D3 -0.02509 -0.00027 0.00009 -0.00773 -0.00764 -0.03273 D4 1.62068 -0.00086 0.00014 0.00315 0.00329 1.62397 D5 -0.73728 -0.00089 0.00009 0.00082 0.00091 -0.73638 D6 -0.57970 0.00000 0.00006 0.00272 0.00277 -0.57692 D7 -2.93766 -0.00003 0.00001 0.00038 0.00039 -2.93727 D8 -2.75491 0.00095 0.00005 0.00353 0.00358 -2.75133 D9 1.17031 0.00092 0.00000 0.00120 0.00119 1.17150 D10 1.03035 0.00073 -0.00007 -0.00147 -0.00154 1.02880 D11 3.13118 0.00073 -0.00006 -0.00149 -0.00156 3.12962 D12 -1.04306 0.00073 -0.00007 -0.00147 -0.00154 -1.04460 D13 -3.01468 0.00002 0.00001 -0.00041 -0.00040 -3.01508 D14 -0.91385 0.00003 0.00002 -0.00043 -0.00041 -0.91426 D15 1.19509 0.00002 0.00001 -0.00041 -0.00040 1.19470 D16 -0.86364 -0.00077 0.00003 -0.00101 -0.00098 -0.86462 D17 1.23719 -0.00077 0.00004 -0.00103 -0.00099 1.23620 D18 -2.93705 -0.00077 0.00003 -0.00101 -0.00098 -2.93802 D19 2.90192 0.00014 0.00015 0.00194 0.00209 2.90400 D20 0.81286 -0.00009 0.00018 0.00097 0.00114 0.81401 D21 -1.35509 -0.00001 0.00011 0.00141 0.00152 -1.35357 D22 1.14462 0.00002 0.00001 0.00010 0.00011 1.14473 D23 -3.01103 0.00002 0.00001 -0.00002 -0.00001 -3.01104 D24 -0.95280 0.00002 0.00001 -0.00001 -0.00001 -0.95281 D25 -1.21282 -0.00003 -0.00004 -0.00238 -0.00243 -1.21525 D26 0.91471 -0.00004 -0.00004 -0.00250 -0.00255 0.91217 D27 2.97294 -0.00003 -0.00004 -0.00250 -0.00254 2.97040 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.008760 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-1.260801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394035 -0.013560 0.026731 2 8 0 -0.343368 0.849557 1.155839 3 7 0 0.769018 -0.819969 -0.152695 4 1 0 0.704375 -1.723894 0.274450 5 6 0 -1.652403 -0.858847 0.063529 6 1 0 -2.508813 -0.200972 0.071292 7 1 0 -1.697386 -1.507306 -0.801749 8 1 0 -1.663795 -1.456978 0.965022 9 6 0 2.061457 -0.152041 0.061086 10 1 0 2.205076 0.157380 1.089563 11 1 0 2.857215 -0.823984 -0.231228 12 1 0 2.103937 0.724053 -0.570562 13 8 0 -0.448295 0.988602 -0.998060 14 1 0 -0.276890 0.610529 -1.869938 15 1 0 -0.338087 1.706343 0.698066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422119 0.000000 3 N 1.426599 2.395200 0.000000 4 H 2.047709 2.915006 1.001854 0.000000 5 C 1.516362 2.413578 2.431367 2.519365 0.000000 6 H 2.123533 2.639888 3.343278 3.561621 1.079952 7 H 2.148576 3.349674 2.641374 2.640752 1.082233 8 H 2.139191 2.664590 2.752027 2.481203 1.081934 9 C 2.459634 2.825750 1.470451 2.087562 3.780520 10 H 2.813221 2.641603 2.135574 2.540807 4.118933 11 H 3.360648 3.868905 2.089676 2.387523 4.519375 12 H 2.672208 2.997584 2.083416 2.943681 4.125255 13 O 1.434388 2.160932 2.338253 3.210228 2.447431 14 H 2.000141 3.035931 2.467625 3.318254 2.790949 15 H 1.847130 0.971425 2.886474 3.610084 2.951316 6 7 8 9 10 6 H 0.000000 7 H 1.768367 0.000000 8 H 1.757942 1.767807 0.000000 9 C 4.570543 4.087802 4.049378 0.000000 10 H 4.835912 4.645153 4.194022 1.083574 0.000000 11 H 5.410538 4.640777 4.719240 1.081751 1.769985 12 H 4.748169 4.413895 4.616353 1.080890 1.757089 13 O 2.608513 2.797914 3.363331 2.953254 3.476993 14 H 3.067310 2.764790 3.772942 3.127016 3.888977 15 H 2.956814 3.797984 3.440257 3.101153 3.003371 11 12 13 14 15 11 H 0.000000 12 H 1.754706 0.000000 13 O 3.847063 2.601274 0.000000 14 H 3.816518 2.714701 0.965655 0.000000 15 H 4.180443 2.921950 1.845032 2.792704 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404197 0.025315 -0.013290 2 8 0 -0.359942 -0.807696 -1.165052 3 7 0 0.768549 0.811134 0.192474 4 1 0 0.717641 1.727004 -0.210393 5 6 0 -1.651188 0.887873 -0.032316 6 1 0 -2.516118 0.241842 -0.061248 7 1 0 -1.691426 1.513348 0.849947 8 1 0 -1.650797 1.510148 -0.917390 9 6 0 2.053028 0.132148 -0.034064 10 1 0 2.197055 -0.151355 -1.069929 11 1 0 2.856256 0.785386 0.279448 12 1 0 2.081249 -0.761114 0.573891 13 8 0 -0.476075 -1.003258 0.983877 14 1 0 -0.303524 -0.651090 1.866313 15 1 0 -0.367905 -1.676487 -0.730534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9381318 2.8958651 2.7032146 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8304016621 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000321 0.000061 0.000169 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4322728. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.218290978 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002268 -0.000105659 -0.000015303 2 8 0.000077948 -0.000058620 -0.000074417 3 7 -0.000037209 0.000072280 0.000112586 4 1 -0.000005206 -0.000008594 -0.000044410 5 6 0.000045655 0.000037207 0.000024052 6 1 0.000009311 -0.000008222 -0.000000190 7 1 -0.000011762 -0.000007239 0.000003134 8 1 -0.000013029 -0.000012012 -0.000002751 9 6 -0.000034693 -0.000006672 -0.000001792 10 1 -0.000001857 0.000002706 -0.000007620 11 1 -0.000003997 -0.000001323 0.000004895 12 1 0.000006264 -0.000002196 -0.000008973 13 8 -0.001133257 -0.007265211 -0.017356161 14 1 0.000023364 -0.000027955 -0.000013871 15 1 0.001080736 0.007391510 0.017380820 ------------------------------------------------------------------- Cartesian Forces: Max 0.017380820 RMS 0.003981219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016313595 RMS 0.002177852 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 4 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-06 DEPred=-1.26D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.0454D-01 4.6184D-02 Trust test= 8.47D-01 RLast= 1.54D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00494 0.00668 0.00821 0.01021 0.01284 Eigenvalues --- 0.01748 0.05796 0.05992 0.06931 0.07157 Eigenvalues --- 0.07657 0.10461 0.12398 0.13360 0.15846 Eigenvalues --- 0.15972 0.15998 0.16050 0.16180 0.16484 Eigenvalues --- 0.17181 0.19520 0.22795 0.23303 0.28886 Eigenvalues --- 0.32914 0.34812 0.35613 0.35778 0.35851 Eigenvalues --- 0.35906 0.35929 0.36070 0.43210 0.47134 Eigenvalues --- 0.48152 0.55265 0.556691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.84086475D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80748 0.19252 Iteration 1 RMS(Cart)= 0.00074164 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68742 0.00244 0.00002 -0.00012 -0.00010 2.68732 R2 2.69588 -0.00010 -0.00003 -0.00034 -0.00037 2.69551 R3 2.86551 -0.00003 -0.00003 0.00006 0.00003 2.86554 R4 2.71060 0.00104 -0.00013 0.00039 0.00025 2.71085 R5 1.83573 -0.00020 0.00006 -0.00008 -0.00002 1.83571 R6 1.89323 -0.00001 0.00002 -0.00009 -0.00007 1.89315 R7 2.77875 -0.00004 0.00006 -0.00026 -0.00020 2.77855 R8 2.04081 -0.00001 0.00001 -0.00003 -0.00002 2.04079 R9 2.04512 0.00000 0.00000 0.00001 0.00001 2.04513 R10 2.04456 0.00000 0.00000 -0.00001 0.00000 2.04456 R11 2.04766 -0.00001 -0.00002 0.00000 -0.00002 2.04764 R12 2.04421 0.00000 0.00000 0.00001 0.00000 2.04422 R13 2.04259 0.00000 0.00000 0.00001 0.00001 2.04259 R14 1.82482 0.00003 0.00001 0.00003 0.00003 1.82486 R15 3.48660 0.01631 0.00000 0.00000 0.00000 3.48660 A1 1.99751 -0.00054 -0.00018 -0.00006 -0.00024 1.99728 A2 1.92690 -0.00073 0.00005 0.00004 0.00009 1.92699 A3 1.71586 0.00193 0.00002 -0.00014 -0.00012 1.71573 A4 1.94389 0.00066 -0.00003 0.00012 0.00009 1.94399 A5 1.91337 -0.00058 0.00004 0.00025 0.00028 1.91366 A6 1.95564 -0.00069 0.00012 -0.00025 -0.00014 1.95550 A7 1.73285 0.00477 0.00003 0.00021 0.00023 1.73309 A8 1.98645 0.00000 -0.00014 0.00064 0.00049 1.98694 A9 2.02809 -0.00001 -0.00015 0.00045 0.00030 2.02839 A10 1.98729 0.00001 -0.00008 0.00057 0.00049 1.98778 A11 1.89513 -0.00001 0.00002 -0.00002 0.00000 1.89513 A12 1.92741 0.00002 0.00002 0.00004 0.00007 1.92748 A13 1.91467 0.00002 0.00000 0.00010 0.00010 1.91476 A14 1.91537 -0.00001 -0.00002 -0.00006 -0.00008 1.91529 A15 1.89909 -0.00001 -0.00001 -0.00001 -0.00002 1.89907 A16 1.91187 -0.00002 -0.00001 -0.00005 -0.00006 1.91181 A17 1.96513 0.00000 -0.00003 0.00008 0.00005 1.96519 A18 1.90194 -0.00001 -0.00004 0.00004 0.00001 1.90195 A19 1.89416 0.00000 -0.00002 0.00004 0.00003 1.89418 A20 1.91384 0.00000 0.00005 -0.00008 -0.00003 1.91381 A21 1.89442 0.00000 0.00000 -0.00003 -0.00003 1.89439 A22 1.89299 0.00000 0.00002 -0.00005 -0.00003 1.89296 A23 1.94422 -0.00004 0.00000 -0.00008 -0.00008 1.94414 D1 1.99293 0.00011 0.00145 0.00165 0.00310 1.99603 D2 -2.08055 -0.00003 0.00132 0.00180 0.00312 -2.07743 D3 -0.03273 -0.00011 0.00147 0.00146 0.00294 -0.02980 D4 1.62397 -0.00085 -0.00063 0.00249 0.00186 1.62583 D5 -0.73638 -0.00086 -0.00017 0.00036 0.00018 -0.73620 D6 -0.57692 0.00002 -0.00053 0.00238 0.00185 -0.57507 D7 -2.93727 0.00001 -0.00007 0.00024 0.00017 -2.93710 D8 -2.75133 0.00086 -0.00069 0.00245 0.00176 -2.74958 D9 1.17150 0.00085 -0.00023 0.00031 0.00008 1.17158 D10 1.02880 0.00077 0.00030 -0.00064 -0.00034 1.02846 D11 3.12962 0.00077 0.00030 -0.00070 -0.00040 3.12922 D12 -1.04460 0.00077 0.00030 -0.00066 -0.00037 -1.04497 D13 -3.01508 0.00000 0.00008 -0.00059 -0.00051 -3.01559 D14 -0.91426 0.00000 0.00008 -0.00065 -0.00057 -0.91484 D15 1.19470 0.00000 0.00008 -0.00061 -0.00054 1.19416 D16 -0.86462 -0.00078 0.00019 -0.00036 -0.00017 -0.86479 D17 1.23620 -0.00078 0.00019 -0.00043 -0.00023 1.23597 D18 -2.93802 -0.00078 0.00019 -0.00039 -0.00020 -2.93823 D19 2.90400 0.00006 -0.00040 0.00035 -0.00006 2.90395 D20 0.81401 -0.00007 -0.00022 0.00039 0.00017 0.81417 D21 -1.35357 -0.00001 -0.00029 0.00023 -0.00006 -1.35363 D22 1.14473 0.00000 -0.00002 -0.00014 -0.00016 1.14457 D23 -3.01104 0.00000 0.00000 -0.00017 -0.00016 -3.01120 D24 -0.95281 0.00000 0.00000 -0.00018 -0.00018 -0.95299 D25 -1.21525 -0.00001 0.00047 -0.00231 -0.00185 -1.21710 D26 0.91217 -0.00001 0.00049 -0.00234 -0.00185 0.91032 D27 2.97040 -0.00001 0.00049 -0.00235 -0.00186 2.96853 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004600 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-2.366833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393769 -0.013492 0.026703 2 8 0 -0.342847 0.849785 1.155612 3 7 0 0.769160 -0.819791 -0.152463 4 1 0 0.704345 -1.724308 0.273308 5 6 0 -1.652195 -0.858710 0.063712 6 1 0 -2.508548 -0.200787 0.071808 7 1 0 -1.697547 -1.507018 -0.801665 8 1 0 -1.663463 -1.457041 0.965073 9 6 0 2.061677 -0.152238 0.061280 10 1 0 2.205317 0.157425 1.089672 11 1 0 2.857277 -0.824488 -0.230767 12 1 0 2.104522 0.723679 -0.570594 13 8 0 -0.448330 0.988714 -0.998216 14 1 0 -0.277076 0.610535 -1.870098 15 1 0 -0.340522 1.706648 0.697982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422067 0.000000 3 N 1.426402 2.394808 0.000000 4 H 2.047818 2.915652 1.001814 0.000000 5 C 1.516377 2.413626 2.431297 2.519220 0.000000 6 H 2.123536 2.639809 3.343178 3.561517 1.079940 7 H 2.148640 3.349726 2.641664 2.640429 1.082237 8 H 2.139274 2.664916 2.751841 2.481226 1.081933 9 C 2.459606 2.825482 1.470345 2.087753 3.780470 10 H 2.813248 2.641373 2.135509 2.541709 4.118923 11 H 3.360551 3.868595 2.089589 2.387233 4.519206 12 H 2.672385 2.997550 2.083345 2.943689 4.125436 13 O 1.434521 2.160880 2.338434 3.210283 2.447438 14 H 2.000220 3.035867 2.467938 3.317962 2.790923 15 H 1.847250 0.971414 2.887481 3.611586 2.950228 6 7 8 9 10 6 H 0.000000 7 H 1.768310 0.000000 8 H 1.757915 1.767773 0.000000 9 C 4.570496 4.088016 4.049200 0.000000 10 H 4.835793 4.645415 4.193982 1.083565 0.000000 11 H 5.410419 4.640926 4.718818 1.081753 1.769961 12 H 4.748446 4.414197 4.616441 1.080893 1.757068 13 O 2.608517 2.797830 3.363445 2.953716 3.477378 14 H 3.067362 2.764656 3.772948 3.127588 3.889450 15 H 2.954782 3.797118 3.439540 3.103451 3.005796 11 12 13 14 15 11 H 0.000000 12 H 1.754692 0.000000 13 O 3.847559 2.601953 0.000000 14 H 3.817180 2.715423 0.965673 0.000000 15 H 4.182719 2.924681 1.845032 2.792942 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404078 0.025414 -0.013290 2 8 0 -0.359637 -0.807413 -1.165114 3 7 0 0.768706 0.810789 0.192592 4 1 0 0.717890 1.727354 -0.208603 5 6 0 -1.650920 0.888211 -0.032400 6 1 0 -2.515943 0.242354 -0.061968 7 1 0 -1.691483 1.513269 0.850149 8 1 0 -1.650154 1.510960 -0.917139 9 6 0 2.053133 0.131942 -0.033966 10 1 0 2.197229 -0.151513 -1.069825 11 1 0 2.856327 0.785208 0.279585 12 1 0 2.081440 -0.761352 0.573944 13 8 0 -0.476616 -1.003499 0.983669 14 1 0 -0.304232 -0.651543 1.866242 15 1 0 -0.370812 -1.676372 -0.731029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9381564 2.8958711 2.7031183 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8309862763 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 0.000066 0.000099 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322756. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.218291245 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014466 -0.000047638 -0.000023778 2 8 0.000004891 -0.000030869 0.000002419 3 7 -0.000026958 0.000030098 0.000033294 4 1 -0.000006885 0.000001326 -0.000018675 5 6 0.000036938 0.000026112 0.000007623 6 1 -0.000000504 -0.000001258 -0.000002383 7 1 -0.000007648 -0.000006270 -0.000001056 8 1 -0.000001653 -0.000003645 0.000002462 9 6 -0.000011123 0.000007109 0.000003589 10 1 -0.000006283 0.000001135 -0.000003547 11 1 -0.000003084 -0.000003751 0.000001919 12 1 0.000004751 0.000002024 -0.000005171 13 8 -0.001130256 -0.007338418 -0.017350141 14 1 0.000019268 -0.000011568 -0.000003296 15 1 0.001114081 0.007375613 0.017356740 ------------------------------------------------------------------- Cartesian Forces: Max 0.017356740 RMS 0.003980689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016308665 RMS 0.002177101 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 4 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.68D-07 DEPred=-2.37D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.14D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00457 0.00574 0.00924 0.01067 0.01223 Eigenvalues --- 0.01743 0.05795 0.05989 0.06826 0.07155 Eigenvalues --- 0.07658 0.10492 0.12312 0.13340 0.15824 Eigenvalues --- 0.15911 0.16001 0.16006 0.16195 0.16495 Eigenvalues --- 0.17182 0.19493 0.22467 0.23674 0.29105 Eigenvalues --- 0.32842 0.34475 0.35569 0.35784 0.35850 Eigenvalues --- 0.35910 0.35930 0.36088 0.41616 0.47120 Eigenvalues --- 0.48666 0.55230 0.558621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.76242161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12578 -0.08139 -0.04439 Iteration 1 RMS(Cart)= 0.00037451 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68732 0.00249 -0.00002 -0.00002 -0.00004 2.68728 R2 2.69551 -0.00006 -0.00004 -0.00019 -0.00023 2.69528 R3 2.86554 -0.00003 0.00001 -0.00010 -0.00009 2.86545 R4 2.71085 0.00099 0.00006 0.00003 0.00009 2.71094 R5 1.83571 -0.00020 -0.00002 0.00005 0.00004 1.83574 R6 1.89315 -0.00001 -0.00001 -0.00003 -0.00004 1.89311 R7 2.77855 -0.00001 -0.00004 -0.00006 -0.00010 2.77845 R8 2.04079 0.00000 0.00000 0.00000 -0.00001 2.04078 R9 2.04513 0.00000 0.00000 0.00002 0.00002 2.04515 R10 2.04456 0.00000 0.00000 0.00002 0.00001 2.04457 R11 2.04764 0.00000 0.00000 -0.00001 0.00000 2.04764 R12 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R13 2.04259 0.00000 0.00000 0.00002 0.00002 2.04261 R14 1.82486 0.00001 0.00000 0.00003 0.00003 1.82489 R15 3.48660 0.01631 0.00000 0.00000 0.00000 3.48660 A1 1.99728 -0.00053 0.00001 -0.00011 -0.00010 1.99717 A2 1.92699 -0.00073 0.00000 0.00001 0.00001 1.92700 A3 1.71573 0.00194 -0.00002 -0.00003 -0.00005 1.71569 A4 1.94399 0.00067 0.00002 0.00004 0.00006 1.94405 A5 1.91366 -0.00059 0.00003 0.00000 0.00003 1.91369 A6 1.95550 -0.00071 -0.00004 0.00008 0.00004 1.95554 A7 1.73309 0.00473 0.00002 0.00004 0.00006 1.73314 A8 1.98694 0.00000 0.00010 0.00006 0.00015 1.98709 A9 2.02839 -0.00002 0.00007 -0.00006 0.00001 2.02840 A10 1.98778 0.00001 0.00008 0.00015 0.00023 1.98801 A11 1.89513 0.00000 0.00000 -0.00002 -0.00003 1.89510 A12 1.92748 0.00001 0.00000 0.00009 0.00010 1.92757 A13 1.91476 0.00000 0.00001 0.00003 0.00004 1.91480 A14 1.91529 -0.00001 -0.00001 -0.00004 -0.00005 1.91524 A15 1.89907 0.00000 0.00000 -0.00001 -0.00001 1.89905 A16 1.91181 -0.00001 0.00000 -0.00004 -0.00005 1.91176 A17 1.96519 -0.00001 0.00001 -0.00003 -0.00002 1.96517 A18 1.90195 -0.00001 0.00001 -0.00005 -0.00004 1.90191 A19 1.89418 0.00001 0.00001 0.00006 0.00007 1.89425 A20 1.91381 0.00000 -0.00002 0.00001 -0.00001 1.91380 A21 1.89439 0.00000 0.00000 0.00001 0.00001 1.89440 A22 1.89296 0.00000 -0.00001 -0.00001 -0.00001 1.89295 A23 1.94414 -0.00002 -0.00001 -0.00010 -0.00010 1.94403 D1 1.99603 0.00008 0.00006 -0.00052 -0.00046 1.99557 D2 -2.07743 -0.00005 0.00009 -0.00054 -0.00046 -2.07789 D3 -0.02980 -0.00015 0.00003 -0.00046 -0.00043 -0.03023 D4 1.62583 -0.00086 0.00038 0.00056 0.00094 1.62678 D5 -0.73620 -0.00087 0.00006 0.00033 0.00039 -0.73580 D6 -0.57507 0.00001 0.00036 0.00061 0.00096 -0.57411 D7 -2.93710 0.00000 0.00004 0.00037 0.00041 -2.93669 D8 -2.74958 0.00087 0.00038 0.00047 0.00085 -2.74873 D9 1.17158 0.00087 0.00006 0.00024 0.00030 1.17188 D10 1.02846 0.00077 -0.00011 0.00008 -0.00003 1.02843 D11 3.12922 0.00077 -0.00012 0.00007 -0.00005 3.12917 D12 -1.04497 0.00077 -0.00011 0.00009 -0.00002 -1.04499 D13 -3.01559 0.00001 -0.00008 -0.00003 -0.00011 -3.01571 D14 -0.91484 0.00001 -0.00009 -0.00004 -0.00013 -0.91497 D15 1.19416 0.00001 -0.00009 -0.00002 -0.00010 1.19406 D16 -0.86479 -0.00078 -0.00007 0.00006 0.00000 -0.86479 D17 1.23597 -0.00078 -0.00007 0.00005 -0.00002 1.23595 D18 -2.93823 -0.00078 -0.00007 0.00008 0.00001 -2.93821 D19 2.90395 0.00006 0.00009 -0.00085 -0.00076 2.90319 D20 0.81417 -0.00008 0.00007 -0.00071 -0.00063 0.81354 D21 -1.35363 -0.00001 0.00006 -0.00082 -0.00076 -1.35439 D22 1.14457 0.00000 -0.00002 -0.00056 -0.00058 1.14399 D23 -3.01120 -0.00001 -0.00002 -0.00061 -0.00063 -3.01183 D24 -0.95299 0.00000 -0.00002 -0.00060 -0.00063 -0.95362 D25 -1.21710 0.00000 -0.00034 -0.00076 -0.00110 -1.21819 D26 0.91032 0.00000 -0.00035 -0.00080 -0.00115 0.90917 D27 2.96853 0.00000 -0.00035 -0.00080 -0.00114 2.96739 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001709 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-4.764982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0025 ! ! R2 R(1,3) 1.4264 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.5164 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4345 -DE/DX = 0.001 ! ! R5 R(2,15) 0.9714 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.0018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4703 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0818 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0809 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9657 -DE/DX = 0.0 ! ! R15 R(13,15) 1.845 -DE/DX = 0.0163 ! ! A1 A(2,1,3) 114.4355 -DE/DX = -0.0005 ! ! A2 A(2,1,5) 110.4085 -DE/DX = -0.0007 ! ! A3 A(2,1,13) 98.3044 -DE/DX = 0.0019 ! ! A4 A(3,1,5) 111.3823 -DE/DX = 0.0007 ! ! A5 A(3,1,13) 109.6445 -DE/DX = -0.0006 ! ! A6 A(5,1,13) 112.042 -DE/DX = -0.0007 ! ! A7 A(1,2,15) 99.2985 -DE/DX = 0.0047 ! ! A8 A(1,3,4) 113.8434 -DE/DX = 0.0 ! ! A9 A(1,3,9) 116.218 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.8917 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5831 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.4363 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.7079 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.7378 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.8086 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.5387 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5969 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.9736 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.5286 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.6534 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5407 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.4587 -DE/DX = 0.0 ! ! A23 A(1,13,14) 111.3909 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 114.3641 -DE/DX = 0.0001 ! ! D2 D(5,1,2,15) -119.0281 -DE/DX = -0.0001 ! ! D3 D(13,1,2,15) -1.7073 -DE/DX = -0.0002 ! ! D4 D(2,1,3,4) 93.1535 -DE/DX = -0.0009 ! ! D5 D(2,1,3,9) -42.181 -DE/DX = -0.0009 ! ! D6 D(5,1,3,4) -32.9493 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -168.2837 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -157.5391 -DE/DX = 0.0009 ! ! D9 D(13,1,3,9) 67.1264 -DE/DX = 0.0009 ! ! D10 D(2,1,5,6) 58.9266 -DE/DX = 0.0008 ! ! D11 D(2,1,5,7) 179.2912 -DE/DX = 0.0008 ! ! D12 D(2,1,5,8) -59.8724 -DE/DX = 0.0008 ! ! D13 D(3,1,5,6) -172.7808 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -52.4162 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 68.4202 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -49.5489 -DE/DX = -0.0008 ! ! D17 D(13,1,5,7) 70.8157 -DE/DX = -0.0008 ! ! D18 D(13,1,5,8) -168.3479 -DE/DX = -0.0008 ! ! D19 D(2,1,13,14) 166.3838 -DE/DX = 0.0001 ! ! D20 D(3,1,13,14) 46.6487 -DE/DX = -0.0001 ! ! D21 D(5,1,13,14) -77.5574 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.5789 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.5291 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -54.6023 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -69.7345 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 52.1575 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 170.0844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01775173 RMS(Int)= 0.00867420 Iteration 2 RMS(Cart)= 0.00015821 RMS(Int)= 0.00867269 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00867269 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00867269 Iteration 1 RMS(Cart)= 0.00243173 RMS(Int)= 0.00118982 Iteration 2 RMS(Cart)= 0.00033361 RMS(Int)= 0.00125831 Iteration 3 RMS(Cart)= 0.00004579 RMS(Int)= 0.00127769 Iteration 4 RMS(Cart)= 0.00000629 RMS(Int)= 0.00128053 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00128092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394531 -0.009386 0.032929 2 8 0 -0.342534 0.853189 1.142915 3 7 0 0.765863 -0.818212 -0.150291 4 1 0 0.699021 -1.724145 0.272089 5 6 0 -1.648701 -0.860912 0.067785 6 1 0 -2.508257 -0.207235 0.079220 7 1 0 -1.691759 -1.506096 -0.800051 8 1 0 -1.656229 -1.462806 0.966819 9 6 0 2.060432 -0.154960 0.064069 10 1 0 2.205910 0.151414 1.093185 11 1 0 2.853811 -0.828698 -0.230573 12 1 0 2.105262 0.722589 -0.565417 13 8 0 -0.448798 1.003777 -0.972789 14 1 0 -0.277717 0.638483 -1.850200 15 1 0 -0.343769 1.681911 0.631655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406701 0.000000 3 N 1.426283 2.386317 0.000000 4 H 2.047791 2.913044 1.001792 0.000000 5 C 1.516330 2.408344 2.424769 2.509723 0.000000 6 H 2.123471 2.635584 3.338538 3.553146 1.079935 7 H 2.148674 3.340921 2.633492 2.629231 1.082246 8 H 2.139267 2.668452 2.744078 2.469442 1.081940 9 C 2.459472 2.820376 1.470293 2.087835 3.775719 10 H 2.812879 2.643771 2.135449 2.542171 4.115128 11 H 3.360421 3.864174 2.089517 2.386968 4.512502 12 H 2.672596 2.987836 2.083360 2.943712 4.123186 13 O 1.428605 2.123717 2.339134 3.210726 2.449413 14 H 1.994882 3.001506 2.469961 3.322670 2.794002 15 H 1.794864 0.973740 2.844880 3.580212 2.913202 6 7 8 9 10 6 H 0.000000 7 H 1.768284 0.000000 8 H 1.757908 1.767757 0.000000 9 C 4.569014 4.080589 4.042151 0.000000 10 H 4.835300 4.639343 4.187815 1.083563 0.000000 11 H 5.406845 4.630916 4.709172 1.081753 1.769953 12 H 4.750231 4.409020 4.612213 1.080904 1.757080 13 O 2.610487 2.806109 3.362142 2.951945 3.470194 14 H 3.068096 2.775166 3.775090 3.124246 3.881900 15 H 2.925589 3.745698 3.424053 3.078381 3.009367 11 12 13 14 15 11 H 0.000000 12 H 1.754691 0.000000 13 O 3.849166 2.601585 0.000000 14 H 3.818675 2.708565 0.965691 0.000000 15 H 4.155853 2.889815 1.745032 2.693085 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404536 0.025245 -0.015435 2 8 0 -0.361904 -0.788272 -1.162248 3 7 0 0.767646 0.806842 0.206779 4 1 0 0.716497 1.731453 -0.175405 5 6 0 -1.645139 0.897117 -0.016432 6 1 0 -2.514736 0.258192 -0.059281 7 1 0 -1.681329 1.504016 0.878900 8 1 0 -1.639964 1.538102 -0.888044 9 6 0 2.052496 0.133388 -0.032765 10 1 0 2.196972 -0.129575 -1.073960 11 1 0 2.855194 0.780910 0.293701 12 1 0 2.081315 -0.771654 0.557509 13 8 0 -0.478304 -1.030287 0.944420 14 1 0 -0.304783 -0.706764 1.837607 15 1 0 -0.377947 -1.638604 -0.688067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9830081 2.9250409 2.7000130 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.7595477014 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.02D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009672 -0.000091 0.000811 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213638121 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743101 -0.013137407 -0.000417406 2 8 0.000293342 0.006988749 0.007788538 3 7 0.001288879 0.000342984 -0.001469709 4 1 -0.000058142 0.000069192 -0.000232320 5 6 -0.000880865 0.000373536 -0.001206399 6 1 -0.000232036 -0.000034781 0.000080340 7 1 -0.000179969 -0.000120605 0.000047700 8 1 0.000124293 0.000128580 0.000023812 9 6 -0.000139447 -0.000170656 0.000214040 10 1 0.000081253 0.000085738 -0.000013066 11 1 0.000023732 0.000041809 -0.000013104 12 1 0.000175249 0.000056834 0.000020605 13 8 -0.001040149 -0.009106588 -0.029650357 14 1 -0.000365407 0.001417895 -0.001093875 15 1 0.001652369 0.013064720 0.025921201 ------------------------------------------------------------------- Cartesian Forces: Max 0.029650357 RMS 0.006833562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026496156 RMS 0.003864065 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 5 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00457 0.00574 0.00924 0.01067 0.01223 Eigenvalues --- 0.01743 0.05794 0.05987 0.06790 0.07155 Eigenvalues --- 0.07658 0.10500 0.12367 0.13356 0.15822 Eigenvalues --- 0.15909 0.16000 0.16005 0.16185 0.16491 Eigenvalues --- 0.17147 0.19472 0.22507 0.23689 0.29109 Eigenvalues --- 0.32849 0.34477 0.35569 0.35784 0.35850 Eigenvalues --- 0.35910 0.35930 0.36088 0.41606 0.47120 Eigenvalues --- 0.48639 0.55201 0.557401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01176792D-04 EMin= 4.57351993D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00999704 RMS(Int)= 0.00010091 Iteration 2 RMS(Cart)= 0.00009874 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002251 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65828 0.01337 0.00000 0.03008 0.03012 2.68840 R2 2.69528 0.00107 0.00000 -0.00625 -0.00625 2.68904 R3 2.86545 0.00075 0.00000 -0.00208 -0.00208 2.86337 R4 2.69967 0.00634 0.00000 0.01830 0.01831 2.71798 R5 1.84010 0.00154 0.00000 0.00370 0.00370 1.84380 R6 1.89311 -0.00016 0.00000 -0.00061 -0.00061 1.89250 R7 2.77845 0.00016 0.00000 -0.00092 -0.00092 2.77753 R8 2.04078 0.00016 0.00000 -0.00015 -0.00015 2.04064 R9 2.04515 0.00004 0.00000 0.00023 0.00023 2.04538 R10 2.04457 -0.00005 0.00000 0.00022 0.00022 2.04479 R11 2.04764 0.00002 0.00000 -0.00024 -0.00024 2.04740 R12 2.04422 -0.00001 0.00000 0.00000 0.00000 2.04421 R13 2.04261 0.00004 0.00000 -0.00009 -0.00009 2.04252 R14 1.82489 0.00039 0.00000 0.00055 0.00055 1.82544 R15 3.29763 0.02650 0.00000 0.00000 0.00000 3.29763 A1 2.00317 -0.00006 0.00000 0.00233 0.00225 2.00541 A2 1.93562 -0.00036 0.00000 0.00137 0.00126 1.93688 A3 1.69313 0.00086 0.00000 -0.01293 -0.01291 1.68022 A4 1.93629 0.00128 0.00000 0.01294 0.01292 1.94921 A5 1.92053 -0.00110 0.00000 -0.00214 -0.00213 1.91840 A6 1.96387 -0.00079 0.00000 -0.00525 -0.00527 1.95860 A7 1.67853 0.00512 0.00000 -0.00150 -0.00143 1.67710 A8 1.98709 -0.00006 0.00000 0.00331 0.00328 1.99037 A9 2.02840 0.00016 0.00000 0.00225 0.00223 2.03063 A10 1.98801 -0.00009 0.00000 0.00391 0.00388 1.99190 A11 1.89510 0.00024 0.00000 -0.00005 -0.00005 1.89506 A12 1.92757 0.00035 0.00000 0.00162 0.00162 1.92920 A13 1.91480 -0.00036 0.00000 -0.00059 -0.00059 1.91422 A14 1.91524 -0.00018 0.00000 0.00035 0.00035 1.91559 A15 1.89905 -0.00003 0.00000 -0.00056 -0.00056 1.89849 A16 1.91176 -0.00002 0.00000 -0.00080 -0.00080 1.91097 A17 1.96517 0.00011 0.00000 -0.00015 -0.00015 1.96502 A18 1.90191 -0.00001 0.00000 -0.00069 -0.00069 1.90123 A19 1.89425 0.00022 0.00000 0.00049 0.00049 1.89475 A20 1.91380 -0.00006 0.00000 0.00051 0.00051 1.91431 A21 1.89440 -0.00015 0.00000 -0.00019 -0.00019 1.89422 A22 1.89295 -0.00013 0.00000 0.00003 0.00003 1.89298 A23 1.94403 0.00323 0.00000 0.01351 0.01351 1.95754 D1 1.99453 -0.00071 0.00000 -0.00363 -0.00361 1.99092 D2 -2.07733 0.00069 0.00000 0.01724 0.01722 -2.06012 D3 -0.02848 0.00010 0.00000 0.00542 0.00542 -0.02306 D4 1.63689 0.00019 0.00000 0.03109 0.03110 1.66799 D5 -0.72569 0.00022 0.00000 0.01854 0.01854 -0.70715 D6 -0.57409 -0.00036 0.00000 0.01616 0.01615 -0.55794 D7 -2.93667 -0.00033 0.00000 0.00361 0.00359 -2.93308 D8 -2.75886 0.00054 0.00000 0.01521 0.01522 -2.74365 D9 1.16174 0.00057 0.00000 0.00266 0.00266 1.16440 D10 1.01954 -0.00017 0.00000 -0.01347 -0.01348 1.00606 D11 3.12028 -0.00002 0.00000 -0.01209 -0.01209 3.10819 D12 -1.05389 -0.00006 0.00000 -0.01242 -0.01242 -1.06631 D13 -3.01590 0.00048 0.00000 0.00105 0.00107 -3.01483 D14 -0.91516 0.00063 0.00000 0.00244 0.00246 -0.91270 D15 1.19387 0.00059 0.00000 0.00210 0.00212 1.19599 D16 -0.85571 -0.00058 0.00000 0.00414 0.00412 -0.85159 D17 1.24503 -0.00043 0.00000 0.00553 0.00551 1.25054 D18 -2.92913 -0.00047 0.00000 0.00519 0.00518 -2.92396 D19 2.90224 0.00021 0.00000 0.02061 0.02060 2.92284 D20 0.81450 0.00024 0.00000 0.02508 0.02506 0.83956 D21 -1.35441 -0.00003 0.00000 0.01363 0.01366 -1.34075 D22 1.14399 -0.00001 0.00000 -0.00244 -0.00244 1.14155 D23 -3.01183 -0.00001 0.00000 -0.00238 -0.00238 -3.01421 D24 -0.95362 -0.00004 0.00000 -0.00245 -0.00244 -0.95606 D25 -1.21819 0.00001 0.00000 -0.01473 -0.01474 -1.23293 D26 0.90917 0.00000 0.00000 -0.01467 -0.01468 0.89450 D27 2.96739 -0.00002 0.00000 -0.01474 -0.01474 2.95265 Item Value Threshold Converged? Maximum Force 0.009299 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.035787 0.001800 NO RMS Displacement 0.009985 0.001200 NO Predicted change in Energy=-3.035024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390703 -0.020605 0.034092 2 8 0 -0.338233 0.864326 1.146768 3 7 0 0.771416 -0.820806 -0.150368 4 1 0 0.706867 -1.733755 0.256202 5 6 0 -1.650137 -0.862325 0.069422 6 1 0 -2.504788 -0.202386 0.081403 7 1 0 -1.699200 -1.508756 -0.797321 8 1 0 -1.661562 -1.463333 0.969148 9 6 0 2.063322 -0.155214 0.069411 10 1 0 2.205133 0.148247 1.099767 11 1 0 2.858657 -0.826552 -0.225431 12 1 0 2.108119 0.724448 -0.557037 13 8 0 -0.447534 1.001110 -0.976632 14 1 0 -0.296654 0.646250 -1.862314 15 1 0 -0.346696 1.688264 0.624238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422640 0.000000 3 N 1.422978 2.398656 0.000000 4 H 2.046674 2.938599 1.001470 0.000000 5 C 1.515228 2.421382 2.431861 2.519870 0.000000 6 H 2.122414 2.639477 3.342106 3.562355 1.079858 7 H 2.148954 3.356074 2.644951 2.636227 1.082369 8 H 2.137961 2.683420 2.754186 2.488147 1.082057 9 C 2.457968 2.822698 1.469808 2.089653 3.780183 10 H 2.811146 2.642667 2.134818 2.549184 4.116549 11 H 3.357863 3.868088 2.088599 2.384364 4.518566 12 H 2.673696 2.984486 2.083258 2.944084 4.127322 13 O 1.438295 2.130607 2.342633 3.214344 2.452116 14 H 2.012435 3.017260 2.494751 3.340596 2.799878 15 H 1.808436 0.975696 2.854053 3.599397 2.917582 6 7 8 9 10 6 H 0.000000 7 H 1.768539 0.000000 8 H 1.757586 1.767454 0.000000 9 C 4.568370 4.091439 4.049131 0.000000 10 H 4.831498 4.646334 4.191132 1.083436 0.000000 11 H 5.408353 4.643977 4.718569 1.081751 1.770163 12 H 4.748214 4.420477 4.618021 1.080857 1.756821 13 O 2.607707 2.810382 3.366512 2.955620 3.474975 14 H 3.061711 2.783055 3.785563 3.153314 3.909075 15 H 2.920032 3.751137 3.432258 3.084547 3.018214 11 12 13 14 15 11 H 0.000000 12 H 1.754672 0.000000 13 O 3.851695 2.604604 0.000000 14 H 3.847664 2.737297 0.965983 0.000000 15 H 4.161794 2.889718 1.745031 2.696523 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402457 0.036055 -0.016633 2 8 0 -0.357303 -0.810841 -1.158839 3 7 0 0.771132 0.810558 0.201769 4 1 0 0.723652 1.737867 -0.173447 5 6 0 -1.648058 0.898735 -0.029948 6 1 0 -2.513043 0.253495 -0.069429 7 1 0 -1.692107 1.515700 0.858272 8 1 0 -1.644380 1.530418 -0.908476 9 6 0 2.053573 0.132124 -0.033619 10 1 0 2.196832 -0.137994 -1.073015 11 1 0 2.857701 0.779991 0.288613 12 1 0 2.080489 -0.769160 0.562379 13 8 0 -0.481775 -1.018745 0.957944 14 1 0 -0.330679 -0.697021 1.856156 15 1 0 -0.382114 -1.652007 -0.665072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9494538 2.9148098 2.6900314 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0941076450 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005870 0.001102 0.000189 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322742. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213938337 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042404 0.000156343 0.000403740 2 8 -0.000103146 0.000244833 -0.000010190 3 7 0.000191631 -0.000099794 -0.000152603 4 1 0.000052045 -0.000055905 -0.000011082 5 6 -0.000224182 -0.000045408 -0.000045037 6 1 -0.000014919 -0.000003860 0.000004215 7 1 0.000036294 0.000047765 -0.000000592 8 1 0.000016730 0.000027418 -0.000005246 9 6 0.000143197 -0.000080282 0.000016874 10 1 0.000010619 0.000007662 -0.000010480 11 1 0.000024416 0.000022259 0.000001038 12 1 0.000003550 -0.000015362 0.000016867 13 8 -0.001646239 -0.010787072 -0.025482070 14 1 -0.000024722 0.000051181 0.000047606 15 1 0.001577130 0.010530223 0.025226961 ------------------------------------------------------------------- Cartesian Forces: Max 0.025482070 RMS 0.005809206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023679864 RMS 0.003162666 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 5 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-04 DEPred=-3.04D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 5.0454D-01 2.4243D-01 Trust test= 9.89D-01 RLast= 8.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00574 0.00922 0.01068 0.01225 Eigenvalues --- 0.01725 0.05786 0.05983 0.06687 0.07157 Eigenvalues --- 0.07659 0.10596 0.12548 0.13514 0.15818 Eigenvalues --- 0.15909 0.15998 0.16007 0.16185 0.16493 Eigenvalues --- 0.17155 0.19488 0.22454 0.23653 0.29349 Eigenvalues --- 0.33159 0.34310 0.35564 0.35784 0.35851 Eigenvalues --- 0.35907 0.35932 0.36094 0.41265 0.47004 Eigenvalues --- 0.48178 0.55310 0.558571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20743687D-06 EMin= 4.58455711D-03 Quartic linear search produced a step of 0.00780. Iteration 1 RMS(Cart)= 0.00126332 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68840 0.00364 0.00024 -0.00028 -0.00004 2.68836 R2 2.68904 0.00049 -0.00005 0.00106 0.00101 2.69005 R3 2.86337 0.00014 -0.00002 0.00047 0.00046 2.86382 R4 2.71798 0.00162 0.00014 0.00032 0.00046 2.71845 R5 1.84380 -0.00086 0.00003 -0.00046 -0.00043 1.84337 R6 1.89250 0.00004 0.00000 0.00006 0.00006 1.89256 R7 2.77753 0.00013 -0.00001 0.00031 0.00030 2.77783 R8 2.04064 0.00001 0.00000 0.00003 0.00003 2.04067 R9 2.04538 -0.00003 0.00000 -0.00008 -0.00008 2.04531 R10 2.04479 -0.00002 0.00000 -0.00006 -0.00005 2.04474 R11 2.04740 -0.00001 0.00000 0.00000 0.00000 2.04739 R12 2.04421 0.00000 0.00000 0.00002 0.00002 2.04423 R13 2.04252 -0.00002 0.00000 -0.00004 -0.00005 2.04248 R14 1.82544 -0.00007 0.00000 -0.00016 -0.00016 1.82529 R15 3.29763 0.02368 0.00000 0.00000 0.00000 3.29763 A1 2.00541 -0.00066 0.00002 0.00092 0.00094 2.00635 A2 1.93688 -0.00115 0.00001 -0.00016 -0.00015 1.93673 A3 1.68022 0.00290 -0.00010 0.00045 0.00035 1.68056 A4 1.94921 0.00103 0.00010 0.00010 0.00020 1.94941 A5 1.91840 -0.00088 -0.00002 -0.00027 -0.00028 1.91811 A6 1.95860 -0.00115 -0.00004 -0.00107 -0.00112 1.95748 A7 1.67710 0.00665 -0.00001 -0.00058 -0.00059 1.67650 A8 1.99037 -0.00003 0.00003 0.00033 0.00036 1.99073 A9 2.03063 0.00021 0.00002 0.00103 0.00105 2.03167 A10 1.99190 -0.00013 0.00003 -0.00041 -0.00038 1.99151 A11 1.89506 0.00003 0.00000 0.00020 0.00020 1.89525 A12 1.92920 -0.00007 0.00001 -0.00048 -0.00047 1.92872 A13 1.91422 -0.00002 0.00000 -0.00015 -0.00015 1.91406 A14 1.91559 0.00001 0.00000 0.00007 0.00007 1.91566 A15 1.89849 0.00000 0.00000 0.00009 0.00009 1.89858 A16 1.91097 0.00005 -0.00001 0.00028 0.00028 1.91124 A17 1.96502 0.00001 0.00000 0.00007 0.00007 1.96509 A18 1.90123 0.00004 -0.00001 0.00032 0.00032 1.90154 A19 1.89475 0.00000 0.00000 -0.00006 -0.00005 1.89469 A20 1.91431 -0.00002 0.00000 -0.00008 -0.00007 1.91424 A21 1.89422 -0.00001 0.00000 -0.00014 -0.00014 1.89407 A22 1.89298 -0.00002 0.00000 -0.00013 -0.00013 1.89285 A23 1.95754 0.00006 0.00011 -0.00006 0.00004 1.95759 D1 1.99092 0.00014 -0.00003 0.00024 0.00021 1.99112 D2 -2.06012 -0.00001 0.00013 0.00101 0.00114 -2.05897 D3 -0.02306 -0.00025 0.00004 -0.00002 0.00002 -0.02304 D4 1.66799 -0.00129 0.00024 0.00156 0.00180 1.66979 D5 -0.70715 -0.00129 0.00014 0.00064 0.00078 -0.70637 D6 -0.55794 -0.00003 0.00013 0.00091 0.00103 -0.55691 D7 -2.93308 -0.00003 0.00003 -0.00001 0.00001 -2.93307 D8 -2.74365 0.00137 0.00012 0.00243 0.00255 -2.74110 D9 1.16440 0.00137 0.00002 0.00151 0.00153 1.16593 D10 1.00606 0.00109 -0.00011 -0.00079 -0.00089 1.00517 D11 3.10819 0.00109 -0.00009 -0.00087 -0.00097 3.10722 D12 -1.06631 0.00108 -0.00010 -0.00093 -0.00102 -1.06733 D13 -3.01483 0.00008 0.00001 0.00041 0.00041 -3.01441 D14 -0.91270 0.00008 0.00002 0.00032 0.00034 -0.91236 D15 1.19599 0.00007 0.00002 0.00027 0.00028 1.19627 D16 -0.85159 -0.00117 0.00003 -0.00068 -0.00065 -0.85224 D17 1.25054 -0.00117 0.00004 -0.00077 -0.00073 1.24982 D18 -2.92396 -0.00117 0.00004 -0.00082 -0.00078 -2.92474 D19 2.92284 0.00019 0.00016 0.00041 0.00057 2.92341 D20 0.83956 -0.00016 0.00020 -0.00074 -0.00054 0.83902 D21 -1.34075 -0.00001 0.00011 0.00012 0.00022 -1.34053 D22 1.14155 0.00002 -0.00002 0.00067 0.00065 1.14220 D23 -3.01421 0.00003 -0.00002 0.00084 0.00083 -3.01338 D24 -0.95606 0.00003 -0.00002 0.00084 0.00082 -0.95524 D25 -1.23293 -0.00003 -0.00011 -0.00058 -0.00069 -1.23362 D26 0.89450 -0.00002 -0.00011 -0.00040 -0.00052 0.89398 D27 2.95265 -0.00002 -0.00012 -0.00040 -0.00052 2.95213 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-1.163504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390862 -0.020120 0.034686 2 8 0 -0.339493 0.865464 1.146866 3 7 0 0.771897 -0.820258 -0.150137 4 1 0 0.707519 -1.733838 0.255114 5 6 0 -1.650458 -0.862048 0.069624 6 1 0 -2.505292 -0.202316 0.081437 7 1 0 -1.698848 -1.508146 -0.797355 8 1 0 -1.661875 -1.463144 0.969257 9 6 0 2.064500 -0.155693 0.069706 10 1 0 2.207108 0.146616 1.100288 11 1 0 2.859468 -0.826954 -0.226332 12 1 0 2.109440 0.724663 -0.555717 13 8 0 -0.448610 1.000798 -0.977138 14 1 0 -0.297727 0.645290 -1.862468 15 1 0 -0.348762 1.688600 0.623516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422618 0.000000 3 N 1.423512 2.399804 0.000000 4 H 2.047403 2.940719 1.001500 0.000000 5 C 1.515469 2.421442 2.432662 2.520810 0.000000 6 H 2.122781 2.639314 3.342970 3.563409 1.079874 7 H 2.148800 3.355870 2.645121 2.636140 1.082329 8 H 2.138041 2.683776 2.754922 2.489439 1.082029 9 C 2.459351 2.825282 1.469966 2.089573 3.781514 10 H 2.812963 2.646524 2.135003 2.549352 4.118312 11 H 3.359130 3.870827 2.088972 2.384348 4.519763 12 H 2.674843 2.985949 2.083338 2.943987 4.128624 13 O 1.438540 2.131107 2.343035 3.214548 2.451601 14 H 2.012620 3.017667 2.494795 3.339899 2.799095 15 H 1.807821 0.975467 2.854607 3.600630 2.916680 6 7 8 9 10 6 H 0.000000 7 H 1.768564 0.000000 8 H 1.757631 1.767572 0.000000 9 C 4.570045 4.091908 4.050246 0.000000 10 H 4.833894 4.647126 4.192557 1.083433 0.000000 11 H 5.409764 4.644172 4.719822 1.081760 1.770122 12 H 4.749843 4.421186 4.618968 1.080833 1.756710 13 O 2.607299 2.808954 3.366227 2.957883 3.478242 14 H 3.061135 2.781168 3.784847 3.155152 3.911624 15 H 2.918910 3.749773 3.431807 3.087386 3.022830 11 12 13 14 15 11 H 0.000000 12 H 1.754580 0.000000 13 O 3.853280 2.607195 0.000000 14 H 3.848678 2.740137 0.965900 0.000000 15 H 4.164492 2.891803 1.745031 2.696520 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402387 0.036123 -0.017187 2 8 0 -0.359059 -0.812385 -1.158239 3 7 0 0.772491 0.809726 0.200956 4 1 0 0.725968 1.737354 -0.173670 5 6 0 -1.647421 0.900040 -0.030807 6 1 0 -2.513130 0.255702 -0.069595 7 1 0 -1.690286 1.517409 0.857142 8 1 0 -1.643198 1.531094 -0.909750 9 6 0 2.055074 0.131036 -0.033902 10 1 0 2.198926 -0.138899 -1.073262 11 1 0 2.859371 0.778374 0.288999 12 1 0 2.081366 -0.770448 0.561778 13 8 0 -0.483509 -1.017046 0.959364 14 1 0 -0.332127 -0.694064 1.856988 15 1 0 -0.385378 -1.652344 -0.662950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9488510 2.9120780 2.6880570 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0353379646 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000534 -0.000026 0.000463 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4322742. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213939275 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002111 -0.000049445 0.000105107 2 8 0.000048789 -0.000004484 -0.000101691 3 7 0.000007967 -0.000015667 -0.000013886 4 1 -0.000021233 -0.000012711 -0.000001629 5 6 0.000002138 -0.000069341 0.000004218 6 1 0.000038508 0.000013445 -0.000000438 7 1 -0.000002121 0.000001344 -0.000000312 8 1 -0.000014068 -0.000014127 -0.000003379 9 6 -0.000057680 0.000038692 0.000018555 10 1 0.000007594 0.000003565 0.000013425 11 1 -0.000024145 -0.000012518 -0.000000692 12 1 -0.000002061 0.000012475 -0.000007729 13 8 -0.001567604 -0.010734498 -0.025160454 14 1 0.000009821 0.000008620 0.000000981 15 1 0.001576205 0.010834652 0.025147925 ------------------------------------------------------------------- Cartesian Forces: Max 0.025160454 RMS 0.005779405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023647755 RMS 0.003157147 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 5 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.38D-07 DEPred=-1.16D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-03 DXNew= 5.0454D-01 1.6345D-02 Trust test= 8.06D-01 RLast= 5.45D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00452 0.00575 0.00904 0.01064 0.01227 Eigenvalues --- 0.01727 0.05754 0.05948 0.06461 0.07165 Eigenvalues --- 0.07659 0.10606 0.12625 0.13877 0.15782 Eigenvalues --- 0.15916 0.16002 0.16038 0.16353 0.16639 Eigenvalues --- 0.17311 0.19533 0.23540 0.26349 0.29241 Eigenvalues --- 0.33256 0.35138 0.35550 0.35781 0.35851 Eigenvalues --- 0.35898 0.36077 0.36095 0.43191 0.46483 Eigenvalues --- 0.47386 0.55055 0.558811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.06042053D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84319 0.15681 Iteration 1 RMS(Cart)= 0.00058620 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68836 0.00357 0.00001 -0.00016 -0.00016 2.68820 R2 2.69005 -0.00008 -0.00016 0.00000 -0.00016 2.68989 R3 2.86382 0.00002 -0.00007 0.00017 0.00010 2.86392 R4 2.71845 0.00145 -0.00007 0.00035 0.00028 2.71872 R5 1.84337 -0.00058 0.00007 -0.00010 -0.00003 1.84333 R6 1.89256 0.00001 -0.00001 0.00001 0.00000 1.89256 R7 2.77783 -0.00004 -0.00005 -0.00011 -0.00015 2.77768 R8 2.04067 -0.00002 0.00000 -0.00005 -0.00006 2.04061 R9 2.04531 0.00000 0.00001 -0.00002 0.00000 2.04530 R10 2.04474 0.00001 0.00001 0.00000 0.00000 2.04474 R11 2.04739 0.00001 0.00000 0.00004 0.00004 2.04743 R12 2.04423 -0.00001 0.00000 -0.00002 -0.00002 2.04421 R13 2.04248 0.00001 0.00001 0.00003 0.00004 2.04251 R14 1.82529 0.00000 0.00002 -0.00003 -0.00001 1.82528 R15 3.29763 0.02365 0.00000 0.00000 0.00000 3.29763 A1 2.00635 -0.00077 -0.00015 0.00007 -0.00008 2.00627 A2 1.93673 -0.00100 0.00002 0.00030 0.00033 1.93706 A3 1.68056 0.00279 -0.00005 -0.00015 -0.00021 1.68036 A4 1.94941 0.00094 -0.00003 -0.00004 -0.00007 1.94934 A5 1.91811 -0.00085 0.00004 -0.00004 0.00001 1.91812 A6 1.95748 -0.00101 0.00017 -0.00016 0.00001 1.95750 A7 1.67650 0.00688 0.00009 0.00022 0.00031 1.67681 A8 1.99073 0.00003 -0.00006 0.00020 0.00015 1.99088 A9 2.03167 -0.00011 -0.00016 -0.00011 -0.00027 2.03140 A10 1.99151 0.00005 0.00006 0.00018 0.00024 1.99175 A11 1.89525 -0.00006 -0.00003 -0.00030 -0.00033 1.89492 A12 1.92872 0.00000 0.00007 -0.00007 0.00001 1.92873 A13 1.91406 0.00004 0.00002 0.00021 0.00023 1.91429 A14 1.91566 0.00002 -0.00001 0.00003 0.00002 1.91568 A15 1.89858 0.00001 -0.00001 0.00007 0.00005 1.89863 A16 1.91124 -0.00001 -0.00004 0.00006 0.00002 1.91126 A17 1.96509 0.00001 -0.00001 0.00012 0.00010 1.96519 A18 1.90154 -0.00004 -0.00005 -0.00014 -0.00019 1.90135 A19 1.89469 0.00000 0.00001 0.00003 0.00004 1.89473 A20 1.91424 0.00001 0.00001 -0.00003 -0.00001 1.91422 A21 1.89407 0.00000 0.00002 0.00000 0.00002 1.89410 A22 1.89285 0.00001 0.00002 0.00002 0.00004 1.89289 A23 1.95759 0.00001 -0.00001 0.00009 0.00008 1.95767 D1 1.99112 0.00014 -0.00003 -0.00048 -0.00052 1.99061 D2 -2.05897 -0.00009 -0.00018 -0.00021 -0.00039 -2.05936 D3 -0.02304 -0.00019 0.00000 -0.00037 -0.00038 -0.02342 D4 1.66979 -0.00123 -0.00028 0.00162 0.00134 1.67113 D5 -0.70637 -0.00123 -0.00012 0.00123 0.00111 -0.70526 D6 -0.55691 -0.00001 -0.00016 0.00118 0.00102 -0.55589 D7 -2.93307 0.00000 0.00000 0.00078 0.00078 -2.93229 D8 -2.74110 0.00126 -0.00040 0.00145 0.00105 -2.74005 D9 1.16593 0.00126 -0.00024 0.00105 0.00081 1.16674 D10 1.00517 0.00113 0.00014 -0.00059 -0.00045 1.00472 D11 3.10722 0.00112 0.00015 -0.00078 -0.00063 3.10659 D12 -1.06733 0.00113 0.00016 -0.00061 -0.00045 -1.06779 D13 -3.01441 0.00002 -0.00007 -0.00028 -0.00034 -3.01476 D14 -0.91236 0.00001 -0.00005 -0.00047 -0.00052 -0.91288 D15 1.19627 0.00002 -0.00004 -0.00030 -0.00035 1.19592 D16 -0.85224 -0.00115 0.00010 -0.00048 -0.00038 -0.85262 D17 1.24982 -0.00116 0.00011 -0.00068 -0.00056 1.24926 D18 -2.92474 -0.00115 0.00012 -0.00051 -0.00038 -2.92512 D19 2.92341 0.00007 -0.00009 -0.00039 -0.00048 2.92294 D20 0.83902 -0.00012 0.00009 -0.00038 -0.00029 0.83873 D21 -1.34053 0.00003 -0.00003 -0.00018 -0.00021 -1.34074 D22 1.14220 0.00000 -0.00010 -0.00002 -0.00012 1.14208 D23 -3.01338 -0.00001 -0.00013 -0.00007 -0.00020 -3.01358 D24 -0.95524 -0.00001 -0.00013 -0.00011 -0.00024 -0.95548 D25 -1.23362 0.00002 0.00011 -0.00042 -0.00031 -1.23393 D26 0.89398 0.00001 0.00008 -0.00048 -0.00040 0.89359 D27 2.95213 0.00000 0.00008 -0.00052 -0.00044 2.95169 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001923 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.548717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390803 -0.020156 0.034564 2 8 0 -0.338928 0.865763 1.146350 3 7 0 0.771866 -0.820236 -0.150432 4 1 0 0.707393 -1.734131 0.254097 5 6 0 -1.650353 -0.862232 0.069884 6 1 0 -2.504996 -0.202312 0.082168 7 1 0 -1.699148 -1.508051 -0.797278 8 1 0 -1.661557 -1.463591 0.969347 9 6 0 2.064209 -0.155576 0.070098 10 1 0 2.206531 0.146379 1.100845 11 1 0 2.859246 -0.826745 -0.225928 12 1 0 2.109295 0.725001 -0.555035 13 8 0 -0.448855 1.000727 -0.977486 14 1 0 -0.297941 0.645218 -1.862808 15 1 0 -0.347954 1.688857 0.622961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422536 0.000000 3 N 1.423430 2.399604 0.000000 4 H 2.047423 2.941148 1.001501 0.000000 5 C 1.515522 2.421689 2.432580 2.520537 0.000000 6 H 2.122560 2.639151 3.342717 3.563071 1.079843 7 H 2.148851 3.356021 2.645261 2.635895 1.082327 8 H 2.138256 2.684504 2.754878 2.489317 1.082031 9 C 2.459001 2.824274 1.469884 2.089651 3.781181 10 H 2.812621 2.645553 2.135018 2.549650 4.117734 11 H 3.358759 3.869889 2.088755 2.384165 4.519429 12 H 2.674580 2.984681 2.083310 2.944037 4.128533 13 O 1.438686 2.130957 2.343093 3.214522 2.451774 14 H 2.012800 3.017507 2.494849 3.339653 2.799414 15 H 1.807975 0.975449 2.854415 3.600926 2.917224 6 7 8 9 10 6 H 0.000000 7 H 1.768550 0.000000 8 H 1.757641 1.767584 0.000000 9 C 4.569460 4.091990 4.049800 0.000000 10 H 4.832989 4.646971 4.191825 1.083454 0.000000 11 H 5.409245 4.644305 4.719312 1.081749 1.770122 12 H 4.749486 4.421475 4.618766 1.080851 1.756757 13 O 2.607276 2.808857 3.366551 2.958033 3.478569 14 H 3.061426 2.781241 3.785184 3.155495 3.912091 15 H 2.919214 3.750070 3.432705 3.086442 3.022086 11 12 13 14 15 11 H 0.000000 12 H 1.754609 0.000000 13 O 3.853313 2.607416 0.000000 14 H 3.848880 2.740697 0.965897 0.000000 15 H 4.163531 2.890461 1.745032 2.696429 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402357 0.036129 -0.017255 2 8 0 -0.358130 -0.812391 -1.158160 3 7 0 0.772266 0.809773 0.201577 4 1 0 0.725609 1.737796 -0.172055 5 6 0 -1.647458 0.900034 -0.031301 6 1 0 -2.512876 0.255411 -0.070968 7 1 0 -1.691039 1.516857 0.856990 8 1 0 -1.642893 1.531602 -0.909876 9 6 0 2.054747 0.131267 -0.033858 10 1 0 2.198612 -0.137977 -1.073417 11 1 0 2.858939 0.778530 0.289416 12 1 0 2.081163 -0.770604 0.561265 13 8 0 -0.483873 -1.017306 0.959191 14 1 0 -0.332728 -0.694567 1.856938 15 1 0 -0.384208 -1.652464 -0.663085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9484576 2.9126658 2.6883069 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0419611448 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000136 -0.000067 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322742. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213939432 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033401 -0.000014997 0.000017844 2 8 0.000023652 -0.000031664 0.000007684 3 7 0.000003970 -0.000000188 -0.000003530 4 1 -0.000009684 0.000000648 0.000003277 5 6 0.000004472 0.000010119 0.000004785 6 1 -0.000006100 0.000001502 -0.000000815 7 1 0.000004907 0.000003916 -0.000000131 8 1 0.000001934 -0.000001317 -0.000001557 9 6 0.000018385 0.000008240 0.000011877 10 1 -0.000003912 -0.000002281 -0.000005590 11 1 0.000004054 0.000001520 -0.000002933 12 1 -0.000001622 0.000000218 -0.000000086 13 8 -0.001594183 -0.010785047 -0.025137760 14 1 0.000010863 -0.000004356 0.000003300 15 1 0.001576666 0.010813688 0.025103634 ------------------------------------------------------------------- Cartesian Forces: Max 0.025137760 RMS 0.005774242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023639916 RMS 0.003155943 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 5 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-07 DEPred=-1.55D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.26D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00447 0.00577 0.00851 0.01107 0.01198 Eigenvalues --- 0.01698 0.05776 0.05923 0.06482 0.07191 Eigenvalues --- 0.07661 0.10646 0.12507 0.13509 0.15789 Eigenvalues --- 0.15917 0.16002 0.16058 0.16334 0.16667 Eigenvalues --- 0.17385 0.19850 0.23621 0.26592 0.29251 Eigenvalues --- 0.33657 0.35407 0.35649 0.35779 0.35873 Eigenvalues --- 0.35896 0.36078 0.37494 0.41732 0.46431 Eigenvalues --- 0.47451 0.55064 0.558711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.04800624D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00645 -0.01181 0.00536 Iteration 1 RMS(Cart)= 0.00016640 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68820 0.00360 0.00000 -0.00005 -0.00005 2.68815 R2 2.68989 0.00000 -0.00001 0.00002 0.00002 2.68991 R3 2.86392 -0.00001 0.00000 -0.00001 -0.00001 2.86391 R4 2.71872 0.00140 0.00000 0.00007 0.00007 2.71879 R5 1.84333 -0.00058 0.00000 0.00002 0.00002 1.84336 R6 1.89256 0.00000 0.00000 0.00001 0.00001 1.89257 R7 2.77768 0.00002 0.00000 0.00006 0.00006 2.77773 R8 2.04061 0.00001 0.00000 0.00001 0.00001 2.04062 R9 2.04530 0.00000 0.00000 -0.00001 -0.00001 2.04530 R10 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 R11 2.04743 -0.00001 0.00000 -0.00002 -0.00002 2.04741 R12 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R13 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R14 1.82528 0.00000 0.00000 0.00000 0.00000 1.82528 R15 3.29763 0.02364 0.00000 0.00000 0.00000 3.29763 A1 2.00627 -0.00076 -0.00001 -0.00010 -0.00011 2.00616 A2 1.93706 -0.00106 0.00000 0.00009 0.00009 1.93715 A3 1.68036 0.00284 0.00000 0.00003 0.00003 1.68038 A4 1.94934 0.00099 0.00000 0.00005 0.00005 1.94939 A5 1.91812 -0.00087 0.00000 -0.00003 -0.00002 1.91810 A6 1.95750 -0.00104 0.00001 -0.00005 -0.00004 1.95745 A7 1.67681 0.00681 0.00001 -0.00001 -0.00001 1.67680 A8 1.99088 -0.00001 0.00000 -0.00006 -0.00006 1.99082 A9 2.03140 0.00000 -0.00001 -0.00003 -0.00003 2.03136 A10 1.99175 0.00001 0.00000 0.00002 0.00002 1.99177 A11 1.89492 0.00001 0.00000 0.00003 0.00003 1.89495 A12 1.92873 -0.00001 0.00000 -0.00006 -0.00006 1.92867 A13 1.91429 0.00000 0.00000 0.00002 0.00002 1.91431 A14 1.91568 0.00000 0.00000 -0.00001 -0.00001 1.91567 A15 1.89863 0.00000 0.00000 0.00002 0.00002 1.89865 A16 1.91126 0.00000 0.00000 0.00000 0.00000 1.91126 A17 1.96519 0.00000 0.00000 -0.00002 -0.00002 1.96517 A18 1.90135 0.00001 0.00000 0.00003 0.00003 1.90138 A19 1.89473 0.00000 0.00000 -0.00002 -0.00002 1.89471 A20 1.91422 0.00000 0.00000 0.00003 0.00003 1.91425 A21 1.89410 0.00000 0.00000 0.00000 0.00000 1.89409 A22 1.89289 0.00000 0.00000 0.00000 0.00000 1.89289 A23 1.95767 -0.00001 0.00000 -0.00005 -0.00005 1.95762 D1 1.99061 0.00015 0.00000 0.00032 0.00031 1.99092 D2 -2.05936 -0.00007 -0.00001 0.00038 0.00037 -2.05899 D3 -0.02342 -0.00020 0.00000 0.00037 0.00036 -0.02306 D4 1.67113 -0.00127 0.00000 0.00019 0.00019 1.67132 D5 -0.70526 -0.00127 0.00000 0.00026 0.00027 -0.70500 D6 -0.55589 -0.00001 0.00000 0.00011 0.00011 -0.55578 D7 -2.93229 -0.00001 0.00000 0.00018 0.00019 -2.93210 D8 -2.74005 0.00128 -0.00001 0.00016 0.00015 -2.73990 D9 1.16674 0.00128 0.00000 0.00023 0.00023 1.16697 D10 1.00472 0.00113 0.00000 -0.00007 -0.00007 1.00465 D11 3.10659 0.00113 0.00000 -0.00009 -0.00009 3.10650 D12 -1.06779 0.00113 0.00000 -0.00012 -0.00012 -1.06791 D13 -3.01476 0.00003 0.00000 -0.00009 -0.00010 -3.01485 D14 -0.91288 0.00003 -0.00001 -0.00012 -0.00012 -0.91301 D15 1.19592 0.00002 0.00000 -0.00015 -0.00015 1.19577 D16 -0.85262 -0.00115 0.00000 -0.00012 -0.00012 -0.85274 D17 1.24926 -0.00116 0.00000 -0.00015 -0.00015 1.24911 D18 -2.92512 -0.00116 0.00000 -0.00018 -0.00018 -2.92530 D19 2.92294 0.00010 -0.00001 -0.00060 -0.00061 2.92233 D20 0.83873 -0.00012 0.00000 -0.00049 -0.00049 0.83824 D21 -1.34074 0.00000 0.00000 -0.00050 -0.00051 -1.34125 D22 1.14208 0.00000 0.00000 0.00006 0.00006 1.14214 D23 -3.01358 0.00000 -0.00001 0.00010 0.00010 -3.01348 D24 -0.95548 0.00000 -0.00001 0.00010 0.00009 -0.95539 D25 -1.23393 0.00000 0.00000 0.00017 0.00017 -1.23376 D26 0.89359 0.00000 0.00000 0.00021 0.00021 0.89380 D27 2.95169 0.00000 0.00000 0.00021 0.00021 2.95189 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.677981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4225 -DE/DX = 0.0036 ! ! R2 R(1,3) 1.4234 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5155 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4387 -DE/DX = 0.0014 ! ! R5 R(2,15) 0.9754 -DE/DX = -0.0006 ! ! R6 R(3,4) 1.0015 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4699 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0798 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,8) 1.082 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0835 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0809 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9659 -DE/DX = 0.0 ! ! R15 R(13,15) 1.745 -DE/DX = 0.0236 ! ! A1 A(2,1,3) 114.9506 -DE/DX = -0.0008 ! ! A2 A(2,1,5) 110.9853 -DE/DX = -0.0011 ! ! A3 A(2,1,13) 96.2773 -DE/DX = 0.0028 ! ! A4 A(3,1,5) 111.6889 -DE/DX = 0.001 ! ! A5 A(3,1,13) 109.9002 -DE/DX = -0.0009 ! ! A6 A(5,1,13) 112.1563 -DE/DX = -0.001 ! ! A7 A(1,2,15) 96.0742 -DE/DX = 0.0068 ! ! A8 A(1,3,4) 114.0688 -DE/DX = 0.0 ! ! A9 A(1,3,9) 116.3905 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.1188 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5709 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.5082 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.681 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.7604 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.7835 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.5072 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5971 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.9395 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.5601 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.6769 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.5238 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.4545 -DE/DX = 0.0 ! ! A23 A(1,13,14) 112.1662 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 114.0535 -DE/DX = 0.0001 ! ! D2 D(5,1,2,15) -117.9929 -DE/DX = -0.0001 ! ! D3 D(13,1,2,15) -1.3419 -DE/DX = -0.0002 ! ! D4 D(2,1,3,4) 95.7486 -DE/DX = -0.0013 ! ! D5 D(2,1,3,9) -40.4086 -DE/DX = -0.0013 ! ! D6 D(5,1,3,4) -31.8504 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -168.0076 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -156.9933 -DE/DX = 0.0013 ! ! D9 D(13,1,3,9) 66.8495 -DE/DX = 0.0013 ! ! D10 D(2,1,5,6) 57.5662 -DE/DX = 0.0011 ! ! D11 D(2,1,5,7) 177.9947 -DE/DX = 0.0011 ! ! D12 D(2,1,5,8) -61.1796 -DE/DX = 0.0011 ! ! D13 D(3,1,5,6) -172.7328 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -52.3043 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 68.5214 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -48.8514 -DE/DX = -0.0012 ! ! D17 D(13,1,5,7) 71.5771 -DE/DX = -0.0012 ! ! D18 D(13,1,5,8) -167.5972 -DE/DX = -0.0012 ! ! D19 D(2,1,13,14) 167.4718 -DE/DX = 0.0001 ! ! D20 D(3,1,13,14) 48.0556 -DE/DX = -0.0001 ! ! D21 D(5,1,13,14) -76.8188 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.4366 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.6655 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -54.745 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -70.6991 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 51.1988 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 169.1193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01776481 RMS(Int)= 0.00868244 Iteration 2 RMS(Cart)= 0.00015355 RMS(Int)= 0.00868100 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00868100 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00868100 Iteration 1 RMS(Cart)= 0.00244138 RMS(Int)= 0.00119466 Iteration 2 RMS(Cart)= 0.00033601 RMS(Int)= 0.00126362 Iteration 3 RMS(Cart)= 0.00004628 RMS(Int)= 0.00128321 Iteration 4 RMS(Cart)= 0.00000637 RMS(Int)= 0.00128608 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00128648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391525 -0.015702 0.040638 2 8 0 -0.338642 0.869522 1.133225 3 7 0 0.768605 -0.818609 -0.148086 4 1 0 0.701962 -1.733430 0.253996 5 6 0 -1.646889 -0.864078 0.073871 6 1 0 -2.504778 -0.208436 0.089239 7 1 0 -1.693166 -1.506912 -0.795639 8 1 0 -1.654406 -1.468811 0.971105 9 6 0 2.063139 -0.158258 0.072743 10 1 0 2.207592 0.140284 1.104177 11 1 0 2.855909 -0.830789 -0.226260 12 1 0 2.109910 0.724014 -0.549871 13 8 0 -0.449119 1.015801 -0.952463 14 1 0 -0.298538 0.673149 -1.842900 15 1 0 -0.352049 1.661171 0.557572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407183 0.000000 3 N 1.423439 2.391138 0.000000 4 H 2.047396 2.937901 1.001504 0.000000 5 C 1.515515 2.416425 2.426097 2.511040 0.000000 6 H 2.122580 2.635155 3.338214 3.554706 1.079850 7 H 2.148799 3.347042 2.636931 2.624820 1.082324 8 H 2.138262 2.687996 2.747060 2.477245 1.082029 9 C 2.459010 2.819487 1.469914 2.089695 3.776571 10 H 2.812625 2.648762 2.135023 2.549615 4.114280 11 H 3.358784 3.865801 2.088803 2.384301 4.512912 12 H 2.674521 2.974793 2.083319 2.944071 4.126092 13 O 1.433027 2.093728 2.344128 3.215401 2.453968 14 H 2.007705 2.982866 2.497305 3.345086 2.802701 15 H 1.755186 0.978910 2.811250 3.567410 2.878794 6 7 8 9 10 6 H 0.000000 7 H 1.768548 0.000000 8 H 1.757659 1.767579 0.000000 9 C 4.568223 4.084456 4.042864 0.000000 10 H 4.833026 4.640956 4.185920 1.083444 0.000000 11 H 5.405907 4.634157 4.709957 1.081751 1.770131 12 H 4.751134 4.415974 4.614318 1.080852 1.756747 13 O 2.609528 2.817149 3.365432 2.956502 3.471947 14 H 3.062328 2.791847 3.787479 3.152530 3.905112 15 H 2.889465 3.696826 3.415250 3.062436 3.027150 11 12 13 14 15 11 H 0.000000 12 H 1.754609 0.000000 13 O 3.854929 2.606885 0.000000 14 H 3.850440 2.734069 0.965900 0.000000 15 H 4.137058 2.857610 1.645032 2.596404 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402800 0.035853 -0.019301 2 8 0 -0.360671 -0.796364 -1.153234 3 7 0 0.771351 0.806135 0.213537 4 1 0 0.724423 1.740444 -0.144057 5 6 0 -1.641552 0.908936 -0.017274 6 1 0 -2.511688 0.271499 -0.068410 7 1 0 -1.680446 1.509750 0.882133 8 1 0 -1.632498 1.556377 -0.884180 9 6 0 2.054277 0.132349 -0.032957 10 1 0 2.198802 -0.118707 -1.076956 11 1 0 2.858035 0.774197 0.301992 12 1 0 2.080719 -0.779734 0.546392 13 8 0 -0.485629 -1.041156 0.922377 14 1 0 -0.333545 -0.744931 1.829065 15 1 0 -0.392404 -1.614513 -0.616682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9925057 2.9414806 2.6851616 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.9809845208 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.03D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008414 -0.000108 0.000880 Ang= -0.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207508820 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646324 -0.013929170 0.000278891 2 8 0.000295741 0.006506481 0.008630904 3 7 0.001273363 0.000440385 -0.001588176 4 1 -0.000082564 0.000086801 -0.000235231 5 6 -0.000890712 0.000419626 -0.001285557 6 1 -0.000236010 -0.000038087 0.000088779 7 1 -0.000190542 -0.000127489 0.000042282 8 1 0.000148591 0.000158337 0.000020413 9 6 -0.000149789 -0.000165456 0.000237395 10 1 0.000069156 0.000084679 -0.000016266 11 1 0.000018956 0.000038236 -0.000019117 12 1 0.000184052 0.000061120 0.000025415 13 8 -0.001691818 -0.013199032 -0.039554904 14 1 -0.000347723 0.001633001 -0.001253330 15 1 0.002245625 0.018030567 0.034628503 ------------------------------------------------------------------- Cartesian Forces: Max 0.039554904 RMS 0.008936927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035451467 RMS 0.005016369 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 6 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00447 0.00577 0.00851 0.01107 0.01198 Eigenvalues --- 0.01698 0.05772 0.05920 0.06457 0.07191 Eigenvalues --- 0.07661 0.10652 0.12555 0.13527 0.15786 Eigenvalues --- 0.15916 0.16000 0.16058 0.16322 0.16659 Eigenvalues --- 0.17348 0.19831 0.23650 0.26606 0.29254 Eigenvalues --- 0.33667 0.35407 0.35649 0.35779 0.35873 Eigenvalues --- 0.35896 0.36078 0.37499 0.41717 0.46418 Eigenvalues --- 0.47450 0.55003 0.557121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.76068597D-04 EMin= 4.46779429D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01131142 RMS(Int)= 0.00009893 Iteration 2 RMS(Cart)= 0.00009834 RMS(Int)= 0.00002676 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002676 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65919 0.01502 0.00000 0.03031 0.03035 2.68954 R2 2.68991 0.00097 0.00000 -0.00527 -0.00527 2.68464 R3 2.86391 0.00071 0.00000 -0.00193 -0.00193 2.86198 R4 2.70803 0.00741 0.00000 0.02147 0.02148 2.72951 R5 1.84987 0.00210 0.00000 0.00564 0.00563 1.85551 R6 1.89257 -0.00017 0.00000 -0.00044 -0.00044 1.89213 R7 2.77773 0.00015 0.00000 0.00000 0.00000 2.77773 R8 2.04062 0.00017 0.00000 -0.00005 -0.00005 2.04057 R9 2.04530 0.00005 0.00000 0.00007 0.00007 2.04537 R10 2.04474 -0.00007 0.00000 0.00008 0.00008 2.04482 R11 2.04741 0.00002 0.00000 -0.00045 -0.00045 2.04697 R12 2.04421 0.00000 0.00000 0.00003 0.00003 2.04425 R13 2.04251 0.00004 0.00000 -0.00012 -0.00012 2.04240 R14 1.82529 0.00052 0.00000 0.00060 0.00060 1.82589 R15 3.10866 0.03545 0.00000 0.00000 0.00000 3.10866 A1 2.01214 -0.00039 0.00000 0.00202 0.00190 2.01404 A2 1.94578 -0.00081 0.00000 0.00234 0.00222 1.94800 A3 1.65768 0.00202 0.00000 -0.01233 -0.01231 1.64537 A4 1.94149 0.00173 0.00000 0.01401 0.01398 1.95547 A5 1.92505 -0.00149 0.00000 -0.00330 -0.00328 1.92177 A6 1.96584 -0.00126 0.00000 -0.00737 -0.00737 1.95847 A7 1.62245 0.00761 0.00000 -0.00229 -0.00221 1.62024 A8 1.99082 -0.00007 0.00000 0.00259 0.00256 1.99338 A9 2.03136 0.00014 0.00000 0.00254 0.00252 2.03388 A10 1.99177 -0.00007 0.00000 0.00359 0.00357 1.99534 A11 1.89495 0.00025 0.00000 0.00021 0.00021 1.89516 A12 1.92867 0.00037 0.00000 0.00050 0.00050 1.92917 A13 1.91431 -0.00042 0.00000 -0.00062 -0.00062 1.91369 A14 1.91567 -0.00018 0.00000 0.00048 0.00048 1.91615 A15 1.89865 -0.00003 0.00000 -0.00020 -0.00020 1.89845 A16 1.91126 0.00000 0.00000 -0.00038 -0.00038 1.91088 A17 1.96517 0.00010 0.00000 -0.00032 -0.00032 1.96485 A18 1.90138 -0.00001 0.00000 -0.00026 -0.00026 1.90112 A19 1.89471 0.00024 0.00000 0.00021 0.00021 1.89492 A20 1.91425 -0.00005 0.00000 0.00079 0.00079 1.91504 A21 1.89409 -0.00016 0.00000 -0.00033 -0.00033 1.89377 A22 1.89289 -0.00013 0.00000 -0.00009 -0.00009 1.89279 A23 1.95762 0.00367 0.00000 0.01531 0.01531 1.97293 D1 1.98971 -0.00070 0.00000 -0.00430 -0.00428 1.98543 D2 -2.05837 0.00066 0.00000 0.01929 0.01927 -2.03910 D3 -0.02144 0.00000 0.00000 0.00579 0.00579 -0.01565 D4 1.68152 -0.00029 0.00000 0.03588 0.03588 1.71740 D5 -0.69480 -0.00025 0.00000 0.02408 0.02408 -0.67072 D6 -0.55573 -0.00039 0.00000 0.01814 0.01812 -0.53761 D7 -2.93204 -0.00035 0.00000 0.00634 0.00632 -2.92573 D8 -2.75015 0.00108 0.00000 0.01988 0.01989 -2.73026 D9 1.15672 0.00112 0.00000 0.00808 0.00809 1.16481 D10 0.99565 0.00026 0.00000 -0.01569 -0.01570 0.97995 D11 3.09750 0.00042 0.00000 -0.01466 -0.01467 3.08283 D12 -1.07691 0.00039 0.00000 -0.01521 -0.01522 -1.09213 D13 -3.01508 0.00052 0.00000 0.00085 0.00088 -3.01420 D14 -0.91324 0.00067 0.00000 0.00188 0.00191 -0.91133 D15 1.19554 0.00064 0.00000 0.00133 0.00136 1.19690 D16 -0.84351 -0.00107 0.00000 0.00173 0.00171 -0.84180 D17 1.25834 -0.00091 0.00000 0.00276 0.00274 1.26107 D18 -2.91607 -0.00095 0.00000 0.00221 0.00218 -2.91388 D19 2.92141 0.00023 0.00000 0.01242 0.01241 2.93382 D20 0.83925 0.00017 0.00000 0.01703 0.01702 0.85627 D21 -1.34134 -0.00003 0.00000 0.00663 0.00666 -1.33468 D22 1.14214 -0.00002 0.00000 -0.00090 -0.00090 1.14125 D23 -3.01348 -0.00002 0.00000 -0.00030 -0.00029 -3.01378 D24 -0.95539 -0.00005 0.00000 -0.00044 -0.00043 -0.95582 D25 -1.23376 0.00002 0.00000 -0.01228 -0.01228 -1.24604 D26 0.89380 0.00001 0.00000 -0.01167 -0.01168 0.88212 D27 2.95189 -0.00001 0.00000 -0.01181 -0.01182 2.94008 Item Value Threshold Converged? Maximum Force 0.009578 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.035501 0.001800 NO RMS Displacement 0.011301 0.001200 NO Predicted change in Energy=-3.417393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388179 -0.027282 0.042253 2 8 0 -0.332983 0.882339 1.135488 3 7 0 0.774420 -0.820967 -0.149257 4 1 0 0.709923 -1.743232 0.235210 5 6 0 -1.649109 -0.865455 0.077111 6 1 0 -2.502031 -0.203458 0.094429 7 1 0 -1.701811 -1.508296 -0.792074 8 1 0 -1.659335 -1.470125 0.974411 9 6 0 2.066597 -0.158676 0.079422 10 1 0 2.207412 0.132676 1.113165 11 1 0 2.861731 -0.826852 -0.223115 12 1 0 2.112449 0.728404 -0.536282 13 8 0 -0.450671 1.011706 -0.959181 14 1 0 -0.314927 0.680540 -1.856666 15 1 0 -0.355483 1.667591 0.546435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423243 0.000000 3 N 1.420651 2.403781 0.000000 4 H 2.046349 2.965093 1.001273 0.000000 5 C 1.514494 2.430460 2.434485 2.522007 0.000000 6 H 2.121822 2.639608 3.343028 3.564740 1.079822 7 H 2.148285 3.362190 2.649029 2.631913 1.082361 8 H 2.136949 2.705410 2.758115 2.496875 1.082071 9 C 2.458571 2.820811 1.469913 2.091806 3.782330 10 H 2.812389 2.648793 2.134621 2.555838 4.116118 11 H 3.357328 3.869540 2.088625 2.383295 4.520985 12 H 2.675614 2.966253 2.083425 2.944701 4.131097 13 O 1.444394 2.101958 2.348514 3.219197 2.456398 14 H 2.027874 2.999006 2.521199 3.361686 2.812408 15 H 1.768577 0.981891 2.820210 3.586873 2.882717 6 7 8 9 10 6 H 0.000000 7 H 1.768853 0.000000 8 H 1.757541 1.767408 0.000000 9 C 4.568872 4.096569 4.050120 0.000000 10 H 4.830079 4.648091 4.188073 1.083207 0.000000 11 H 5.409196 4.649085 4.721007 1.081770 1.770444 12 H 4.749694 4.429090 4.619749 1.080789 1.756299 13 O 2.606682 2.818454 3.370331 2.963972 3.483205 14 H 3.061314 2.801393 3.801025 3.181883 3.934748 15 H 2.883193 3.700062 3.424683 3.069173 3.040654 11 12 13 14 15 11 H 0.000000 12 H 1.754513 0.000000 13 O 3.859287 2.613177 0.000000 14 H 3.877096 2.763668 0.966217 0.000000 15 H 4.143057 2.853951 1.645031 2.598232 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400867 0.047201 -0.021537 2 8 0 -0.354017 -0.817135 -1.151293 3 7 0 0.775397 0.808819 0.212107 4 1 0 0.732410 1.747368 -0.134052 5 6 0 -1.644719 0.911162 -0.031377 6 1 0 -2.510309 0.267657 -0.083042 7 1 0 -1.692362 1.518260 0.863423 8 1 0 -1.635210 1.552676 -0.902725 9 6 0 2.056250 0.130877 -0.033768 10 1 0 2.200336 -0.120032 -1.077618 11 1 0 2.861695 0.769860 0.302660 12 1 0 2.079267 -0.781759 0.544740 13 8 0 -0.492526 -1.031040 0.935160 14 1 0 -0.358144 -0.740232 1.846724 15 1 0 -0.397100 -1.625575 -0.595705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9567284 2.9284665 2.6737193 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2286998182 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.05D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004862 0.001530 0.000378 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207846740 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322403 0.000001939 0.000242592 2 8 -0.000271991 0.000163129 -0.000048594 3 7 0.000028205 -0.000034574 -0.000027870 4 1 0.000077360 -0.000020693 -0.000063919 5 6 0.000026501 0.000010067 -0.000074308 6 1 0.000062557 -0.000017250 0.000004878 7 1 -0.000053416 -0.000035265 -0.000011542 8 1 -0.000016436 -0.000008783 0.000024086 9 6 -0.000168579 -0.000060063 -0.000052001 10 1 0.000030228 0.000014795 0.000039877 11 1 -0.000054515 -0.000023438 0.000011433 12 1 0.000009721 0.000001694 0.000001472 13 8 -0.002238884 -0.014874865 -0.034317865 14 1 -0.000037167 0.000025234 0.000007096 15 1 0.002284014 0.014858072 0.034264666 ------------------------------------------------------------------- Cartesian Forces: Max 0.034317865 RMS 0.007894266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032271763 RMS 0.004309469 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 6 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.38D-04 DEPred=-3.42D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 5.0454D-01 2.4892D-01 Trust test= 9.89D-01 RLast= 8.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00577 0.00851 0.01111 0.01192 Eigenvalues --- 0.01684 0.05753 0.05915 0.06386 0.07194 Eigenvalues --- 0.07662 0.10716 0.12747 0.13729 0.15791 Eigenvalues --- 0.15918 0.16001 0.16052 0.16322 0.16666 Eigenvalues --- 0.17356 0.19789 0.23627 0.26612 0.29294 Eigenvalues --- 0.33688 0.35397 0.35641 0.35780 0.35870 Eigenvalues --- 0.35895 0.36087 0.37252 0.41719 0.46388 Eigenvalues --- 0.47441 0.55055 0.557471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79431647D-06 EMin= 4.47351776D-03 Quartic linear search produced a step of 0.00872. Iteration 1 RMS(Cart)= 0.00132451 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68954 0.00498 0.00026 -0.00020 0.00006 2.68960 R2 2.68464 0.00002 -0.00005 0.00001 -0.00004 2.68460 R3 2.86198 0.00001 -0.00002 -0.00006 -0.00008 2.86190 R4 2.72951 0.00190 0.00019 0.00041 0.00060 2.73011 R5 1.85551 -0.00125 0.00005 -0.00011 -0.00006 1.85545 R6 1.89213 -0.00001 0.00000 -0.00007 -0.00008 1.89206 R7 2.77773 -0.00019 0.00000 -0.00067 -0.00067 2.77706 R8 2.04057 -0.00006 0.00000 -0.00017 -0.00017 2.04040 R9 2.04537 0.00003 0.00000 0.00007 0.00007 2.04544 R10 2.04482 0.00003 0.00000 0.00008 0.00008 2.04490 R11 2.04697 0.00005 0.00000 0.00017 0.00016 2.04713 R12 2.04425 -0.00003 0.00000 -0.00006 -0.00006 2.04419 R13 2.04240 0.00000 0.00000 0.00004 0.00003 2.04243 R14 1.82589 -0.00002 0.00001 -0.00007 -0.00007 1.82582 R15 3.10866 0.03227 0.00000 0.00000 0.00000 3.10866 A1 2.01404 -0.00084 0.00002 0.00144 0.00146 2.01549 A2 1.94800 -0.00150 0.00002 -0.00044 -0.00042 1.94757 A3 1.64537 0.00384 -0.00011 -0.00011 -0.00022 1.64515 A4 1.95547 0.00126 0.00012 -0.00047 -0.00035 1.95512 A5 1.92177 -0.00114 -0.00003 -0.00008 -0.00011 1.92166 A6 1.95847 -0.00146 -0.00006 -0.00029 -0.00035 1.95812 A7 1.62024 0.00926 -0.00002 0.00007 0.00004 1.62028 A8 1.99338 0.00008 0.00002 0.00093 0.00095 1.99433 A9 2.03388 -0.00001 0.00002 0.00033 0.00035 2.03423 A10 1.99534 -0.00006 0.00003 0.00005 0.00008 1.99542 A11 1.89516 -0.00006 0.00000 -0.00048 -0.00048 1.89468 A12 1.92917 0.00009 0.00000 0.00044 0.00044 1.92962 A13 1.91369 0.00001 -0.00001 0.00013 0.00013 1.91382 A14 1.91615 -0.00002 0.00000 0.00001 0.00001 1.91616 A15 1.89845 0.00000 0.00000 -0.00010 -0.00010 1.89835 A16 1.91088 -0.00003 0.00000 -0.00001 -0.00001 1.91087 A17 1.96485 0.00005 0.00000 0.00032 0.00032 1.96517 A18 1.90112 -0.00009 0.00000 -0.00044 -0.00044 1.90068 A19 1.89492 0.00002 0.00000 0.00024 0.00024 1.89516 A20 1.91504 0.00001 0.00001 -0.00020 -0.00019 1.91484 A21 1.89377 -0.00001 0.00000 0.00008 0.00007 1.89384 A22 1.89279 0.00002 0.00000 -0.00001 -0.00001 1.89278 A23 1.97293 0.00005 0.00013 -0.00019 -0.00006 1.97287 D1 1.98543 0.00020 -0.00004 -0.00627 -0.00631 1.97912 D2 -2.03910 -0.00017 0.00017 -0.00606 -0.00589 -2.04499 D3 -0.01565 -0.00038 0.00005 -0.00655 -0.00650 -0.02215 D4 1.71740 -0.00176 0.00031 0.00211 0.00243 1.71983 D5 -0.67072 -0.00175 0.00021 0.00051 0.00072 -0.67000 D6 -0.53761 -0.00003 0.00016 0.00188 0.00204 -0.53557 D7 -2.92573 -0.00002 0.00006 0.00028 0.00034 -2.92539 D8 -2.73026 0.00182 0.00017 0.00267 0.00284 -2.72742 D9 1.16481 0.00183 0.00007 0.00107 0.00113 1.16594 D10 0.97995 0.00148 -0.00014 -0.00092 -0.00106 0.97890 D11 3.08283 0.00148 -0.00013 -0.00094 -0.00107 3.08176 D12 -1.09213 0.00150 -0.00013 -0.00059 -0.00072 -1.09285 D13 -3.01420 0.00008 0.00001 0.00028 0.00029 -3.01391 D14 -0.91133 0.00008 0.00002 0.00026 0.00027 -0.91105 D15 1.19690 0.00011 0.00001 0.00061 0.00062 1.19753 D16 -0.84180 -0.00158 0.00001 -0.00041 -0.00039 -0.84220 D17 1.26107 -0.00158 0.00002 -0.00044 -0.00041 1.26066 D18 -2.91388 -0.00156 0.00002 -0.00008 -0.00006 -2.91395 D19 2.93382 0.00026 0.00011 0.00159 0.00170 2.93552 D20 0.85627 -0.00025 0.00015 0.00008 0.00022 0.85649 D21 -1.33468 0.00005 0.00006 0.00097 0.00102 -1.33365 D22 1.14125 0.00004 -0.00001 0.00022 0.00022 1.14146 D23 -3.01378 0.00001 0.00000 -0.00012 -0.00012 -3.01390 D24 -0.95582 0.00001 0.00000 -0.00024 -0.00024 -0.95606 D25 -1.24604 -0.00001 -0.00011 -0.00175 -0.00186 -1.24790 D26 0.88212 -0.00003 -0.00010 -0.00209 -0.00220 0.87992 D27 2.94008 -0.00004 -0.00010 -0.00221 -0.00231 2.93776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006956 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-1.342085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388379 -0.026973 0.042627 2 8 0 -0.335054 0.883392 1.135377 3 7 0 0.774355 -0.820365 -0.149127 4 1 0 0.710244 -1.743518 0.233165 5 6 0 -1.648819 -0.865820 0.077230 6 1 0 -2.501718 -0.203940 0.094434 7 1 0 -1.701452 -1.508829 -0.791884 8 1 0 -1.659139 -1.470377 0.974658 9 6 0 2.066326 -0.158598 0.079938 10 1 0 2.207547 0.132122 1.113893 11 1 0 2.861017 -0.827110 -0.222918 12 1 0 2.112717 0.728746 -0.535379 13 8 0 -0.451548 1.011783 -0.959463 14 1 0 -0.316290 0.680183 -1.856822 15 1 0 -0.351802 1.668219 0.545619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423274 0.000000 3 N 1.420630 2.404896 0.000000 4 H 2.046901 2.967707 1.001233 0.000000 5 C 1.514454 2.430102 2.434148 2.521874 0.000000 6 H 2.121369 2.638236 3.342448 3.564582 1.079731 7 H 2.148597 3.362157 2.648913 2.630985 1.082400 8 H 2.137037 2.705413 2.758134 2.497678 1.082115 9 C 2.458515 2.822467 1.469557 2.091508 3.781861 10 H 2.812783 2.651355 2.134594 2.556486 4.116080 11 H 3.356978 3.871130 2.087977 2.381940 4.519978 12 H 2.675945 2.967646 2.083302 2.944431 4.131233 13 O 1.444711 2.102002 2.348670 3.219286 2.456335 14 H 2.028096 2.999150 2.521383 3.360973 2.811817 15 H 1.768620 0.981860 2.818502 3.586853 2.884961 6 7 8 9 10 6 H 0.000000 7 H 1.768818 0.000000 8 H 1.757440 1.767467 0.000000 9 C 4.568293 4.096261 4.049739 0.000000 10 H 4.830053 4.648116 4.187917 1.083294 0.000000 11 H 5.408140 4.648074 4.720148 1.081740 1.770371 12 H 4.749693 4.429495 4.619876 1.080808 1.756431 13 O 2.606123 2.818479 3.370492 2.964766 3.484738 14 H 3.060256 2.800810 3.800714 3.182994 3.936403 15 H 2.886294 3.701905 3.426951 3.066181 3.038551 11 12 13 14 15 11 H 0.000000 12 H 1.754500 0.000000 13 O 3.859678 2.614463 0.000000 14 H 3.877738 2.765619 0.966181 0.000000 15 H 4.139990 2.850442 1.645032 2.597922 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400612 0.047241 -0.021885 2 8 0 -0.355892 -0.818468 -1.150714 3 7 0 0.776004 0.808330 0.211587 4 1 0 0.733692 1.747486 -0.132888 5 6 0 -1.643701 0.912227 -0.031948 6 1 0 -2.509461 0.269066 -0.083150 7 1 0 -1.691107 1.520011 0.862445 8 1 0 -1.634078 1.553140 -0.903791 9 6 0 2.056465 0.130406 -0.034248 10 1 0 2.200915 -0.120502 -1.078137 11 1 0 2.861657 0.769666 0.302165 12 1 0 2.079731 -0.782170 0.544380 13 8 0 -0.493295 -1.030214 0.936076 14 1 0 -0.359318 -0.738485 1.847367 15 1 0 -0.393477 -1.626305 -0.593905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9552616 2.9282665 2.6732573 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2156958780 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.05D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000371 -0.000069 0.000247 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4322743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207847402 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070957 -0.000034054 0.000013422 2 8 0.000172056 -0.000003921 -0.000084495 3 7 -0.000043518 0.000090329 0.000062618 4 1 -0.000008553 0.000000270 -0.000025660 5 6 -0.000024949 -0.000012168 -0.000012191 6 1 -0.000005273 -0.000002866 0.000002526 7 1 -0.000013108 -0.000006389 0.000005394 8 1 -0.000002848 0.000002039 0.000000431 9 6 -0.000006861 -0.000025223 -0.000031041 10 1 0.000004693 0.000009635 0.000008060 11 1 0.000015698 0.000008376 0.000010997 12 1 0.000013432 0.000003560 0.000002116 13 8 -0.002160267 -0.014928220 -0.034144032 14 1 -0.000001640 0.000005484 -0.000019336 15 1 0.002132095 0.014893147 0.034211191 ------------------------------------------------------------------- Cartesian Forces: Max 0.034211191 RMS 0.007874223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032231562 RMS 0.004303804 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 6 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.63D-07 DEPred=-1.34D-06 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00431 0.00563 0.00852 0.01156 0.01663 Eigenvalues --- 0.01737 0.05758 0.05914 0.06343 0.07180 Eigenvalues --- 0.07665 0.10764 0.12901 0.14192 0.15764 Eigenvalues --- 0.15982 0.16001 0.16068 0.16321 0.16667 Eigenvalues --- 0.17440 0.19528 0.23482 0.26646 0.29499 Eigenvalues --- 0.33573 0.35413 0.35610 0.35776 0.35864 Eigenvalues --- 0.35888 0.36092 0.36957 0.41739 0.46716 Eigenvalues --- 0.47550 0.55045 0.557131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.82815952D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60617 0.39383 Iteration 1 RMS(Cart)= 0.00105270 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68960 0.00487 -0.00002 -0.00003 -0.00006 2.68954 R2 2.68460 -0.00007 0.00002 -0.00043 -0.00041 2.68419 R3 2.86190 0.00005 0.00003 0.00011 0.00014 2.86204 R4 2.73011 0.00177 -0.00024 0.00039 0.00015 2.73026 R5 1.85545 -0.00122 0.00002 -0.00011 -0.00008 1.85537 R6 1.89206 -0.00001 0.00003 -0.00011 -0.00008 1.89197 R7 2.77706 0.00002 0.00027 -0.00045 -0.00018 2.77688 R8 2.04040 0.00000 0.00007 -0.00007 -0.00001 2.04039 R9 2.04544 0.00000 -0.00003 0.00005 0.00002 2.04546 R10 2.04490 0.00000 -0.00003 0.00004 0.00001 2.04491 R11 2.04713 0.00001 -0.00006 0.00009 0.00003 2.04715 R12 2.04419 0.00000 0.00002 -0.00001 0.00001 2.04420 R13 2.04243 0.00000 -0.00001 0.00002 0.00001 2.04244 R14 1.82582 0.00002 0.00003 -0.00003 0.00000 1.82582 R15 3.10866 0.03223 0.00000 0.00000 0.00000 3.10866 A1 2.01549 -0.00105 -0.00057 0.00035 -0.00022 2.01528 A2 1.94757 -0.00144 0.00017 0.00004 0.00021 1.94778 A3 1.64515 0.00388 0.00009 -0.00016 -0.00007 1.64508 A4 1.95512 0.00138 0.00014 0.00001 0.00015 1.95527 A5 1.92166 -0.00125 0.00004 0.00012 0.00016 1.92182 A6 1.95812 -0.00139 0.00014 -0.00042 -0.00028 1.95784 A7 1.62028 0.00927 -0.00002 0.00020 0.00017 1.62045 A8 1.99433 -0.00001 -0.00037 0.00084 0.00047 1.99480 A9 2.03423 0.00002 -0.00014 0.00037 0.00023 2.03447 A10 1.99542 0.00000 -0.00003 0.00042 0.00039 1.99581 A11 1.89468 0.00000 0.00019 -0.00021 -0.00002 1.89467 A12 1.92962 0.00002 -0.00018 0.00037 0.00020 1.92982 A13 1.91382 0.00000 -0.00005 0.00002 -0.00003 1.91379 A14 1.91616 -0.00001 0.00000 -0.00010 -0.00010 1.91606 A15 1.89835 0.00000 0.00004 -0.00008 -0.00004 1.89830 A16 1.91087 -0.00001 0.00001 -0.00001 -0.00001 1.91086 A17 1.96517 0.00000 -0.00013 0.00015 0.00003 1.96520 A18 1.90068 0.00002 0.00017 -0.00018 0.00000 1.90067 A19 1.89516 0.00002 -0.00009 0.00021 0.00012 1.89528 A20 1.91484 -0.00001 0.00008 -0.00013 -0.00006 1.91479 A21 1.89384 -0.00001 -0.00003 -0.00006 -0.00009 1.89375 A22 1.89278 -0.00001 0.00000 0.00000 0.00001 1.89279 A23 1.97287 0.00002 0.00002 0.00008 0.00010 1.97297 D1 1.97912 0.00027 0.00248 0.00185 0.00433 1.98345 D2 -2.04499 -0.00006 0.00232 0.00223 0.00455 -2.04044 D3 -0.02215 -0.00015 0.00256 0.00170 0.00426 -0.01789 D4 1.71983 -0.00171 -0.00096 0.00320 0.00225 1.72207 D5 -0.67000 -0.00172 -0.00028 0.00104 0.00076 -0.66924 D6 -0.53557 0.00000 -0.00080 0.00281 0.00200 -0.53356 D7 -2.92539 -0.00001 -0.00013 0.00065 0.00052 -2.92487 D8 -2.72742 0.00174 -0.00112 0.00326 0.00214 -2.72528 D9 1.16594 0.00173 -0.00045 0.00110 0.00065 1.16660 D10 0.97890 0.00156 0.00042 -0.00070 -0.00028 0.97862 D11 3.08176 0.00156 0.00042 -0.00072 -0.00030 3.08146 D12 -1.09285 0.00157 0.00028 -0.00048 -0.00020 -1.09305 D13 -3.01391 0.00004 -0.00011 -0.00016 -0.00027 -3.01418 D14 -0.91105 0.00005 -0.00011 -0.00018 -0.00029 -0.91134 D15 1.19753 0.00005 -0.00024 0.00006 -0.00019 1.19734 D16 -0.84220 -0.00161 0.00015 -0.00032 -0.00016 -0.84236 D17 1.26066 -0.00161 0.00016 -0.00034 -0.00018 1.26048 D18 -2.91395 -0.00161 0.00002 -0.00010 -0.00008 -2.91402 D19 2.93552 0.00013 -0.00067 0.00078 0.00011 2.93563 D20 0.85649 -0.00014 -0.00009 0.00043 0.00034 0.85683 D21 -1.33365 0.00002 -0.00040 0.00064 0.00023 -1.33342 D22 1.14146 0.00000 -0.00008 -0.00027 -0.00036 1.14111 D23 -3.01390 -0.00001 0.00005 -0.00046 -0.00041 -3.01431 D24 -0.95606 0.00000 0.00010 -0.00043 -0.00034 -0.95640 D25 -1.24790 -0.00001 0.00073 -0.00261 -0.00188 -1.24978 D26 0.87992 -0.00001 0.00086 -0.00280 -0.00193 0.87799 D27 2.93776 0.00000 0.00091 -0.00277 -0.00186 2.93590 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006555 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-5.461840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387951 -0.026887 0.042578 2 8 0 -0.334117 0.883726 1.135059 3 7 0 0.774596 -0.820165 -0.149165 4 1 0 0.710302 -1.743928 0.231502 5 6 0 -1.648560 -0.865602 0.077460 6 1 0 -2.501350 -0.203593 0.094949 7 1 0 -1.701716 -1.508611 -0.791638 8 1 0 -1.658727 -1.470155 0.974897 9 6 0 2.066639 -0.158867 0.080233 10 1 0 2.207697 0.131840 1.114229 11 1 0 2.861194 -0.827675 -0.222339 12 1 0 2.113605 0.728490 -0.535030 13 8 0 -0.451539 1.011757 -0.959717 14 1 0 -0.316798 0.680076 -1.857124 15 1 0 -0.355270 1.668509 0.545454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423245 0.000000 3 N 1.420413 2.404521 0.000000 4 H 2.046969 2.968466 1.001189 0.000000 5 C 1.514528 2.430314 2.434154 2.521788 0.000000 6 H 2.121419 2.638369 3.342390 3.564546 1.079728 7 H 2.148814 3.362404 2.649311 2.630593 1.082412 8 H 2.137080 2.705734 2.758091 2.497977 1.082118 9 C 2.458425 2.821930 1.469460 2.091638 3.781823 10 H 2.812653 2.650771 2.134538 2.557323 4.115884 11 H 3.356842 3.870586 2.087894 2.381560 4.519867 12 H 2.676193 2.967261 2.083307 2.944432 4.131605 13 O 1.444791 2.101967 2.348689 3.219112 2.456231 14 H 2.028233 2.999155 2.521703 3.360519 2.811641 15 H 1.768705 0.981817 2.820033 3.588695 2.883286 6 7 8 9 10 6 H 0.000000 7 H 1.768762 0.000000 8 H 1.757413 1.767476 0.000000 9 C 4.568231 4.096641 4.049476 0.000000 10 H 4.829758 4.648324 4.187486 1.083307 0.000000 11 H 5.408052 4.648432 4.719729 1.081745 1.770350 12 H 4.750101 4.430253 4.620001 1.080813 1.756388 13 O 2.605977 2.818412 3.370448 2.965313 3.485261 14 H 3.060020 2.800644 3.800606 3.184015 3.937331 15 H 2.883293 3.700651 3.425585 3.069426 3.041982 11 12 13 14 15 11 H 0.000000 12 H 1.754512 0.000000 13 O 3.860239 2.615448 0.000000 14 H 3.878849 2.767153 0.966181 0.000000 15 H 4.143197 2.854195 1.645032 2.598241 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400428 0.047342 -0.021944 2 8 0 -0.355256 -0.818599 -1.150541 3 7 0 0.776183 0.807960 0.211762 4 1 0 0.734031 1.747691 -0.131032 5 6 0 -1.643425 0.912583 -0.032485 6 1 0 -2.509259 0.269564 -0.084164 7 1 0 -1.691337 1.520353 0.861907 8 1 0 -1.633296 1.553526 -0.904305 9 6 0 2.056571 0.130145 -0.034179 10 1 0 2.200978 -0.120742 -1.078093 11 1 0 2.861765 0.769460 0.302139 12 1 0 2.080034 -0.782486 0.544364 13 8 0 -0.494028 -1.030016 0.936157 14 1 0 -0.360649 -0.738278 1.847533 15 1 0 -0.397588 -1.626308 -0.593962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9554065 2.9282242 2.6732058 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2166752124 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.05D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000115 0.000117 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207847883 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004767 0.000001698 -0.000055784 2 8 -0.000020666 -0.000022785 -0.000012165 3 7 -0.000019112 0.000032417 0.000033362 4 1 -0.000010961 -0.000002146 -0.000000823 5 6 -0.000012472 -0.000009066 0.000017155 6 1 -0.000012249 0.000000966 -0.000000016 7 1 0.000005448 0.000004471 0.000005494 8 1 -0.000002449 0.000001062 -0.000001447 9 6 0.000034036 0.000000094 -0.000009323 10 1 -0.000002444 0.000001201 -0.000003142 11 1 0.000014583 0.000006979 0.000003971 12 1 0.000002475 -0.000000212 0.000001006 13 8 -0.002191604 -0.014920645 -0.034135681 14 1 -0.000001500 0.000003594 -0.000010047 15 1 0.002221682 0.014902372 0.034167439 ------------------------------------------------------------------- Cartesian Forces: Max 0.034167439 RMS 0.007869933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032218923 RMS 0.004302046 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 6 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.81D-07 DEPred=-5.46D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 9.24D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00424 0.00541 0.00875 0.01138 0.01654 Eigenvalues --- 0.02006 0.05784 0.05898 0.06571 0.07208 Eigenvalues --- 0.07665 0.10739 0.12902 0.14476 0.15806 Eigenvalues --- 0.15923 0.16002 0.16182 0.16343 0.16746 Eigenvalues --- 0.17492 0.19476 0.23518 0.26631 0.29173 Eigenvalues --- 0.33450 0.35495 0.35649 0.35776 0.35874 Eigenvalues --- 0.35900 0.36088 0.38236 0.41695 0.46540 Eigenvalues --- 0.47465 0.55011 0.555701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.80701115D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72723 0.21739 0.05538 Iteration 1 RMS(Cart)= 0.00030059 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68954 0.00489 0.00001 -0.00005 -0.00005 2.68950 R2 2.68419 -0.00001 0.00011 -0.00013 -0.00001 2.68418 R3 2.86204 0.00002 -0.00003 0.00009 0.00005 2.86210 R4 2.73026 0.00177 -0.00007 0.00003 -0.00005 2.73021 R5 1.85537 -0.00119 0.00003 -0.00004 -0.00001 1.85536 R6 1.89197 0.00000 0.00003 -0.00002 0.00000 1.89198 R7 2.77688 0.00005 0.00009 0.00001 0.00009 2.77697 R8 2.04039 0.00001 0.00001 0.00001 0.00002 2.04041 R9 2.04546 -0.00001 -0.00001 0.00000 -0.00001 2.04545 R10 2.04491 0.00000 -0.00001 0.00000 0.00000 2.04490 R11 2.04715 0.00000 -0.00002 0.00002 0.00000 2.04716 R12 2.04420 0.00001 0.00000 0.00001 0.00001 2.04421 R13 2.04244 0.00000 0.00000 0.00001 0.00000 2.04244 R14 1.82582 0.00001 0.00000 0.00002 0.00002 1.82584 R15 3.10866 0.03222 0.00000 0.00000 0.00000 3.10866 A1 2.01528 -0.00104 -0.00002 -0.00014 -0.00016 2.01511 A2 1.94778 -0.00145 -0.00003 -0.00004 -0.00007 1.94771 A3 1.64508 0.00389 0.00003 -0.00003 -0.00001 1.64507 A4 1.95527 0.00137 -0.00002 0.00013 0.00011 1.95538 A5 1.92182 -0.00119 -0.00004 0.00000 -0.00003 1.92179 A6 1.95784 -0.00144 0.00010 0.00006 0.00016 1.95799 A7 1.62045 0.00924 -0.00005 0.00008 0.00003 1.62048 A8 1.99480 -0.00002 -0.00018 0.00010 -0.00008 1.99472 A9 2.03447 0.00002 -0.00008 0.00018 0.00010 2.03457 A10 1.99581 0.00000 -0.00011 0.00017 0.00006 1.99587 A11 1.89467 0.00001 0.00003 0.00002 0.00005 1.89472 A12 1.92982 -0.00001 -0.00008 0.00006 -0.00002 1.92979 A13 1.91379 0.00000 0.00000 0.00000 0.00001 1.91379 A14 1.91606 0.00000 0.00003 -0.00002 0.00001 1.91607 A15 1.89830 0.00000 0.00002 -0.00004 -0.00002 1.89828 A16 1.91086 0.00000 0.00000 -0.00002 -0.00002 1.91084 A17 1.96520 -0.00001 -0.00003 -0.00001 -0.00004 1.96516 A18 1.90067 0.00002 0.00003 0.00012 0.00015 1.90082 A19 1.89528 0.00000 -0.00005 0.00006 0.00001 1.89529 A20 1.91479 -0.00001 0.00003 -0.00007 -0.00005 1.91474 A21 1.89375 0.00000 0.00002 -0.00006 -0.00003 1.89372 A22 1.89279 -0.00001 0.00000 -0.00004 -0.00004 1.89275 A23 1.97297 0.00001 -0.00002 0.00011 0.00009 1.97306 D1 1.98345 0.00021 -0.00083 -0.00025 -0.00108 1.98237 D2 -2.04044 -0.00014 -0.00091 -0.00022 -0.00114 -2.04158 D3 -0.01789 -0.00028 -0.00080 -0.00019 -0.00099 -0.01888 D4 1.72207 -0.00174 -0.00075 0.00064 -0.00011 1.72197 D5 -0.66924 -0.00175 -0.00025 0.00001 -0.00023 -0.66947 D6 -0.53356 -0.00001 -0.00066 0.00070 0.00004 -0.53352 D7 -2.92487 -0.00002 -0.00016 0.00007 -0.00009 -2.92496 D8 -2.72528 0.00176 -0.00074 0.00053 -0.00022 -2.72549 D9 1.16660 0.00175 -0.00024 -0.00010 -0.00034 1.16625 D10 0.97862 0.00156 0.00014 0.00007 0.00020 0.97882 D11 3.08146 0.00156 0.00014 0.00009 0.00023 3.08169 D12 -1.09305 0.00156 0.00009 0.00010 0.00019 -1.09286 D13 -3.01418 0.00004 0.00006 -0.00005 0.00001 -3.01418 D14 -0.91134 0.00004 0.00006 -0.00003 0.00004 -0.91131 D15 1.19734 0.00003 0.00002 -0.00002 0.00000 1.19734 D16 -0.84236 -0.00159 0.00007 0.00010 0.00016 -0.84219 D17 1.26048 -0.00159 0.00007 0.00012 0.00019 1.26068 D18 -2.91402 -0.00159 0.00002 0.00013 0.00016 -2.91387 D19 2.93563 0.00014 -0.00012 0.00020 0.00008 2.93570 D20 0.85683 -0.00016 -0.00011 0.00037 0.00027 0.85710 D21 -1.33342 0.00002 -0.00012 0.00016 0.00004 -1.33338 D22 1.14111 -0.00001 0.00009 -0.00030 -0.00021 1.14090 D23 -3.01431 0.00000 0.00012 -0.00031 -0.00019 -3.01450 D24 -0.95640 0.00000 0.00011 -0.00026 -0.00015 -0.95655 D25 -1.24978 0.00000 0.00062 -0.00090 -0.00028 -1.25006 D26 0.87799 0.00000 0.00065 -0.00091 -0.00026 0.87773 D27 2.93590 0.00000 0.00064 -0.00086 -0.00022 2.93568 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-5.409761D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4232 -DE/DX = 0.0049 ! ! R2 R(1,3) 1.4204 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5145 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4448 -DE/DX = 0.0018 ! ! R5 R(2,15) 0.9818 -DE/DX = -0.0012 ! ! R6 R(3,4) 1.0012 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4695 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0797 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0821 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0808 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9662 -DE/DX = 0.0 ! ! R15 R(13,15) 1.645 -DE/DX = 0.0322 ! ! A1 A(2,1,3) 115.4668 -DE/DX = -0.001 ! ! A2 A(2,1,5) 111.5998 -DE/DX = -0.0015 ! ! A3 A(2,1,13) 94.2562 -DE/DX = 0.0039 ! ! A4 A(3,1,5) 112.0286 -DE/DX = 0.0014 ! ! A5 A(3,1,13) 110.1124 -DE/DX = -0.0012 ! ! A6 A(5,1,13) 112.1759 -DE/DX = -0.0014 ! ! A7 A(1,2,15) 92.8452 -DE/DX = 0.0092 ! ! A8 A(1,3,4) 114.2934 -DE/DX = 0.0 ! ! A9 A(1,3,9) 116.5663 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.3515 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5563 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.5703 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.6519 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.7823 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.7648 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.4845 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5977 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.9006 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.5914 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.7093 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.504 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.4489 -DE/DX = 0.0 ! ! A23 A(1,13,14) 113.0431 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 113.6434 -DE/DX = 0.0002 ! ! D2 D(5,1,2,15) -116.9087 -DE/DX = -0.0001 ! ! D3 D(13,1,2,15) -1.025 -DE/DX = -0.0003 ! ! D4 D(2,1,3,4) 98.6676 -DE/DX = -0.0017 ! ! D5 D(2,1,3,9) -38.3445 -DE/DX = -0.0018 ! ! D6 D(5,1,3,4) -30.5709 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -167.583 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -156.1469 -DE/DX = 0.0018 ! ! D9 D(13,1,3,9) 66.841 -DE/DX = 0.0018 ! ! D10 D(2,1,5,6) 56.0705 -DE/DX = 0.0016 ! ! D11 D(2,1,5,7) 176.5546 -DE/DX = 0.0016 ! ! D12 D(2,1,5,8) -62.6272 -DE/DX = 0.0016 ! ! D13 D(3,1,5,6) -172.7 -DE/DX = 0.0 ! ! D14 D(3,1,5,7) -52.216 -DE/DX = 0.0 ! ! D15 D(3,1,5,8) 68.6023 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -48.2636 -DE/DX = -0.0016 ! ! D17 D(13,1,5,7) 72.2204 -DE/DX = -0.0016 ! ! D18 D(13,1,5,8) -166.9613 -DE/DX = -0.0016 ! ! D19 D(2,1,13,14) 168.199 -DE/DX = 0.0001 ! ! D20 D(3,1,13,14) 49.0928 -DE/DX = -0.0002 ! ! D21 D(5,1,13,14) -76.3994 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.3805 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.7074 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -54.7976 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -71.6071 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 50.305 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 168.2148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01779703 RMS(Int)= 0.00869801 Iteration 2 RMS(Cart)= 0.00014734 RMS(Int)= 0.00869663 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00869663 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00869663 Iteration 1 RMS(Cart)= 0.00245821 RMS(Int)= 0.00120279 Iteration 2 RMS(Cart)= 0.00034005 RMS(Int)= 0.00127253 Iteration 3 RMS(Cart)= 0.00004708 RMS(Int)= 0.00129244 Iteration 4 RMS(Cart)= 0.00000652 RMS(Int)= 0.00129537 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00129578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388774 -0.022162 0.048398 2 8 0 -0.334331 0.887514 1.121577 3 7 0 0.771263 -0.818308 -0.146595 4 1 0 0.704688 -1.742775 0.231970 5 6 0 -1.645179 -0.867293 0.081285 6 1 0 -2.501295 -0.209652 0.101418 7 1 0 -1.695603 -1.507743 -0.789853 8 1 0 -1.651795 -1.474805 0.976753 9 6 0 2.065584 -0.161327 0.082677 10 1 0 2.208680 0.126771 1.117124 11 1 0 2.857898 -0.831749 -0.222208 12 1 0 2.114464 0.727213 -0.530729 13 8 0 -0.451536 1.027089 -0.934813 14 1 0 -0.317526 0.708514 -1.837077 15 1 0 -0.358533 1.637627 0.481421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407901 0.000000 3 N 1.420407 2.395919 0.000000 4 H 2.046917 2.964690 1.001191 0.000000 5 C 1.514557 2.424845 2.427657 2.512181 0.000000 6 H 2.121488 2.634431 3.337904 3.556099 1.079737 7 H 2.148818 3.353189 2.640933 2.619306 1.082405 8 H 2.137110 2.708733 2.750292 2.485865 1.082117 9 C 2.458539 2.817618 1.469510 2.091723 3.777321 10 H 2.812672 2.654366 2.134556 2.557478 4.112585 11 H 3.357014 3.866776 2.088049 2.381714 4.513433 12 H 2.676406 2.958447 2.083359 2.944490 4.129398 13 O 1.439295 2.064451 2.349897 3.220308 2.458845 14 H 2.023358 2.964111 2.524752 3.366704 2.815305 15 H 1.715611 0.986435 2.775331 3.552434 2.844326 6 7 8 9 10 6 H 0.000000 7 H 1.768769 0.000000 8 H 1.757405 1.767455 0.000000 9 C 4.567173 4.089092 4.042710 0.000000 10 H 4.829980 4.642373 4.181868 1.083308 0.000000 11 H 5.404877 4.638272 4.710453 1.081750 1.770327 12 H 4.752111 4.424792 4.615853 1.080814 1.756367 13 O 2.608604 2.827382 3.369596 2.963699 3.478185 14 H 3.060986 2.812040 3.803260 3.181398 3.930323 15 H 2.854517 3.646539 3.406628 3.044926 3.045880 11 12 13 14 15 11 H 0.000000 12 H 1.754492 0.000000 13 O 3.862052 2.614875 0.000000 14 H 3.881176 2.760701 0.966193 0.000000 15 H 4.115622 2.822945 1.545032 2.498072 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400898 0.046949 -0.023740 2 8 0 -0.358381 -0.804766 -1.143990 3 7 0 0.775255 0.804516 0.221847 4 1 0 0.732705 1.749276 -0.106788 5 6 0 -1.637531 0.921365 -0.019658 6 1 0 -2.508132 0.285665 -0.081089 7 1 0 -1.680493 1.515076 0.884367 8 1 0 -1.623133 1.576101 -0.881103 9 6 0 2.056180 0.131140 -0.033606 10 1 0 2.201089 -0.104185 -1.081070 11 1 0 2.860979 0.765770 0.312408 12 1 0 2.079952 -0.789964 0.531338 13 8 0 -0.495371 -1.051886 0.901033 14 1 0 -0.361493 -0.785422 1.820056 15 1 0 -0.404750 -1.587432 -0.545377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9989161 2.9569041 2.6700720 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.1775030850 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.04D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007494 -0.000185 0.000867 Ang= -0.86 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322813. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.199320001 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537690 -0.014730198 0.001223068 2 8 0.000366250 0.005414554 0.010057234 3 7 0.001231532 0.000543582 -0.001720361 4 1 -0.000100113 0.000100378 -0.000254023 5 6 -0.000904735 0.000455500 -0.001386533 6 1 -0.000243153 -0.000038595 0.000097284 7 1 -0.000204634 -0.000140820 0.000036955 8 1 0.000183645 0.000201206 0.000018243 9 6 -0.000151307 -0.000161264 0.000267605 10 1 0.000046315 0.000086441 -0.000022504 11 1 0.000011091 0.000030838 -0.000022061 12 1 0.000198362 0.000065083 0.000027928 13 8 -0.002559562 -0.018198485 -0.051358068 14 1 -0.000332604 0.001935538 -0.001441118 15 1 0.002996602 0.024436242 0.044476350 ------------------------------------------------------------------- Cartesian Forces: Max 0.051358068 RMS 0.011472798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046077791 RMS 0.006418372 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 7 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00424 0.00541 0.00875 0.01138 0.01654 Eigenvalues --- 0.02007 0.05781 0.05894 0.06543 0.07208 Eigenvalues --- 0.07664 0.10740 0.12925 0.14513 0.15807 Eigenvalues --- 0.15924 0.16000 0.16176 0.16333 0.16740 Eigenvalues --- 0.17453 0.19455 0.23543 0.26643 0.29177 Eigenvalues --- 0.33461 0.35495 0.35649 0.35776 0.35874 Eigenvalues --- 0.35900 0.36088 0.38239 0.41680 0.46527 Eigenvalues --- 0.47464 0.54848 0.554561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.91442300D-04 EMin= 4.24022915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01283141 RMS(Int)= 0.00012989 Iteration 2 RMS(Cart)= 0.00012528 RMS(Int)= 0.00003328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003328 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66055 0.01692 0.00000 0.03084 0.03090 2.69144 R2 2.68418 0.00087 0.00000 -0.00675 -0.00675 2.67743 R3 2.86210 0.00068 0.00000 -0.00144 -0.00144 2.86066 R4 2.71987 0.00864 0.00000 0.02424 0.02426 2.74413 R5 1.86409 0.00328 0.00000 0.00912 0.00910 1.87319 R6 1.89198 -0.00018 0.00000 -0.00067 -0.00067 1.89131 R7 2.77697 0.00014 0.00000 -0.00042 -0.00042 2.77655 R8 2.04041 0.00017 0.00000 -0.00015 -0.00015 2.04025 R9 2.04545 0.00006 0.00000 0.00011 0.00011 2.04555 R10 2.04490 -0.00010 0.00000 0.00011 0.00011 2.04502 R11 2.04716 0.00001 0.00000 -0.00020 -0.00020 2.04696 R12 2.04421 0.00000 0.00000 0.00007 0.00007 2.04428 R13 2.04244 0.00005 0.00000 -0.00005 -0.00005 2.04239 R14 1.82584 0.00066 0.00000 0.00086 0.00086 1.82670 R15 2.91969 0.04608 0.00000 0.00000 0.00000 2.91969 A1 2.02108 -0.00077 0.00000 0.00176 0.00163 2.02271 A2 1.95634 -0.00134 0.00000 0.00170 0.00155 1.95790 A3 1.62219 0.00345 0.00000 -0.01265 -0.01262 1.60957 A4 1.94734 0.00227 0.00000 0.01516 0.01514 1.96247 A5 1.92884 -0.00197 0.00000 -0.00386 -0.00384 1.92500 A6 1.96649 -0.00182 0.00000 -0.00780 -0.00780 1.95869 A7 1.56651 0.01073 0.00000 -0.00152 -0.00141 1.56509 A8 1.99472 -0.00008 0.00000 0.00397 0.00390 1.99862 A9 2.03457 0.00012 0.00000 0.00430 0.00424 2.03881 A10 1.99587 -0.00006 0.00000 0.00485 0.00479 2.00066 A11 1.89472 0.00026 0.00000 0.00005 0.00004 1.89476 A12 1.92979 0.00041 0.00000 0.00155 0.00154 1.93134 A13 1.91379 -0.00050 0.00000 -0.00092 -0.00092 1.91287 A14 1.91607 -0.00019 0.00000 0.00041 0.00041 1.91648 A15 1.89828 -0.00001 0.00000 -0.00069 -0.00069 1.89759 A16 1.91084 0.00002 0.00000 -0.00042 -0.00042 1.91042 A17 1.96516 0.00007 0.00000 -0.00034 -0.00034 1.96482 A18 1.90082 -0.00003 0.00000 0.00033 0.00033 1.90116 A19 1.89529 0.00027 0.00000 0.00100 0.00100 1.89629 A20 1.91474 -0.00003 0.00000 0.00014 0.00014 1.91488 A21 1.89372 -0.00016 0.00000 -0.00077 -0.00077 1.89295 A22 1.89275 -0.00013 0.00000 -0.00036 -0.00036 1.89239 A23 1.97306 0.00427 0.00000 0.01960 0.01960 1.99266 D1 1.98100 -0.00066 0.00000 -0.01049 -0.01046 1.97054 D2 -2.04084 0.00061 0.00000 0.01470 0.01467 -2.02617 D3 -0.01733 -0.00010 0.00000 0.00046 0.00045 -0.01687 D4 1.73227 -0.00089 0.00000 0.04390 0.04391 1.77618 D5 -0.65917 -0.00084 0.00000 0.02596 0.02595 -0.63321 D6 -0.53342 -0.00042 0.00000 0.02530 0.02529 -0.50813 D7 -2.92486 -0.00037 0.00000 0.00736 0.00733 -2.91753 D8 -2.73590 0.00176 0.00000 0.02707 0.02709 -2.70881 D9 1.15585 0.00181 0.00000 0.00912 0.00914 1.16498 D10 0.96969 0.00080 0.00000 -0.01577 -0.01577 0.95392 D11 3.07256 0.00098 0.00000 -0.01429 -0.01430 3.05827 D12 -1.10198 0.00095 0.00000 -0.01443 -0.01443 -1.11641 D13 -3.01445 0.00056 0.00000 0.00180 0.00183 -3.01262 D14 -0.91158 0.00074 0.00000 0.00327 0.00330 -0.90828 D15 1.19706 0.00071 0.00000 0.00314 0.00317 1.20023 D16 -0.83279 -0.00169 0.00000 0.00254 0.00251 -0.83028 D17 1.27008 -0.00151 0.00000 0.00401 0.00399 1.27406 D18 -2.90447 -0.00155 0.00000 0.00388 0.00385 -2.90062 D19 2.93481 0.00026 0.00000 0.01367 0.01366 2.94846 D20 0.85816 0.00006 0.00000 0.01854 0.01853 0.87669 D21 -1.33355 -0.00002 0.00000 0.00741 0.00744 -1.32611 D22 1.14090 -0.00003 0.00000 -0.00317 -0.00316 1.13773 D23 -3.01450 -0.00004 0.00000 -0.00298 -0.00297 -3.01748 D24 -0.95655 -0.00006 0.00000 -0.00266 -0.00266 -0.95920 D25 -1.25006 0.00002 0.00000 -0.02075 -0.02076 -1.27082 D26 0.87773 0.00002 0.00000 -0.02057 -0.02058 0.85715 D27 2.93568 0.00000 0.00000 -0.02025 -0.02026 2.91542 Item Value Threshold Converged? Maximum Force 0.009835 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.046781 0.001800 NO RMS Displacement 0.012818 0.001200 NO Predicted change in Energy=-4.019586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385612 -0.034477 0.050379 2 8 0 -0.329736 0.900521 1.123296 3 7 0 0.777144 -0.819543 -0.147338 4 1 0 0.712976 -1.753271 0.207214 5 6 0 -1.647699 -0.869635 0.085311 6 1 0 -2.498743 -0.205609 0.106541 7 1 0 -1.704990 -1.511609 -0.784349 8 1 0 -1.657359 -1.475513 0.981928 9 6 0 2.069305 -0.161780 0.090292 10 1 0 2.208027 0.120103 1.126934 11 1 0 2.864116 -0.828633 -0.216057 12 1 0 2.119447 0.731022 -0.516741 13 8 0 -0.454110 1.023075 -0.942383 14 1 0 -0.336220 0.719736 -1.852601 15 1 0 -0.358539 1.644526 0.468923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424251 0.000000 3 N 1.416835 2.407968 0.000000 4 H 2.045910 2.994839 1.000836 0.000000 5 C 1.513794 2.438830 2.436493 2.523581 0.000000 6 H 2.120793 2.638542 3.342575 3.566586 1.079656 7 H 2.149290 3.368798 2.654379 2.624530 1.082460 8 H 2.135815 2.725455 2.762669 2.509147 1.082175 9 C 2.458540 2.819748 1.469286 2.094312 3.783809 10 H 2.812442 2.655053 2.134040 2.567214 4.114752 11 H 3.355951 3.870985 2.088123 2.379394 4.522055 12 H 2.680100 2.952448 2.083864 2.945163 4.137144 13 O 1.452131 2.073046 2.354426 3.223625 2.462349 14 H 2.047586 2.981390 2.552818 3.385175 2.828706 15 H 1.730596 0.991250 2.782299 3.572347 2.851333 6 7 8 9 10 6 H 0.000000 7 H 1.769001 0.000000 8 H 1.756954 1.767287 0.000000 9 C 4.568288 4.102724 4.050795 0.000000 10 H 4.827109 4.650504 4.184283 1.083203 0.000000 11 H 5.408557 4.654690 4.722008 1.081788 1.770361 12 H 4.753256 4.441546 4.623751 1.080786 1.755773 13 O 2.605845 2.830953 3.375459 2.972865 3.490617 14 H 3.061210 2.827294 3.820874 3.215346 3.963632 15 H 2.852156 3.653055 3.418296 3.049678 3.056814 11 12 13 14 15 11 H 0.000000 12 H 1.754271 0.000000 13 O 3.868720 2.624817 0.000000 14 H 3.913805 2.795523 0.966648 0.000000 15 H 4.119614 2.818943 1.545031 2.499042 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398764 0.058996 -0.026176 2 8 0 -0.352158 -0.822715 -1.143720 3 7 0 0.779417 0.805685 0.222354 4 1 0 0.740816 1.757095 -0.085869 5 6 0 -1.640812 0.924357 -0.032414 6 1 0 -2.506616 0.282432 -0.095451 7 1 0 -1.693251 1.523597 0.867521 8 1 0 -1.626271 1.574002 -0.897777 9 6 0 2.058730 0.130256 -0.034466 10 1 0 2.202771 -0.103074 -1.082387 11 1 0 2.865123 0.762192 0.312883 12 1 0 2.081364 -0.792477 0.527806 13 8 0 -0.502932 -1.044567 0.911898 14 1 0 -0.388506 -0.789590 1.837264 15 1 0 -0.405559 -1.597363 -0.527566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9610571 2.9423266 2.6573470 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3640365742 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.06D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003646 0.001576 0.000394 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.199716011 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121440 0.000134458 0.000780580 2 8 -0.000040435 -0.000234850 0.000335688 3 7 0.000207279 -0.000352606 -0.000262809 4 1 0.000072576 -0.000014225 -0.000024114 5 6 0.000097093 0.000036943 -0.000122651 6 1 0.000057256 0.000032303 -0.000011181 7 1 0.000002679 -0.000003489 -0.000036181 8 1 0.000055084 0.000013733 0.000008791 9 6 -0.000135899 0.000091485 0.000159246 10 1 -0.000031953 -0.000022474 -0.000011376 11 1 -0.000138643 -0.000079127 -0.000034828 12 1 -0.000040630 -0.000012099 -0.000032307 13 8 -0.003199646 -0.019515126 -0.045424971 14 1 0.000013611 -0.000001783 0.000108616 15 1 0.002960190 0.019926856 0.044567497 ------------------------------------------------------------------- Cartesian Forces: Max 0.045424971 RMS 0.010379247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042330240 RMS 0.005654960 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 7 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.96D-04 DEPred=-4.02D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 5.0454D-01 2.9436D-01 Trust test= 9.85D-01 RLast= 9.81D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00542 0.00873 0.01143 0.01632 Eigenvalues --- 0.02007 0.05756 0.05886 0.06433 0.07205 Eigenvalues --- 0.07658 0.11003 0.13075 0.14726 0.15802 Eigenvalues --- 0.15968 0.15992 0.16203 0.16311 0.16819 Eigenvalues --- 0.17458 0.19465 0.23560 0.26685 0.28847 Eigenvalues --- 0.33621 0.35517 0.35637 0.35774 0.35857 Eigenvalues --- 0.35900 0.36105 0.37944 0.41813 0.46071 Eigenvalues --- 0.47383 0.54709 0.553961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.84500237D-06 EMin= 4.25645248D-03 Quartic linear search produced a step of 0.00918. Iteration 1 RMS(Cart)= 0.00167491 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69144 0.00646 0.00028 -0.00044 -0.00016 2.69128 R2 2.67743 0.00019 -0.00006 0.00050 0.00043 2.67786 R3 2.86066 -0.00022 -0.00001 -0.00052 -0.00053 2.86013 R4 2.74413 0.00276 0.00022 0.00110 0.00132 2.74545 R5 1.87319 -0.00173 0.00008 0.00059 0.00067 1.87387 R6 1.89131 0.00000 -0.00001 0.00000 0.00000 1.89130 R7 2.77655 -0.00030 0.00000 -0.00062 -0.00062 2.77593 R8 2.04025 -0.00003 0.00000 -0.00002 -0.00002 2.04024 R9 2.04555 0.00003 0.00000 0.00005 0.00005 2.04560 R10 2.04502 0.00000 0.00000 -0.00003 -0.00003 2.04498 R11 2.04696 -0.00002 0.00000 -0.00010 -0.00010 2.04686 R12 2.04428 -0.00004 0.00000 -0.00011 -0.00011 2.04417 R13 2.04239 0.00001 0.00000 0.00002 0.00002 2.04241 R14 1.82670 -0.00010 0.00001 -0.00020 -0.00019 1.82651 R15 2.91969 0.04233 0.00000 0.00000 0.00000 2.91969 A1 2.02271 -0.00115 0.00001 0.00133 0.00134 2.02405 A2 1.95790 -0.00192 0.00001 0.00065 0.00067 1.95856 A3 1.60957 0.00521 -0.00012 0.00059 0.00047 1.61004 A4 1.96247 0.00165 0.00014 -0.00102 -0.00088 1.96159 A5 1.92500 -0.00152 -0.00004 0.00012 0.00009 1.92509 A6 1.95869 -0.00201 -0.00007 -0.00150 -0.00157 1.95712 A7 1.56509 0.01190 -0.00001 -0.00069 -0.00071 1.56438 A8 1.99862 0.00015 0.00004 0.00044 0.00048 1.99910 A9 2.03881 -0.00021 0.00004 -0.00106 -0.00102 2.03778 A10 2.00066 0.00001 0.00004 -0.00042 -0.00038 2.00028 A11 1.89476 -0.00008 0.00000 -0.00041 -0.00041 1.89435 A12 1.93134 0.00001 0.00001 -0.00015 -0.00014 1.93120 A13 1.91287 -0.00006 -0.00001 -0.00029 -0.00030 1.91257 A14 1.91648 0.00003 0.00000 0.00011 0.00012 1.91659 A15 1.89759 0.00006 -0.00001 0.00043 0.00043 1.89802 A16 1.91042 0.00004 0.00000 0.00031 0.00030 1.91073 A17 1.96482 0.00001 0.00000 0.00009 0.00009 1.96491 A18 1.90116 -0.00022 0.00000 -0.00133 -0.00133 1.89983 A19 1.89629 -0.00003 0.00001 -0.00023 -0.00022 1.89606 A20 1.91488 0.00010 0.00000 0.00055 0.00055 1.91544 A21 1.89295 0.00005 -0.00001 0.00054 0.00054 1.89348 A22 1.89239 0.00009 0.00000 0.00039 0.00039 1.89278 A23 1.99266 -0.00007 0.00018 -0.00079 -0.00061 1.99205 D1 1.97054 0.00044 -0.00010 0.00235 0.00225 1.97279 D2 -2.02617 -0.00015 0.00013 0.00278 0.00291 -2.02326 D3 -0.01687 -0.00038 0.00000 0.00155 0.00155 -0.01532 D4 1.77618 -0.00239 0.00040 0.00125 0.00165 1.77783 D5 -0.63321 -0.00233 0.00024 0.00272 0.00295 -0.63026 D6 -0.50813 -0.00010 0.00023 0.00003 0.00026 -0.50787 D7 -2.91753 -0.00004 0.00007 0.00150 0.00156 -2.91596 D8 -2.70881 0.00248 0.00025 0.00269 0.00293 -2.70587 D9 1.16498 0.00255 0.00008 0.00415 0.00424 1.16922 D10 0.95392 0.00204 -0.00014 -0.00110 -0.00125 0.95267 D11 3.05827 0.00204 -0.00013 -0.00132 -0.00145 3.05682 D12 -1.11641 0.00204 -0.00013 -0.00122 -0.00136 -1.11777 D13 -3.01262 0.00014 0.00002 0.00045 0.00046 -3.01216 D14 -0.90828 0.00013 0.00003 0.00023 0.00026 -0.90802 D15 1.20023 0.00014 0.00003 0.00033 0.00036 1.20058 D16 -0.83028 -0.00219 0.00002 -0.00138 -0.00135 -0.83164 D17 1.27406 -0.00219 0.00004 -0.00159 -0.00156 1.27251 D18 -2.90062 -0.00218 0.00004 -0.00150 -0.00146 -2.90208 D19 2.94846 0.00026 0.00013 -0.00218 -0.00205 2.94641 D20 0.87669 -0.00041 0.00017 -0.00392 -0.00375 0.87294 D21 -1.32611 0.00011 0.00007 -0.00153 -0.00146 -1.32758 D22 1.13773 0.00002 -0.00003 0.00004 0.00001 1.13774 D23 -3.01748 0.00000 -0.00003 -0.00014 -0.00016 -3.01764 D24 -0.95920 -0.00003 -0.00002 -0.00055 -0.00057 -0.95978 D25 -1.27082 0.00002 -0.00019 0.00115 0.00096 -1.26986 D26 0.85715 0.00000 -0.00019 0.00098 0.00079 0.85794 D27 2.91542 -0.00003 -0.00019 0.00057 0.00038 2.91581 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.004641 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-2.525201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385062 -0.033825 0.050900 2 8 0 -0.329016 0.901992 1.122979 3 7 0 0.777300 -0.819499 -0.148355 4 1 0 0.713231 -1.753646 0.205105 5 6 0 -1.646628 -0.869261 0.085860 6 1 0 -2.497604 -0.205186 0.107761 7 1 0 -1.704011 -1.510604 -0.784291 8 1 0 -1.655413 -1.475568 0.982175 9 6 0 2.068934 -0.162117 0.091146 10 1 0 2.207240 0.117647 1.128364 11 1 0 2.862998 -0.829180 -0.216470 12 1 0 2.119173 0.731614 -0.514530 13 8 0 -0.455709 1.022938 -0.943577 14 1 0 -0.336608 0.718334 -1.853105 15 1 0 -0.360818 1.645275 0.467385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424166 0.000000 3 N 1.417065 2.409100 0.000000 4 H 2.046414 2.996863 1.000834 0.000000 5 C 1.513514 2.439069 2.435726 2.522953 0.000000 6 H 2.120243 2.638046 3.341852 3.566043 1.079646 7 H 2.148964 3.368814 2.653100 2.623172 1.082486 8 H 2.135343 2.726159 2.761633 2.508314 1.082158 9 C 2.457678 2.819074 1.468957 2.093773 3.782260 10 H 2.811388 2.654773 2.133772 2.566361 4.112554 11 H 3.354694 3.870405 2.086833 2.377785 4.519927 12 H 2.678955 2.950271 2.083425 2.944667 4.135762 13 O 1.452832 2.073965 2.355262 3.224175 2.461391 14 H 2.047761 2.981756 2.551841 3.383649 2.827755 15 H 1.730151 0.991607 2.783803 3.574218 2.849871 6 7 8 9 10 6 H 0.000000 7 H 1.769085 0.000000 8 H 1.757201 1.767482 0.000000 9 C 4.566772 4.101210 4.048438 0.000000 10 H 4.825081 4.648368 4.180884 1.083151 0.000000 11 H 5.406529 4.652346 4.719174 1.081729 1.770615 12 H 4.751786 4.440387 4.621610 1.080797 1.756079 13 O 2.604407 2.828862 3.374958 2.974698 3.493392 14 H 3.060684 2.824945 3.819851 3.215889 3.964990 15 H 2.849454 3.651086 3.417696 3.051543 3.060304 11 12 13 14 15 11 H 0.000000 12 H 1.754478 0.000000 13 O 3.869475 2.626588 0.000000 14 H 3.912909 2.796930 0.966546 0.000000 15 H 4.121113 2.819448 1.545031 2.498896 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398162 0.059035 -0.027051 2 8 0 -0.351879 -0.824180 -1.143312 3 7 0 0.780310 0.805144 0.223149 4 1 0 0.742948 1.756793 -0.084483 5 6 0 -1.638758 0.925981 -0.034287 6 1 0 -2.505142 0.284926 -0.098026 7 1 0 -1.691055 1.525100 0.865767 8 1 0 -1.622275 1.575543 -0.899656 9 6 0 2.058517 0.128702 -0.034625 10 1 0 2.202397 -0.103182 -1.082836 11 1 0 2.864678 0.760130 0.314002 12 1 0 2.080020 -0.794619 0.526746 13 8 0 -0.506053 -1.043163 0.913289 14 1 0 -0.390503 -0.786550 1.837956 15 1 0 -0.409361 -1.597709 -0.525547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9585584 2.9427729 2.6579526 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3577259872 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.06D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000439 0.000274 0.000542 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4322743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.199718395 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057742 -0.000128993 0.000172164 2 8 -0.000007891 -0.000148021 -0.000106765 3 7 -0.000010700 0.000061814 -0.000005987 4 1 -0.000028256 -0.000010718 -0.000015780 5 6 -0.000014236 0.000058803 0.000012335 6 1 0.000001294 -0.000029612 0.000005119 7 1 -0.000000901 0.000006554 0.000002263 8 1 -0.000028752 -0.000026348 0.000007489 9 6 0.000053038 -0.000019575 0.000001286 10 1 0.000012799 0.000012850 -0.000010868 11 1 0.000039838 0.000024278 0.000006402 12 1 0.000020464 -0.000003295 0.000012376 13 8 -0.003042435 -0.019662418 -0.044797338 14 1 0.000022119 -0.000005271 0.000008984 15 1 0.003041361 0.019869951 0.044708320 ------------------------------------------------------------------- Cartesian Forces: Max 0.044797338 RMS 0.010334052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042267654 RMS 0.005645323 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 7 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-06 DEPred=-2.53D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0820D-02 Trust test= 9.44D-01 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00419 0.00539 0.00839 0.01096 0.01624 Eigenvalues --- 0.02100 0.05613 0.05858 0.06285 0.07224 Eigenvalues --- 0.07668 0.11040 0.13065 0.14916 0.15814 Eigenvalues --- 0.15984 0.16025 0.16244 0.16627 0.17445 Eigenvalues --- 0.17994 0.19467 0.23873 0.26553 0.29881 Eigenvalues --- 0.33665 0.35596 0.35737 0.35789 0.35876 Eigenvalues --- 0.36027 0.36075 0.39768 0.41367 0.45152 Eigenvalues --- 0.47358 0.54329 0.553091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.56910627D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94795 0.05205 Iteration 1 RMS(Cart)= 0.00096808 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69128 0.00631 0.00001 -0.00051 -0.00051 2.69078 R2 2.67786 0.00004 -0.00002 0.00005 0.00002 2.67789 R3 2.86013 0.00003 0.00003 0.00007 0.00010 2.86023 R4 2.74545 0.00233 -0.00007 0.00072 0.00065 2.74610 R5 1.87387 -0.00192 -0.00004 0.00026 0.00023 1.87409 R6 1.89130 0.00001 0.00000 -0.00003 -0.00003 1.89127 R7 2.77593 0.00012 0.00003 0.00008 0.00011 2.77604 R8 2.04024 -0.00002 0.00000 -0.00008 -0.00008 2.04016 R9 2.04560 -0.00001 0.00000 -0.00001 -0.00001 2.04559 R10 2.04498 0.00002 0.00000 0.00006 0.00006 2.04504 R11 2.04686 -0.00001 0.00001 -0.00001 0.00000 2.04686 R12 2.04417 0.00001 0.00001 0.00002 0.00002 2.04419 R13 2.04241 -0.00001 0.00000 0.00000 0.00000 2.04241 R14 1.82651 0.00000 0.00001 -0.00003 -0.00002 1.82649 R15 2.91969 0.04227 0.00000 0.00000 0.00000 2.91969 A1 2.02405 -0.00135 -0.00007 0.00008 0.00001 2.02406 A2 1.95856 -0.00189 -0.00003 0.00030 0.00027 1.95883 A3 1.61004 0.00511 -0.00002 -0.00015 -0.00018 1.60986 A4 1.96159 0.00184 0.00005 0.00021 0.00025 1.96184 A5 1.92509 -0.00160 0.00000 -0.00022 -0.00022 1.92486 A6 1.95712 -0.00191 0.00008 -0.00034 -0.00025 1.95686 A7 1.56438 0.01213 0.00004 0.00041 0.00043 1.56482 A8 1.99910 -0.00004 -0.00002 0.00016 0.00013 1.99923 A9 2.03778 0.00007 0.00005 0.00027 0.00032 2.03810 A10 2.00028 -0.00001 0.00002 0.00030 0.00031 2.00060 A11 1.89435 0.00003 0.00002 -0.00003 -0.00001 1.89434 A12 1.93120 -0.00002 0.00001 -0.00016 -0.00015 1.93105 A13 1.91257 0.00005 0.00002 0.00036 0.00037 1.91295 A14 1.91659 -0.00001 -0.00001 -0.00008 -0.00009 1.91650 A15 1.89802 -0.00003 -0.00002 -0.00003 -0.00005 1.89797 A16 1.91073 -0.00002 -0.00002 -0.00005 -0.00007 1.91066 A17 1.96491 0.00001 0.00000 0.00012 0.00012 1.96503 A18 1.89983 0.00006 0.00007 0.00018 0.00025 1.90007 A19 1.89606 0.00002 0.00001 0.00010 0.00011 1.89618 A20 1.91544 -0.00003 -0.00003 -0.00011 -0.00014 1.91530 A21 1.89348 -0.00002 -0.00003 -0.00014 -0.00017 1.89331 A22 1.89278 -0.00003 -0.00002 -0.00016 -0.00018 1.89259 A23 1.99205 -0.00002 0.00003 -0.00015 -0.00012 1.99193 D1 1.97279 0.00029 -0.00012 -0.00113 -0.00124 1.97155 D2 -2.02326 -0.00019 -0.00015 -0.00044 -0.00059 -2.02386 D3 -0.01532 -0.00034 -0.00008 -0.00081 -0.00090 -0.01622 D4 1.77783 -0.00227 -0.00009 0.00309 0.00300 1.78084 D5 -0.63026 -0.00228 -0.00015 0.00206 0.00191 -0.62835 D6 -0.50787 -0.00003 -0.00001 0.00236 0.00235 -0.50553 D7 -2.91596 -0.00004 -0.00008 0.00133 0.00125 -2.91471 D8 -2.70587 0.00234 -0.00015 0.00282 0.00266 -2.70321 D9 1.16922 0.00233 -0.00022 0.00179 0.00157 1.17079 D10 0.95267 0.00205 0.00007 -0.00111 -0.00105 0.95162 D11 3.05682 0.00205 0.00008 -0.00133 -0.00126 3.05556 D12 -1.11777 0.00205 0.00007 -0.00126 -0.00119 -1.11896 D13 -3.01216 0.00008 -0.00002 -0.00052 -0.00054 -3.01270 D14 -0.90802 0.00007 -0.00001 -0.00074 -0.00075 -0.90877 D15 1.20058 0.00007 -0.00002 -0.00067 -0.00069 1.19990 D16 -0.83164 -0.00212 0.00007 -0.00092 -0.00084 -0.83248 D17 1.27251 -0.00213 0.00008 -0.00113 -0.00105 1.27145 D18 -2.90208 -0.00213 0.00008 -0.00106 -0.00099 -2.90306 D19 2.94641 0.00017 0.00011 -0.00174 -0.00163 2.94478 D20 0.87294 -0.00023 0.00020 -0.00170 -0.00151 0.87143 D21 -1.32758 0.00002 0.00008 -0.00155 -0.00148 -1.32905 D22 1.13774 -0.00001 0.00000 -0.00048 -0.00048 1.13726 D23 -3.01764 0.00000 0.00001 -0.00041 -0.00040 -3.01804 D24 -0.95978 0.00000 0.00003 -0.00045 -0.00042 -0.96020 D25 -1.26986 -0.00001 -0.00005 -0.00145 -0.00150 -1.27136 D26 0.85794 0.00000 -0.00004 -0.00138 -0.00142 0.85652 D27 2.91581 0.00000 -0.00002 -0.00142 -0.00144 2.91437 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004201 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-3.514259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385243 -0.033800 0.050907 2 8 0 -0.328849 0.902514 1.122178 3 7 0 0.777327 -0.819093 -0.148729 4 1 0 0.713068 -1.753909 0.202882 5 6 0 -1.646759 -0.869382 0.086433 6 1 0 -2.497732 -0.205399 0.109168 7 1 0 -1.704654 -1.510193 -0.784067 8 1 0 -1.655162 -1.476301 0.982375 9 6 0 2.069047 -0.162098 0.091728 10 1 0 2.207062 0.117110 1.129134 11 1 0 2.863293 -0.828956 -0.215903 12 1 0 2.119840 0.732015 -0.513341 13 8 0 -0.456578 1.022763 -0.944234 14 1 0 -0.336447 0.717884 -1.853522 15 1 0 -0.360209 1.645759 0.466338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423898 0.000000 3 N 1.417077 2.408892 0.000000 4 H 2.046498 2.997879 1.000819 0.000000 5 C 1.513566 2.439112 2.435984 2.522841 0.000000 6 H 2.120248 2.637747 3.342026 3.565935 1.079604 7 H 2.148898 3.368644 2.653583 2.622755 1.082479 8 H 2.135682 2.727161 2.761941 2.508623 1.082189 9 C 2.457980 2.818711 1.469015 2.094015 3.782525 10 H 2.811653 2.654761 2.133905 2.567230 4.112460 11 H 3.355063 3.870171 2.087071 2.377896 4.520355 12 H 2.679605 2.949588 2.083559 2.944792 4.136601 13 O 1.453175 2.073845 2.355373 3.223949 2.461507 14 H 2.047989 2.981433 2.551296 3.382312 2.828384 15 H 1.730355 0.991727 2.783485 3.574783 2.850521 6 7 8 9 10 6 H 0.000000 7 H 1.768990 0.000000 8 H 1.757158 1.767460 0.000000 9 C 4.567017 4.101853 4.048471 0.000000 10 H 4.824876 4.648653 4.180583 1.083151 0.000000 11 H 5.406948 4.653283 4.719255 1.081741 1.770538 12 H 4.752707 4.441570 4.622171 1.080798 1.755972 13 O 2.604678 2.828288 3.375462 2.975885 3.494859 14 H 3.061986 2.824898 3.820441 3.216328 3.965678 15 H 2.850150 3.651174 3.419130 3.051223 3.060547 11 12 13 14 15 11 H 0.000000 12 H 1.754372 0.000000 13 O 3.870513 2.628332 0.000000 14 H 3.913163 2.798147 0.966534 0.000000 15 H 4.120757 2.818748 1.545032 2.498653 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398218 0.059118 -0.027251 2 8 0 -0.351344 -0.824095 -1.143148 3 7 0 0.780382 0.804710 0.223949 4 1 0 0.742886 1.757090 -0.081346 5 6 0 -1.638760 0.926227 -0.034907 6 1 0 -2.505109 0.285330 -0.099987 7 1 0 -1.691802 1.524369 0.865745 8 1 0 -1.621693 1.576796 -0.899545 9 6 0 2.058761 0.128839 -0.034795 10 1 0 2.202612 -0.101959 -1.083248 11 1 0 2.865013 0.759894 0.314335 12 1 0 2.080696 -0.795122 0.525509 13 8 0 -0.507008 -1.043358 0.913190 14 1 0 -0.390633 -0.786936 1.837794 15 1 0 -0.408521 -1.597912 -0.525523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9585334 2.9423395 2.6574793 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3466488786 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.06D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000129 0.000027 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4322743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.199718758 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037551 -0.000011431 -0.000041230 2 8 0.000029585 -0.000020419 0.000030808 3 7 -0.000011465 0.000024252 0.000021250 4 1 -0.000002799 -0.000005961 0.000000315 5 6 0.000026335 0.000031717 0.000005457 6 1 -0.000009343 -0.000001569 -0.000001450 7 1 -0.000004549 -0.000005627 -0.000001731 8 1 0.000002857 -0.000001286 -0.000001667 9 6 0.000022866 0.000002948 0.000001987 10 1 -0.000008346 -0.000002825 -0.000003769 11 1 0.000003071 -0.000001284 -0.000001557 12 1 -0.000000364 0.000002315 -0.000002287 13 8 -0.003074768 -0.019750492 -0.044707225 14 1 0.000019303 -0.000011666 -0.000002167 15 1 0.003045168 0.019751329 0.044703268 ------------------------------------------------------------------- Cartesian Forces: Max 0.044707225 RMS 0.010323707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042244745 RMS 0.005642020 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 7 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.63D-07 DEPred=-3.51D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.49D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00397 0.00538 0.00787 0.01039 0.01659 Eigenvalues --- 0.02139 0.05749 0.05854 0.06371 0.07223 Eigenvalues --- 0.07669 0.11179 0.13088 0.14937 0.15723 Eigenvalues --- 0.15984 0.16025 0.16293 0.16696 0.17441 Eigenvalues --- 0.17972 0.19525 0.23992 0.27028 0.30266 Eigenvalues --- 0.33427 0.35565 0.35751 0.35781 0.35875 Eigenvalues --- 0.36028 0.36249 0.40341 0.40439 0.45313 Eigenvalues --- 0.47403 0.53980 0.553541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.54431401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02587 -0.01807 -0.00780 Iteration 1 RMS(Cart)= 0.00018736 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69078 0.00643 -0.00001 -0.00001 -0.00003 2.69075 R2 2.67789 -0.00001 0.00000 -0.00002 -0.00001 2.67788 R3 2.86023 -0.00003 0.00000 -0.00007 -0.00007 2.86015 R4 2.74610 0.00224 0.00003 0.00002 0.00004 2.74615 R5 1.87409 -0.00203 0.00001 0.00003 0.00004 1.87413 R6 1.89127 0.00001 0.00000 0.00001 0.00001 1.89129 R7 2.77604 0.00001 0.00000 0.00004 0.00004 2.77607 R8 2.04016 0.00001 0.00000 0.00001 0.00001 2.04016 R9 2.04559 0.00000 0.00000 0.00001 0.00001 2.04560 R10 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 R11 2.04686 -0.00001 0.00000 -0.00002 -0.00002 2.04684 R12 2.04419 0.00000 0.00000 0.00001 0.00001 2.04420 R13 2.04241 0.00000 0.00000 0.00001 0.00001 2.04242 R14 1.82649 0.00001 0.00000 0.00002 0.00002 1.82650 R15 2.91969 0.04224 0.00000 0.00000 0.00000 2.91969 A1 2.02406 -0.00134 0.00001 -0.00015 -0.00013 2.02392 A2 1.95883 -0.00189 0.00001 0.00005 0.00006 1.95889 A3 1.60986 0.00514 0.00000 0.00006 0.00005 1.60991 A4 1.96184 0.00181 0.00000 0.00006 0.00006 1.96190 A5 1.92486 -0.00159 -0.00001 0.00000 0.00000 1.92486 A6 1.95686 -0.00191 -0.00002 -0.00003 -0.00005 1.95682 A7 1.56482 0.01201 0.00001 -0.00005 -0.00006 1.56476 A8 1.99923 -0.00001 0.00001 0.00002 0.00002 1.99926 A9 2.03810 0.00001 0.00000 0.00005 0.00005 2.03815 A10 2.00060 0.00000 0.00001 0.00003 0.00003 2.00063 A11 1.89434 0.00001 0.00000 0.00005 0.00005 1.89439 A12 1.93105 0.00001 0.00000 0.00004 0.00004 1.93109 A13 1.91295 -0.00001 0.00001 0.00000 0.00000 1.91295 A14 1.91650 -0.00001 0.00000 -0.00004 -0.00004 1.91646 A15 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A16 1.91066 0.00000 0.00000 -0.00005 -0.00005 1.91061 A17 1.96503 -0.00001 0.00000 -0.00006 -0.00006 1.96497 A18 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A19 1.89618 0.00000 0.00000 0.00001 0.00001 1.89619 A20 1.91530 0.00000 0.00000 0.00003 0.00003 1.91533 A21 1.89331 0.00000 0.00000 0.00001 0.00001 1.89332 A22 1.89259 0.00000 0.00000 0.00001 0.00001 1.89260 A23 1.99193 -0.00002 -0.00001 -0.00012 -0.00013 1.99180 D1 1.97155 0.00034 -0.00001 0.00023 0.00022 1.97176 D2 -2.02386 -0.00019 0.00001 0.00023 0.00024 -2.02362 D3 -0.01622 -0.00033 -0.00001 0.00024 0.00022 -0.01599 D4 1.78084 -0.00231 0.00009 0.00021 0.00030 1.78114 D5 -0.62835 -0.00231 0.00007 0.00009 0.00016 -0.62819 D6 -0.50553 -0.00003 0.00006 0.00022 0.00028 -0.50524 D7 -2.91471 -0.00004 0.00004 0.00010 0.00014 -2.91457 D8 -2.70321 0.00235 0.00009 0.00021 0.00030 -2.70291 D9 1.17079 0.00235 0.00007 0.00009 0.00016 1.17095 D10 0.95162 0.00207 -0.00004 -0.00003 -0.00007 0.95156 D11 3.05556 0.00207 -0.00004 -0.00002 -0.00006 3.05549 D12 -1.11896 0.00207 -0.00004 -0.00005 -0.00009 -1.11906 D13 -3.01270 0.00007 -0.00001 -0.00013 -0.00015 -3.01285 D14 -0.90877 0.00007 -0.00002 -0.00013 -0.00014 -0.90891 D15 1.19990 0.00007 -0.00001 -0.00016 -0.00017 1.19972 D16 -0.83248 -0.00214 -0.00003 -0.00011 -0.00014 -0.83262 D17 1.27145 -0.00213 -0.00004 -0.00010 -0.00013 1.27132 D18 -2.90306 -0.00214 -0.00004 -0.00013 -0.00017 -2.90323 D19 2.94478 0.00017 -0.00006 -0.00093 -0.00098 2.94380 D20 0.87143 -0.00024 -0.00007 -0.00079 -0.00086 0.87057 D21 -1.32905 0.00004 -0.00005 -0.00085 -0.00090 -1.32996 D22 1.13726 0.00000 -0.00001 -0.00005 -0.00006 1.13720 D23 -3.01804 0.00000 -0.00001 -0.00005 -0.00006 -3.01810 D24 -0.96020 0.00000 -0.00002 -0.00003 -0.00005 -0.96024 D25 -1.27136 0.00000 -0.00003 -0.00017 -0.00020 -1.27156 D26 0.85652 0.00000 -0.00003 -0.00017 -0.00020 0.85632 D27 2.91437 0.00000 -0.00003 -0.00015 -0.00018 2.91418 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.013662D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0064 ! ! R2 R(1,3) 1.4171 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5136 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4532 -DE/DX = 0.0022 ! ! R5 R(2,15) 0.9917 -DE/DX = -0.002 ! ! R6 R(3,4) 1.0008 -DE/DX = 0.0 ! ! R7 R(3,9) 1.469 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0796 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0822 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0832 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0808 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9665 -DE/DX = 0.0 ! ! R15 R(13,15) 1.545 -DE/DX = 0.0422 ! ! A1 A(2,1,3) 115.97 -DE/DX = -0.0013 ! ! A2 A(2,1,5) 112.2327 -DE/DX = -0.0019 ! ! A3 A(2,1,13) 92.2383 -DE/DX = 0.0051 ! ! A4 A(3,1,5) 112.4052 -DE/DX = 0.0018 ! ! A5 A(3,1,13) 110.2866 -DE/DX = -0.0016 ! ! A6 A(5,1,13) 112.12 -DE/DX = -0.0019 ! ! A7 A(1,2,15) 89.6575 -DE/DX = 0.012 ! ! A8 A(1,3,4) 114.5476 -DE/DX = 0.0 ! ! A9 A(1,3,9) 116.7748 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.6259 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5377 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.6412 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.6038 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.8075 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.7456 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.4727 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5879 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.8662 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.6431 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.7385 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.4789 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.4376 -DE/DX = 0.0 ! ! A23 A(1,13,14) 114.1294 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 112.9613 -DE/DX = 0.0003 ! ! D2 D(5,1,2,15) -115.9584 -DE/DX = -0.0002 ! ! D3 D(13,1,2,15) -0.9293 -DE/DX = -0.0003 ! ! D4 D(2,1,3,4) 102.0344 -DE/DX = -0.0023 ! ! D5 D(2,1,3,9) -36.0018 -DE/DX = -0.0023 ! ! D6 D(5,1,3,4) -28.9646 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -167.0008 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) -154.8825 -DE/DX = 0.0023 ! ! D9 D(13,1,3,9) 67.0814 -DE/DX = 0.0023 ! ! D10 D(2,1,5,6) 54.5239 -DE/DX = 0.0021 ! ! D11 D(2,1,5,7) 175.0705 -DE/DX = 0.0021 ! ! D12 D(2,1,5,8) -64.1118 -DE/DX = 0.0021 ! ! D13 D(3,1,5,6) -172.6152 -DE/DX = 0.0001 ! ! D14 D(3,1,5,7) -52.0686 -DE/DX = 0.0001 ! ! D15 D(3,1,5,8) 68.749 -DE/DX = 0.0001 ! ! D16 D(13,1,5,6) -47.6976 -DE/DX = -0.0021 ! ! D17 D(13,1,5,7) 72.849 -DE/DX = -0.0021 ! ! D18 D(13,1,5,8) -166.3333 -DE/DX = -0.0021 ! ! D19 D(2,1,13,14) 168.7236 -DE/DX = 0.0002 ! ! D20 D(3,1,13,14) 49.9294 -DE/DX = -0.0002 ! ! D21 D(5,1,13,14) -76.1491 -DE/DX = 0.0 ! ! D22 D(1,3,9,10) 65.1603 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -172.9212 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -55.0151 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -72.8436 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 49.0749 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 166.9809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01785470 RMS(Int)= 0.00871687 Iteration 2 RMS(Cart)= 0.00013997 RMS(Int)= 0.00871555 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00871555 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00871555 Iteration 1 RMS(Cart)= 0.00248099 RMS(Int)= 0.00121266 Iteration 2 RMS(Cart)= 0.00034531 RMS(Int)= 0.00128334 Iteration 3 RMS(Cart)= 0.00004812 RMS(Int)= 0.00130365 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00130666 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00130708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385972 -0.028660 0.056482 2 8 0 -0.328983 0.906782 1.108044 3 7 0 0.773988 -0.817016 -0.146197 4 1 0 0.707294 -1.752439 0.203359 5 6 0 -1.643196 -0.870689 0.090326 6 1 0 -2.497530 -0.211127 0.115730 7 1 0 -1.698529 -1.509109 -0.782105 8 1 0 -1.647867 -1.480435 0.984376 9 6 0 2.068010 -0.164482 0.094154 10 1 0 2.208013 0.112096 1.131988 11 1 0 2.859855 -0.833126 -0.215793 12 1 0 2.120856 0.730755 -0.509083 13 8 0 -0.456601 1.038220 -0.919841 14 1 0 -0.336423 0.746270 -1.833367 15 1 0 -0.364908 1.611872 0.403273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408575 0.000000 3 N 1.417071 2.400238 0.000000 4 H 2.046513 2.993957 1.000826 0.000000 5 C 1.513529 2.433579 2.429321 2.512979 0.000000 6 H 2.120254 2.633819 3.337444 3.557276 1.079608 7 H 2.148898 3.359293 2.645130 2.611194 1.082487 8 H 2.135653 2.730120 2.753852 2.496149 1.082190 9 C 2.458027 2.814455 1.469035 2.094059 3.777803 10 H 2.811634 2.658655 2.133877 2.567294 4.108861 11 H 3.355100 3.866330 2.087090 2.377886 4.513601 12 H 2.679694 2.940713 2.083587 2.944823 4.134247 13 O 1.447905 2.036144 2.356857 3.225524 2.464219 14 H 2.043160 2.945797 2.554099 3.388384 2.832457 15 H 1.676919 0.997569 2.738339 3.536690 2.809816 6 7 8 9 10 6 H 0.000000 7 H 1.768974 0.000000 8 H 1.757161 1.767439 0.000000 9 C 4.565829 4.094224 4.041283 0.000000 10 H 4.824871 4.642535 4.174416 1.083142 0.000000 11 H 5.403551 4.642901 4.709456 1.081744 1.770552 12 H 4.754683 4.436128 4.617689 1.080803 1.755975 13 O 2.607425 2.837295 3.374726 2.974616 3.488249 14 H 3.063654 2.836763 3.823320 3.213426 3.958492 15 H 2.820298 3.595023 3.397944 3.028214 3.065987 11 12 13 14 15 11 H 0.000000 12 H 1.754384 0.000000 13 O 3.872532 2.628030 0.000000 14 H 3.915001 2.791449 0.966544 0.000000 15 H 4.093942 2.790660 1.445032 2.398466 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398598 0.058651 -0.028953 2 8 0 -0.354748 -0.812558 -1.134916 3 7 0 0.779641 0.801265 0.232519 4 1 0 0.741900 1.757625 -0.060066 5 6 0 -1.632425 0.935242 -0.023591 6 1 0 -2.503726 0.302038 -0.097338 7 1 0 -1.680530 1.520896 0.885515 8 1 0 -1.610722 1.597944 -0.878864 9 6 0 2.058405 0.129359 -0.034625 10 1 0 2.202674 -0.087545 -1.085975 11 1 0 2.864276 0.756091 0.323073 12 1 0 2.080513 -0.801897 0.513471 13 8 0 -0.508706 -1.063100 0.879881 14 1 0 -0.391090 -0.830440 1.810602 15 1 0 -0.417441 -1.557814 -0.474758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0012544 2.9710452 2.6545177 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.3365731185 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.05D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006583 -0.000193 0.000987 Ang= -0.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322813. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.188712166 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395281 -0.015599498 0.002521081 2 8 0.000526238 0.003507080 0.012360540 3 7 0.001159048 0.000675348 -0.001875930 4 1 -0.000125962 0.000117859 -0.000282380 5 6 -0.000908907 0.000520848 -0.001509246 6 1 -0.000254142 -0.000046762 0.000108964 7 1 -0.000226415 -0.000163085 0.000029631 8 1 0.000220913 0.000244212 0.000015424 9 6 -0.000150825 -0.000166677 0.000307752 10 1 0.000022713 0.000090446 -0.000032621 11 1 0.000013335 0.000029723 -0.000028576 12 1 0.000216201 0.000071656 0.000037528 13 8 -0.003810625 -0.024302135 -0.065540494 14 1 -0.000298776 0.002346870 -0.001631032 15 1 0.004012485 0.032674115 0.055519358 ------------------------------------------------------------------- Cartesian Forces: Max 0.065540494 RMS 0.014529297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058772216 RMS 0.008127882 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 8 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00397 0.00538 0.00787 0.01039 0.01659 Eigenvalues --- 0.02139 0.05740 0.05851 0.06355 0.07223 Eigenvalues --- 0.07669 0.11186 0.13104 0.14960 0.15723 Eigenvalues --- 0.15982 0.16027 0.16280 0.16683 0.17402 Eigenvalues --- 0.17975 0.19504 0.24017 0.27051 0.30263 Eigenvalues --- 0.33433 0.35564 0.35751 0.35781 0.35875 Eigenvalues --- 0.36027 0.36249 0.40345 0.40414 0.45307 Eigenvalues --- 0.47403 0.53708 0.553531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.85075329D-04 EMin= 3.97196570D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01529429 RMS(Int)= 0.00015685 Iteration 2 RMS(Cart)= 0.00017560 RMS(Int)= 0.00003910 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003910 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66182 0.01907 0.00000 0.03000 0.03005 2.69188 R2 2.67788 0.00074 0.00000 -0.00616 -0.00616 2.67172 R3 2.86015 0.00063 0.00000 -0.00334 -0.00334 2.85682 R4 2.73614 0.01004 0.00000 0.02942 0.02944 2.76559 R5 1.88513 0.00539 0.00000 0.01730 0.01728 1.90242 R6 1.89129 -0.00020 0.00000 -0.00041 -0.00041 1.89088 R7 2.77607 0.00015 0.00000 -0.00025 -0.00025 2.77582 R8 2.04016 0.00018 0.00000 -0.00020 -0.00020 2.03997 R9 2.04560 0.00008 0.00000 0.00034 0.00034 2.04595 R10 2.04504 -0.00013 0.00000 0.00011 0.00011 2.04515 R11 2.04684 -0.00001 0.00000 -0.00062 -0.00062 2.04622 R12 2.04420 0.00000 0.00000 0.00003 0.00003 2.04423 R13 2.04242 0.00005 0.00000 0.00007 0.00007 2.04249 R14 1.82650 0.00080 0.00000 0.00093 0.00093 1.82744 R15 2.73072 0.05877 0.00000 0.00000 0.00000 2.73071 A1 2.02987 -0.00125 0.00000 0.00167 0.00150 2.03137 A2 1.96750 -0.00198 0.00000 0.00402 0.00385 1.97135 A3 1.58682 0.00523 0.00000 -0.01108 -0.01104 1.57579 A4 1.95372 0.00295 0.00000 0.01515 0.01509 1.96882 A5 1.93201 -0.00257 0.00000 -0.00499 -0.00495 1.92706 A6 1.96545 -0.00254 0.00000 -0.01145 -0.01143 1.95403 A7 1.51128 0.01475 0.00000 -0.00179 -0.00168 1.50959 A8 1.99926 -0.00008 0.00000 0.00395 0.00389 2.00315 A9 2.03815 0.00009 0.00000 0.00339 0.00334 2.04149 A10 2.00063 -0.00004 0.00000 0.00417 0.00412 2.00475 A11 1.89439 0.00029 0.00000 0.00032 0.00032 1.89471 A12 1.93109 0.00046 0.00000 0.00165 0.00165 1.93274 A13 1.91295 -0.00058 0.00000 -0.00132 -0.00132 1.91163 A14 1.91646 -0.00021 0.00000 0.00010 0.00010 1.91656 A15 1.89797 0.00000 0.00000 -0.00024 -0.00024 1.89773 A16 1.91061 0.00004 0.00000 -0.00054 -0.00054 1.91007 A17 1.96497 0.00004 0.00000 -0.00102 -0.00102 1.96395 A18 1.90007 -0.00003 0.00000 -0.00108 -0.00108 1.89899 A19 1.89619 0.00030 0.00000 0.00098 0.00098 1.89717 A20 1.91533 -0.00001 0.00000 0.00131 0.00131 1.91664 A21 1.89332 -0.00017 0.00000 -0.00017 -0.00017 1.89315 A22 1.89260 -0.00014 0.00000 0.00002 0.00002 1.89262 A23 1.99180 0.00504 0.00000 0.02117 0.02117 2.01297 D1 1.97022 -0.00061 0.00000 -0.01106 -0.01102 1.95920 D2 -2.02274 0.00053 0.00000 0.01730 0.01727 -2.00547 D3 -0.01450 -0.00025 0.00000 0.00030 0.00028 -0.01422 D4 1.79156 -0.00163 0.00000 0.05153 0.05153 1.84309 D5 -0.61777 -0.00156 0.00000 0.03534 0.03534 -0.58243 D6 -0.50508 -0.00048 0.00000 0.02852 0.02851 -0.47657 D7 -2.91440 -0.00041 0.00000 0.01233 0.01231 -2.90210 D8 -2.71350 0.00262 0.00000 0.03594 0.03596 -2.67753 D9 1.16036 0.00269 0.00000 0.01975 0.01977 1.18013 D10 0.94230 0.00148 0.00000 -0.01888 -0.01890 0.92340 D11 3.04623 0.00169 0.00000 -0.01754 -0.01756 3.02868 D12 -1.12832 0.00165 0.00000 -0.01802 -0.01804 -1.14635 D13 -3.01318 0.00062 0.00000 0.00183 0.00188 -3.01130 D14 -0.90924 0.00083 0.00000 0.00317 0.00322 -0.90602 D15 1.19939 0.00079 0.00000 0.00269 0.00274 1.20213 D16 -0.82303 -0.00248 0.00000 -0.00183 -0.00186 -0.82489 D17 1.28091 -0.00227 0.00000 -0.00049 -0.00052 1.28039 D18 -2.89364 -0.00231 0.00000 -0.00097 -0.00100 -2.89464 D19 2.94292 0.00026 0.00000 -0.00754 -0.00758 2.93534 D20 0.87169 -0.00009 0.00000 -0.00338 -0.00336 0.86833 D21 -1.33020 -0.00002 0.00000 -0.01073 -0.01071 -1.34091 D22 1.13720 -0.00005 0.00000 -0.00355 -0.00354 1.13366 D23 -3.01810 -0.00006 0.00000 -0.00332 -0.00331 -3.02142 D24 -0.96024 -0.00007 0.00000 -0.00335 -0.00334 -0.96359 D25 -1.27156 0.00003 0.00000 -0.01965 -0.01966 -1.29122 D26 0.85632 0.00002 0.00000 -0.01943 -0.01943 0.83689 D27 2.91418 0.00001 0.00000 -0.01946 -0.01946 2.89472 Item Value Threshold Converged? Maximum Force 0.010028 0.000450 NO RMS Force 0.002094 0.000300 NO Maximum Displacement 0.059663 0.001800 NO RMS Displacement 0.015305 0.001200 NO Predicted change in Energy=-5.018417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383421 -0.040868 0.059634 2 8 0 -0.321639 0.921796 1.107776 3 7 0 0.779290 -0.817523 -0.149588 4 1 0 0.715401 -1.762961 0.171786 5 6 0 -1.645000 -0.872995 0.097137 6 1 0 -2.494644 -0.207736 0.126558 7 1 0 -1.709052 -1.511660 -0.774744 8 1 0 -1.649810 -1.482645 0.991322 9 6 0 2.070722 -0.165045 0.103676 10 1 0 2.204682 0.099472 1.145104 11 1 0 2.864556 -0.829107 -0.211045 12 1 0 2.125033 0.737463 -0.488561 13 8 0 -0.465294 1.032755 -0.931536 14 1 0 -0.346764 0.757142 -1.850857 15 1 0 -0.366054 1.620826 0.384685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424479 0.000000 3 N 1.413811 2.412103 0.000000 4 H 2.045872 3.026459 1.000608 0.000000 5 C 1.511762 2.448255 2.437444 2.523709 0.000000 6 H 2.118864 2.638291 3.341667 3.567234 1.079504 7 H 2.148653 3.374982 2.657911 2.614774 1.082668 8 H 2.133190 2.749352 2.764884 2.518817 1.082248 9 C 2.457677 2.812976 1.468900 2.096395 3.782569 10 H 2.810020 2.657049 2.132803 2.575648 4.106578 11 H 3.353199 3.867401 2.086204 2.374345 4.520288 12 H 2.683032 2.927196 2.084204 2.945376 4.141228 13 O 1.463485 2.047374 2.363041 3.229147 2.466122 14 H 2.070783 2.963317 2.577185 3.401500 2.852621 15 H 1.693277 1.006715 2.746417 3.558776 2.817363 6 7 8 9 10 6 H 0.000000 7 H 1.769101 0.000000 8 H 1.756973 1.767297 0.000000 9 C 4.565623 4.107516 4.045534 0.000000 10 H 4.818244 4.647458 4.169394 1.082814 0.000000 11 H 5.405655 4.658490 4.717234 1.081757 1.771110 12 H 4.755332 4.454285 4.622593 1.080839 1.755630 13 O 2.603198 2.836470 3.380487 2.989610 3.508878 14 H 3.074825 2.856800 3.846108 3.242663 3.989760 15 H 2.818007 3.600054 3.412853 3.034168 3.082440 11 12 13 14 15 11 H 0.000000 12 H 1.754437 0.000000 13 O 3.882465 2.644470 0.000000 14 H 3.939257 2.822413 0.967038 0.000000 15 H 4.098036 2.783595 1.445031 2.396658 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396251 0.071254 -0.033233 2 8 0 -0.344981 -0.828864 -1.136093 3 7 0 0.784219 0.800436 0.238144 4 1 0 0.751659 1.764729 -0.026989 5 6 0 -1.633460 0.939996 -0.038409 6 1 0 -2.500720 0.302309 -0.119324 7 1 0 -1.693271 1.527347 0.869122 8 1 0 -1.607406 1.601541 -0.894528 9 6 0 2.060784 0.127358 -0.035745 10 1 0 2.203511 -0.078601 -1.089167 11 1 0 2.867793 0.748513 0.329087 12 1 0 2.080755 -0.809903 0.502174 13 8 0 -0.523359 -1.056526 0.890750 14 1 0 -0.411516 -0.839490 1.826458 15 1 0 -0.420061 -1.568025 -0.456771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9591781 2.9556951 2.6425660 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.4627071446 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.06D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002729 0.002284 0.000946 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322728. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.189220517 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484910 -0.000152691 0.000837376 2 8 -0.000201638 -0.000548168 0.000243663 3 7 0.000024759 -0.000022507 -0.000065460 4 1 -0.000001097 0.000073723 -0.000147030 5 6 -0.000290280 -0.000233354 -0.000011040 6 1 0.000046518 0.000009295 0.000015096 7 1 0.000027702 0.000061714 0.000033063 8 1 -0.000033818 0.000003347 0.000027760 9 6 -0.000212174 -0.000112726 -0.000054216 10 1 0.000093943 0.000060010 0.000040394 11 1 0.000007879 0.000037618 0.000040526 12 1 0.000036319 -0.000024365 0.000039683 13 8 -0.004220687 -0.025426049 -0.057621102 14 1 -0.000103577 0.000218897 -0.000006944 15 1 0.004341241 0.026055257 0.056628232 ------------------------------------------------------------------- Cartesian Forces: Max 0.057621102 RMS 0.013241895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054038336 RMS 0.007219941 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 8 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.08D-04 DEPred=-5.02D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3536D-01 Trust test= 1.01D+00 RLast= 1.12D-01 DXMaxT set to 3.35D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00537 0.00786 0.01035 0.01641 Eigenvalues --- 0.02140 0.05698 0.05850 0.06302 0.07231 Eigenvalues --- 0.07670 0.11304 0.13234 0.15079 0.15701 Eigenvalues --- 0.15982 0.16027 0.16317 0.16699 0.17402 Eigenvalues --- 0.17994 0.19336 0.24027 0.27038 0.30627 Eigenvalues --- 0.33293 0.35565 0.35752 0.35764 0.35875 Eigenvalues --- 0.36034 0.36256 0.39913 0.40555 0.45180 Eigenvalues --- 0.47362 0.53167 0.553651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.49190989D-06 EMin= 3.96711480D-03 Quartic linear search produced a step of 0.04459. Iteration 1 RMS(Cart)= 0.00334068 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69188 0.00802 0.00134 -0.00212 -0.00077 2.69110 R2 2.67172 -0.00003 -0.00027 -0.00068 -0.00095 2.67076 R3 2.85682 0.00030 -0.00015 0.00101 0.00086 2.85768 R4 2.76559 0.00337 0.00131 0.00129 0.00260 2.76819 R5 1.90242 -0.00253 0.00077 0.00075 0.00152 1.90394 R6 1.89088 -0.00012 -0.00002 -0.00044 -0.00046 1.89042 R7 2.77582 -0.00007 -0.00001 -0.00074 -0.00076 2.77506 R8 2.03997 -0.00003 -0.00001 -0.00007 -0.00007 2.03989 R9 2.04595 -0.00006 0.00002 -0.00015 -0.00014 2.04581 R10 2.04515 0.00002 0.00000 0.00004 0.00004 2.04520 R11 2.04622 0.00007 -0.00003 0.00024 0.00021 2.04643 R12 2.04423 -0.00003 0.00000 -0.00003 -0.00003 2.04420 R13 2.04249 -0.00004 0.00000 -0.00001 -0.00001 2.04248 R14 1.82744 -0.00007 0.00004 -0.00020 -0.00016 1.82728 R15 2.73071 0.05404 0.00000 0.00000 0.00000 2.73071 A1 2.03137 -0.00152 0.00007 0.00082 0.00088 2.03225 A2 1.97135 -0.00252 0.00017 -0.00031 -0.00014 1.97120 A3 1.57579 0.00659 -0.00049 0.00017 -0.00032 1.57547 A4 1.96882 0.00233 0.00067 -0.00007 0.00060 1.96941 A5 1.92706 -0.00208 -0.00022 -0.00012 -0.00034 1.92672 A6 1.95403 -0.00248 -0.00051 -0.00051 -0.00102 1.95301 A7 1.50959 0.01538 -0.00008 0.00078 0.00071 1.51030 A8 2.00315 0.00003 0.00017 0.00131 0.00148 2.00463 A9 2.04149 -0.00002 0.00015 0.00074 0.00089 2.04238 A10 2.00475 0.00000 0.00018 0.00126 0.00143 2.00618 A11 1.89471 -0.00006 0.00001 -0.00049 -0.00048 1.89423 A12 1.93274 -0.00004 0.00007 -0.00025 -0.00017 1.93257 A13 1.91163 0.00005 -0.00006 0.00039 0.00033 1.91196 A14 1.91656 0.00004 0.00000 0.00003 0.00003 1.91660 A15 1.89773 -0.00001 -0.00001 0.00002 0.00001 1.89774 A16 1.91007 0.00002 -0.00002 0.00030 0.00028 1.91035 A17 1.96395 0.00012 -0.00005 0.00075 0.00071 1.96466 A18 1.89899 0.00003 -0.00005 0.00036 0.00031 1.89930 A19 1.89717 0.00003 0.00004 0.00032 0.00036 1.89753 A20 1.91664 -0.00008 0.00006 -0.00065 -0.00059 1.91605 A21 1.89315 -0.00008 -0.00001 -0.00047 -0.00048 1.89268 A22 1.89262 -0.00003 0.00000 -0.00034 -0.00034 1.89228 A23 2.01297 0.00041 0.00094 0.00088 0.00182 2.01479 D1 1.95920 0.00041 -0.00049 -0.00151 -0.00200 1.95720 D2 -2.00547 -0.00031 0.00077 -0.00110 -0.00033 -2.00580 D3 -0.01422 -0.00046 0.00001 -0.00164 -0.00163 -0.01584 D4 1.84309 -0.00295 0.00230 0.00877 0.01107 1.85417 D5 -0.58243 -0.00295 0.00158 0.00395 0.00552 -0.57691 D6 -0.47657 -0.00003 0.00127 0.00847 0.00974 -0.46683 D7 -2.90210 -0.00003 0.00055 0.00365 0.00419 -2.89790 D8 -2.67753 0.00313 0.00160 0.00930 0.01091 -2.66663 D9 1.18013 0.00312 0.00088 0.00448 0.00536 1.18549 D10 0.92340 0.00261 -0.00084 -0.00108 -0.00193 0.92147 D11 3.02868 0.00259 -0.00078 -0.00151 -0.00230 3.02638 D12 -1.14635 0.00262 -0.00080 -0.00104 -0.00185 -1.14820 D13 -3.01130 0.00017 0.00008 -0.00025 -0.00016 -3.01147 D14 -0.90602 0.00015 0.00014 -0.00068 -0.00054 -0.90656 D15 1.20213 0.00018 0.00012 -0.00021 -0.00008 1.20205 D16 -0.82489 -0.00277 -0.00008 -0.00088 -0.00096 -0.82586 D17 1.28039 -0.00279 -0.00002 -0.00131 -0.00134 1.27905 D18 -2.89464 -0.00276 -0.00004 -0.00084 -0.00089 -2.89553 D19 2.93534 0.00037 -0.00034 0.00097 0.00063 2.93598 D20 0.86833 -0.00035 -0.00015 0.00003 -0.00012 0.86821 D21 -1.34091 0.00009 -0.00048 0.00061 0.00014 -1.34077 D22 1.13366 0.00000 -0.00016 -0.00115 -0.00131 1.13235 D23 -3.02142 0.00000 -0.00015 -0.00123 -0.00138 -3.02279 D24 -0.96359 0.00000 -0.00015 -0.00126 -0.00141 -0.96499 D25 -1.29122 -0.00002 -0.00088 -0.00600 -0.00688 -1.29810 D26 0.83689 -0.00001 -0.00087 -0.00608 -0.00694 0.82994 D27 2.89472 -0.00002 -0.00087 -0.00611 -0.00698 2.88775 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.017098 0.001800 NO RMS Displacement 0.003342 0.001200 NO Predicted change in Energy=-3.986298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382969 -0.040715 0.059659 2 8 0 -0.321485 0.923532 1.105805 3 7 0 0.779750 -0.816181 -0.150515 4 1 0 0.715329 -1.764049 0.162738 5 6 0 -1.644682 -0.873389 0.098903 6 1 0 -2.494098 -0.207943 0.129219 7 1 0 -1.709669 -1.511871 -0.772952 8 1 0 -1.648595 -1.482940 0.993187 9 6 0 2.070997 -0.165507 0.105991 10 1 0 2.204284 0.097088 1.148107 11 1 0 2.864964 -0.829399 -0.208703 12 1 0 2.127390 0.738177 -0.484245 13 8 0 -0.467278 1.032441 -0.933846 14 1 0 -0.350038 0.757321 -1.853391 15 1 0 -0.365895 1.622350 0.381389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424069 0.000000 3 N 1.413306 2.411982 0.000000 4 H 2.046158 3.031081 1.000366 0.000000 5 C 1.512219 2.448188 2.437899 2.523292 0.000000 6 H 2.118885 2.637082 3.341599 3.566933 1.079465 7 H 2.148878 3.374606 2.658687 2.611460 1.082596 8 H 2.133846 2.750456 2.765769 2.521270 1.082272 9 C 2.457574 2.812402 1.468500 2.096758 3.782515 10 H 2.810264 2.657877 2.133021 2.579102 4.105751 11 H 3.353074 3.867060 2.086068 2.373283 4.520338 12 H 2.684102 2.925680 2.084115 2.945104 4.143154 13 O 1.464863 2.047753 2.363491 3.228221 2.466787 14 H 2.073090 2.963997 2.579169 3.399572 2.854255 15 H 1.693985 1.007520 2.746244 3.561538 2.818476 6 7 8 9 10 6 H 0.000000 7 H 1.769030 0.000000 8 H 1.756967 1.767432 0.000000 9 C 4.565352 4.108367 4.044516 0.000000 10 H 4.817257 4.647391 4.167153 1.082925 0.000000 11 H 5.405547 4.659551 4.716341 1.081743 1.770821 12 H 4.757061 4.457475 4.623227 1.080834 1.755415 13 O 2.603202 2.836009 3.381732 2.993189 3.513781 14 H 3.075625 2.857477 3.848120 3.248415 3.996180 15 H 2.818299 3.600218 3.415031 3.034917 3.085466 11 12 13 14 15 11 H 0.000000 12 H 1.754204 0.000000 13 O 3.885372 2.649723 0.000000 14 H 3.944479 2.830649 0.966953 0.000000 15 H 4.098503 2.783443 1.445031 2.396407 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395620 0.071701 -0.033758 2 8 0 -0.344383 -0.828387 -1.136114 3 7 0 0.785049 0.798449 0.240639 4 1 0 0.752731 1.765127 -0.014743 5 6 0 -1.632357 0.941899 -0.040290 6 1 0 -2.499720 0.304761 -0.123842 7 1 0 -1.693489 1.527694 0.868072 8 1 0 -1.604270 1.604668 -0.895427 9 6 0 2.061330 0.126990 -0.036384 10 1 0 2.204197 -0.075407 -1.090590 11 1 0 2.868560 0.746875 0.330072 12 1 0 2.082332 -0.812249 0.498023 13 8 0 -0.526680 -1.057068 0.890649 14 1 0 -0.416787 -0.842059 1.826968 15 1 0 -0.420513 -1.568449 -0.456694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9570654 2.9544653 2.6415346 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.4206687724 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000404 0.000391 0.000402 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4322728. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.189224934 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026702 0.000089670 0.000130520 2 8 0.000028399 -0.000154104 -0.000008957 3 7 0.000019942 -0.000043304 0.000063891 4 1 0.000001163 -0.000031095 -0.000025960 5 6 -0.000066731 -0.000083332 -0.000005107 6 1 0.000029855 0.000008967 -0.000002938 7 1 0.000001243 0.000003528 0.000000973 8 1 0.000008632 0.000015272 0.000007194 9 6 0.000001829 0.000018974 -0.000011828 10 1 -0.000001349 -0.000002170 0.000002610 11 1 -0.000007122 -0.000005714 0.000005063 12 1 0.000005728 -0.000000640 0.000000899 13 8 -0.004344682 -0.025417134 -0.056884344 14 1 -0.000035943 0.000037180 0.000017606 15 1 0.004332336 0.025563904 0.056710379 ------------------------------------------------------------------- Cartesian Forces: Max 0.056884344 RMS 0.013156460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053786386 RMS 0.007184260 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 8 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.42D-06 DEPred=-3.99D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.6400D-01 7.4197D-02 Trust test= 1.11D+00 RLast= 2.47D-02 DXMaxT set to 3.35D-01 ITU= 1 1 0 Eigenvalues --- 0.00390 0.00522 0.00791 0.00989 0.01640 Eigenvalues --- 0.02215 0.05735 0.05853 0.06330 0.07222 Eigenvalues --- 0.07667 0.11489 0.13244 0.14973 0.15515 Eigenvalues --- 0.15969 0.16044 0.16469 0.16714 0.17367 Eigenvalues --- 0.18014 0.19224 0.24022 0.27200 0.30461 Eigenvalues --- 0.33207 0.35563 0.35587 0.35753 0.35875 Eigenvalues --- 0.36033 0.36225 0.37613 0.40444 0.44996 Eigenvalues --- 0.47444 0.52820 0.553611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.06232278D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17358 -0.17358 Iteration 1 RMS(Cart)= 0.00107525 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000261 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69110 0.00805 -0.00013 -0.00020 -0.00034 2.69076 R2 2.67076 0.00005 -0.00017 -0.00005 -0.00021 2.67055 R3 2.85768 0.00005 0.00015 0.00014 0.00029 2.85797 R4 2.76819 0.00289 0.00045 0.00015 0.00060 2.76879 R5 1.90394 -0.00310 0.00026 0.00007 0.00034 1.90428 R6 1.89042 0.00002 -0.00008 0.00003 -0.00004 1.89037 R7 2.77506 0.00000 -0.00013 -0.00002 -0.00015 2.77491 R8 2.03989 -0.00002 -0.00001 -0.00004 -0.00005 2.03984 R9 2.04581 0.00000 -0.00002 0.00003 0.00000 2.04581 R10 2.04520 0.00000 0.00001 -0.00002 -0.00001 2.04518 R11 2.04643 0.00000 0.00004 -0.00002 0.00002 2.04645 R12 2.04420 0.00000 0.00000 0.00001 0.00001 2.04421 R13 2.04248 0.00000 0.00000 0.00002 0.00002 2.04250 R14 1.82728 -0.00003 -0.00003 -0.00005 -0.00007 1.82720 R15 2.73071 0.05379 0.00000 0.00000 0.00000 2.73071 A1 2.03225 -0.00166 0.00015 -0.00020 -0.00005 2.03220 A2 1.97120 -0.00238 -0.00002 0.00005 0.00003 1.97123 A3 1.57547 0.00656 -0.00006 -0.00006 -0.00012 1.57535 A4 1.96941 0.00228 0.00010 -0.00015 -0.00005 1.96936 A5 1.92672 -0.00200 -0.00006 0.00048 0.00042 1.92714 A6 1.95301 -0.00247 -0.00018 -0.00005 -0.00023 1.95278 A7 1.51030 0.01521 0.00012 0.00024 0.00035 1.51065 A8 2.00463 0.00001 0.00026 0.00033 0.00058 2.00521 A9 2.04238 -0.00001 0.00015 0.00021 0.00036 2.04274 A10 2.00618 0.00000 0.00025 0.00036 0.00061 2.00680 A11 1.89423 -0.00004 -0.00008 -0.00021 -0.00029 1.89393 A12 1.93257 0.00001 -0.00003 0.00018 0.00015 1.93272 A13 1.91196 -0.00002 0.00006 -0.00020 -0.00015 1.91181 A14 1.91660 0.00001 0.00001 0.00003 0.00004 1.91663 A15 1.89774 0.00002 0.00000 0.00007 0.00007 1.89781 A16 1.91035 0.00001 0.00005 0.00013 0.00018 1.91053 A17 1.96466 0.00000 0.00012 -0.00017 -0.00004 1.96461 A18 1.89930 -0.00001 0.00005 -0.00006 0.00000 1.89930 A19 1.89753 0.00001 0.00006 0.00014 0.00020 1.89774 A20 1.91605 0.00000 -0.00010 0.00000 -0.00010 1.91594 A21 1.89268 0.00000 -0.00008 0.00004 -0.00004 1.89264 A22 1.89228 0.00000 -0.00006 0.00005 -0.00001 1.89227 A23 2.01479 0.00006 0.00032 0.00023 0.00054 2.01534 D1 1.95720 0.00051 -0.00035 0.00203 0.00169 1.95889 D2 -2.00580 -0.00028 -0.00006 0.00164 0.00158 -2.00421 D3 -0.01584 -0.00041 -0.00028 0.00157 0.00128 -0.01456 D4 1.85417 -0.00296 0.00192 0.00118 0.00311 1.85727 D5 -0.57691 -0.00297 0.00096 -0.00015 0.00081 -0.57609 D6 -0.46683 -0.00006 0.00169 0.00148 0.00317 -0.46366 D7 -2.89790 -0.00006 0.00073 0.00015 0.00088 -2.89703 D8 -2.66663 0.00305 0.00189 0.00129 0.00318 -2.66345 D9 1.18549 0.00305 0.00093 -0.00004 0.00089 1.18637 D10 0.92147 0.00266 -0.00033 0.00055 0.00021 0.92168 D11 3.02638 0.00265 -0.00040 0.00057 0.00016 3.02654 D12 -1.14820 0.00266 -0.00032 0.00071 0.00038 -1.14782 D13 -3.01147 0.00010 -0.00003 0.00014 0.00011 -3.01135 D14 -0.90656 0.00010 -0.00009 0.00016 0.00007 -0.90649 D15 1.20205 0.00011 -0.00001 0.00030 0.00028 1.20233 D16 -0.82586 -0.00275 -0.00017 0.00062 0.00046 -0.82540 D17 1.27905 -0.00276 -0.00023 0.00064 0.00041 1.27946 D18 -2.89553 -0.00275 -0.00015 0.00078 0.00063 -2.89490 D19 2.93598 0.00026 0.00011 0.00115 0.00126 2.93723 D20 0.86821 -0.00032 -0.00002 0.00130 0.00128 0.86949 D21 -1.34077 0.00010 0.00002 0.00117 0.00119 -1.33958 D22 1.13235 0.00001 -0.00023 0.00012 -0.00011 1.13224 D23 -3.02279 0.00000 -0.00024 -0.00003 -0.00027 -3.02307 D24 -0.96499 0.00000 -0.00024 0.00007 -0.00017 -0.96516 D25 -1.29810 0.00000 -0.00119 -0.00120 -0.00239 -1.30049 D26 0.82994 -0.00001 -0.00121 -0.00135 -0.00256 0.82739 D27 2.88775 -0.00001 -0.00121 -0.00124 -0.00246 2.88529 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004525 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-3.841408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382688 -0.040520 0.059529 2 8 0 -0.321162 0.923905 1.105262 3 7 0 0.779996 -0.815878 -0.150478 4 1 0 0.715267 -1.764500 0.160343 5 6 0 -1.644397 -0.873461 0.099195 6 1 0 -2.493700 -0.207903 0.129242 7 1 0 -1.709483 -1.512364 -0.772345 8 1 0 -1.648119 -1.482423 0.993872 9 6 0 2.071346 -0.165811 0.106603 10 1 0 2.204366 0.096420 1.148854 11 1 0 2.865159 -0.829992 -0.207882 12 1 0 2.128497 0.738036 -0.483331 13 8 0 -0.467768 1.032694 -0.934316 14 1 0 -0.351933 0.757824 -1.854072 15 1 0 -0.367377 1.622887 0.380869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423889 0.000000 3 N 1.413195 2.411696 0.000000 4 H 2.046406 3.032257 1.000342 0.000000 5 C 1.512373 2.448192 2.437895 2.523034 0.000000 6 H 2.118784 2.636954 3.341401 3.566711 1.079438 7 H 2.149122 3.374648 2.658818 2.610151 1.082597 8 H 2.133869 2.750206 2.765784 2.521890 1.082264 9 C 2.457681 2.812276 1.468421 2.097056 3.782534 10 H 2.810380 2.657993 2.132929 2.580232 4.105537 11 H 3.353101 3.866929 2.086000 2.372958 4.520208 12 H 2.684566 2.925578 2.084201 2.945203 4.143789 13 O 1.465180 2.047732 2.364009 3.228335 2.466988 14 H 2.073684 2.964151 2.580704 3.399839 2.854261 15 H 1.694230 1.007699 2.747066 3.563024 2.818132 6 7 8 9 10 6 H 0.000000 7 H 1.769032 0.000000 8 H 1.756984 1.767536 0.000000 9 C 4.565295 4.108578 4.044147 0.000000 10 H 4.817058 4.647301 4.166342 1.082935 0.000000 11 H 5.405369 4.659570 4.715883 1.081747 1.770768 12 H 4.757599 4.458466 4.623353 1.080845 1.755407 13 O 2.602813 2.836444 3.381856 2.994499 3.515183 14 H 3.074627 2.857767 3.848323 3.251096 3.998711 15 H 2.817154 3.600132 3.414531 3.036780 3.087680 11 12 13 14 15 11 H 0.000000 12 H 1.754210 0.000000 13 O 3.886606 2.651566 0.000000 14 H 3.947250 2.834053 0.966915 0.000000 15 H 4.100309 2.785533 1.445032 2.396568 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395398 0.071792 -0.033786 2 8 0 -0.344142 -0.827911 -1.136223 3 7 0 0.785457 0.797780 0.241244 4 1 0 0.753319 1.765226 -0.011143 5 6 0 -1.631736 0.942823 -0.040664 6 1 0 -2.499242 0.305976 -0.124604 7 1 0 -1.693006 1.528583 0.867712 8 1 0 -1.602888 1.605485 -0.895849 9 6 0 2.061671 0.126559 -0.036249 10 1 0 2.204559 -0.074936 -1.090635 11 1 0 2.868903 0.746196 0.330635 12 1 0 2.082841 -0.813152 0.497344 13 8 0 -0.528042 -1.057488 0.890273 14 1 0 -0.419791 -0.843266 1.826923 15 1 0 -0.422636 -1.568424 -0.457300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9564167 2.9541132 2.6410242 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.4068448990 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000163 0.000222 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4322700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.189225288 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035218 0.000044193 -0.000008684 2 8 -0.000044440 -0.000007398 -0.000005230 3 7 0.000001666 -0.000008976 0.000009513 4 1 0.000002763 -0.000000527 -0.000003074 5 6 0.000002226 -0.000003742 0.000000709 6 1 -0.000007934 -0.000001257 -0.000001631 7 1 0.000005027 0.000003714 0.000003882 8 1 0.000002832 0.000005889 0.000000478 9 6 0.000010470 0.000013144 0.000015049 10 1 -0.000001853 -0.000001522 -0.000002043 11 1 -0.000006778 -0.000004870 -0.000001960 12 1 -0.000012291 -0.000006117 -0.000003931 13 8 -0.004350934 -0.025447858 -0.056739567 14 1 -0.000013758 -0.000002677 0.000000690 15 1 0.004377786 0.025418003 0.056735799 ------------------------------------------------------------------- Cartesian Forces: Max 0.056739567 RMS 0.013140354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053744077 RMS 0.007178376 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 8 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.54D-07 DEPred=-3.84D-07 R= 9.21D-01 Trust test= 9.21D-01 RLast= 8.10D-03 DXMaxT set to 3.35D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00391 0.00486 0.00804 0.00908 0.01635 Eigenvalues --- 0.02685 0.05732 0.05852 0.06320 0.07235 Eigenvalues --- 0.07670 0.11311 0.13171 0.14810 0.15368 Eigenvalues --- 0.15969 0.16039 0.16614 0.16764 0.17257 Eigenvalues --- 0.17892 0.19844 0.24169 0.27254 0.30330 Eigenvalues --- 0.32923 0.35207 0.35583 0.35763 0.35872 Eigenvalues --- 0.35973 0.36310 0.36627 0.40407 0.45201 Eigenvalues --- 0.47401 0.53975 0.553031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.05946005D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74939 0.32681 -0.07620 Iteration 1 RMS(Cart)= 0.00026535 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69076 0.00811 0.00003 -0.00008 -0.00006 2.69070 R2 2.67055 0.00000 -0.00002 -0.00001 -0.00003 2.67052 R3 2.85797 0.00000 -0.00001 0.00004 0.00003 2.85800 R4 2.76879 0.00278 0.00005 -0.00002 0.00002 2.76881 R5 1.90428 -0.00325 0.00003 -0.00005 -0.00002 1.90426 R6 1.89037 0.00000 -0.00002 0.00001 -0.00001 1.89036 R7 2.77491 -0.00001 -0.00002 -0.00002 -0.00004 2.77487 R8 2.03984 0.00001 0.00001 0.00000 0.00001 2.03985 R9 2.04581 -0.00001 -0.00001 0.00000 -0.00001 2.04580 R10 2.04518 0.00000 0.00001 -0.00002 -0.00001 2.04517 R11 2.04645 0.00000 0.00001 -0.00001 0.00001 2.04646 R12 2.04421 0.00000 0.00000 0.00000 0.00000 2.04420 R13 2.04250 0.00000 -0.00001 0.00000 0.00000 2.04250 R14 1.82720 0.00000 0.00001 -0.00001 0.00000 1.82720 R15 2.73071 0.05374 0.00000 0.00000 0.00000 2.73071 A1 2.03220 -0.00168 0.00008 -0.00009 -0.00001 2.03219 A2 1.97123 -0.00238 -0.00002 -0.00004 -0.00006 1.97117 A3 1.57535 0.00658 0.00001 0.00004 0.00004 1.57539 A4 1.96936 0.00231 0.00006 -0.00009 -0.00003 1.96933 A5 1.92714 -0.00201 -0.00013 0.00019 0.00006 1.92721 A6 1.95278 -0.00249 -0.00002 0.00003 0.00001 1.95279 A7 1.51065 0.01512 -0.00003 -0.00001 -0.00005 1.51059 A8 2.00521 0.00001 -0.00003 0.00011 0.00007 2.00528 A9 2.04274 -0.00002 -0.00002 0.00002 0.00000 2.04274 A10 2.00680 0.00001 -0.00004 0.00011 0.00006 2.00686 A11 1.89393 0.00001 0.00004 -0.00002 0.00002 1.89396 A12 1.93272 -0.00001 -0.00005 0.00007 0.00002 1.93274 A13 1.91181 -0.00001 0.00006 -0.00015 -0.00009 1.91172 A14 1.91663 0.00000 -0.00001 0.00003 0.00002 1.91665 A15 1.89781 0.00000 -0.00002 0.00002 0.00000 1.89781 A16 1.91053 0.00001 -0.00002 0.00005 0.00002 1.91055 A17 1.96461 0.00000 0.00006 -0.00005 0.00001 1.96463 A18 1.89930 -0.00001 0.00002 -0.00005 -0.00003 1.89927 A19 1.89774 -0.00002 -0.00002 -0.00004 -0.00006 1.89768 A20 1.91594 0.00001 -0.00002 0.00003 0.00001 1.91595 A21 1.89264 0.00001 -0.00003 0.00007 0.00004 1.89268 A22 1.89227 0.00001 -0.00002 0.00004 0.00002 1.89229 A23 2.01534 0.00000 0.00000 0.00005 0.00005 2.01539 D1 1.95889 0.00045 -0.00057 -0.00019 -0.00077 1.95812 D2 -2.00421 -0.00032 -0.00042 -0.00046 -0.00088 -2.00510 D3 -0.01456 -0.00047 -0.00045 -0.00041 -0.00086 -0.01542 D4 1.85727 -0.00297 0.00007 0.00002 0.00008 1.85736 D5 -0.57609 -0.00297 0.00022 -0.00034 -0.00012 -0.57621 D6 -0.46366 -0.00008 -0.00005 0.00027 0.00022 -0.46345 D7 -2.89703 -0.00007 0.00010 -0.00008 0.00001 -2.89701 D8 -2.66345 0.00305 0.00003 0.00014 0.00017 -2.66328 D9 1.18637 0.00305 0.00019 -0.00021 -0.00003 1.18634 D10 0.92168 0.00266 -0.00020 0.00050 0.00030 0.92198 D11 3.02654 0.00266 -0.00022 0.00057 0.00035 3.02689 D12 -1.14782 0.00266 -0.00024 0.00057 0.00033 -1.14748 D13 -3.01135 0.00010 -0.00004 0.00024 0.00019 -3.01116 D14 -0.90649 0.00010 -0.00006 0.00030 0.00024 -0.90625 D15 1.20233 0.00010 -0.00008 0.00031 0.00023 1.20256 D16 -0.82540 -0.00276 -0.00019 0.00045 0.00027 -0.82513 D17 1.27946 -0.00275 -0.00020 0.00052 0.00032 1.27978 D18 -2.89490 -0.00276 -0.00022 0.00052 0.00030 -2.89460 D19 2.93723 0.00025 -0.00027 0.00097 0.00070 2.93793 D20 0.86949 -0.00031 -0.00033 0.00101 0.00068 0.87017 D21 -1.33958 0.00009 -0.00029 0.00095 0.00066 -1.33892 D22 1.13224 0.00000 -0.00007 0.00003 -0.00004 1.13220 D23 -3.02307 0.00000 -0.00004 0.00000 -0.00004 -3.02310 D24 -0.96516 0.00000 -0.00006 0.00000 -0.00006 -0.96522 D25 -1.30049 0.00000 0.00008 -0.00032 -0.00024 -1.30073 D26 0.82739 0.00000 0.00011 -0.00035 -0.00024 0.82715 D27 2.88529 0.00000 0.00008 -0.00035 -0.00027 2.88502 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-6.237720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0081 ! ! R2 R(1,3) 1.4132 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5124 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4652 -DE/DX = 0.0028 ! ! R5 R(2,15) 1.0077 -DE/DX = -0.0032 ! ! R6 R(3,4) 1.0003 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4684 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0794 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0826 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0823 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0829 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0817 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0808 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9669 -DE/DX = 0.0 ! ! R15 R(13,15) 1.445 -DE/DX = 0.0537 ! ! A1 A(2,1,3) 116.4363 -DE/DX = -0.0017 ! ! A2 A(2,1,5) 112.9432 -DE/DX = -0.0024 ! ! A3 A(2,1,13) 90.2608 -DE/DX = 0.0066 ! ! A4 A(3,1,5) 112.8361 -DE/DX = 0.0023 ! ! A5 A(3,1,13) 110.4172 -DE/DX = -0.002 ! ! A6 A(5,1,13) 111.886 -DE/DX = -0.0025 ! ! A7 A(1,2,15) 86.5538 -DE/DX = 0.0151 ! ! A8 A(1,3,4) 114.8901 -DE/DX = 0.0 ! ! A9 A(1,3,9) 117.0404 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.9809 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.5144 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.7365 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.5388 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.815 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.7365 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.4652 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5641 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.8218 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.7323 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.7755 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.4401 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.419 -DE/DX = 0.0 ! ! A23 A(1,13,14) 115.4703 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 112.2361 -DE/DX = 0.0005 ! ! D2 D(5,1,2,15) -114.8329 -DE/DX = -0.0003 ! ! D3 D(13,1,2,15) -0.8343 -DE/DX = -0.0005 ! ! D4 D(2,1,3,4) 106.4138 -DE/DX = -0.003 ! ! D5 D(2,1,3,9) -33.0077 -DE/DX = -0.003 ! ! D6 D(5,1,3,4) -26.5658 -DE/DX = -0.0001 ! ! D7 D(5,1,3,9) -165.9873 -DE/DX = -0.0001 ! ! D8 D(13,1,3,4) -152.6042 -DE/DX = 0.003 ! ! D9 D(13,1,3,9) 67.9743 -DE/DX = 0.003 ! ! D10 D(2,1,5,6) 52.8087 -DE/DX = 0.0027 ! ! D11 D(2,1,5,7) 173.4081 -DE/DX = 0.0027 ! ! D12 D(2,1,5,8) -65.765 -DE/DX = 0.0027 ! ! D13 D(3,1,5,6) -172.5377 -DE/DX = 0.0001 ! ! D14 D(3,1,5,7) -51.9383 -DE/DX = 0.0001 ! ! D15 D(3,1,5,8) 68.8886 -DE/DX = 0.0001 ! ! D16 D(13,1,5,6) -47.2918 -DE/DX = -0.0028 ! ! D17 D(13,1,5,7) 73.3076 -DE/DX = -0.0028 ! ! D18 D(13,1,5,8) -165.8655 -DE/DX = -0.0028 ! ! D19 D(2,1,13,14) 168.2911 -DE/DX = 0.0002 ! ! D20 D(3,1,13,14) 49.8181 -DE/DX = -0.0003 ! ! D21 D(5,1,13,14) -76.7524 -DE/DX = 0.0001 ! ! D22 D(1,3,9,10) 64.8726 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -173.2089 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -55.2997 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -74.5128 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 47.4058 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 165.315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01794670 RMS(Int)= 0.00872906 Iteration 2 RMS(Cart)= 0.00013315 RMS(Int)= 0.00872777 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00872777 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00872777 Iteration 1 RMS(Cart)= 0.00250540 RMS(Int)= 0.00122020 Iteration 2 RMS(Cart)= 0.00035045 RMS(Int)= 0.00129163 Iteration 3 RMS(Cart)= 0.00004909 RMS(Int)= 0.00131226 Iteration 4 RMS(Cart)= 0.00000688 RMS(Int)= 0.00131534 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00131577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383340 -0.035021 0.064796 2 8 0 -0.321789 0.928279 1.090675 3 7 0 0.776677 -0.813633 -0.147814 4 1 0 0.709329 -1.762639 0.161261 5 6 0 -1.640759 -0.874525 0.102886 6 1 0 -2.493466 -0.213423 0.134964 7 1 0 -1.702940 -1.511599 -0.770199 8 1 0 -1.640908 -1.485682 0.996064 9 6 0 2.070308 -0.168049 0.108969 10 1 0 2.205279 0.092010 1.151517 11 1 0 2.861681 -0.834196 -0.207497 12 1 0 2.129606 0.736584 -0.479544 13 8 0 -0.467331 1.048549 -0.910162 14 1 0 -0.352713 0.786669 -1.833853 15 1 0 -0.371628 1.585590 0.319284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408603 0.000000 3 N 1.413181 2.403069 0.000000 4 H 2.046435 3.027879 1.000337 0.000000 5 C 1.512389 2.442439 2.431164 2.512980 0.000000 6 H 2.118817 2.633068 3.336773 3.557900 1.079441 7 H 2.149150 3.365031 2.650098 2.598015 1.082593 8 H 2.133813 2.752496 2.757685 2.509425 1.082257 9 C 2.457648 2.808525 1.468399 2.097073 3.777719 10 H 2.810346 2.662540 2.132921 2.580348 4.101929 11 H 3.353056 3.863425 2.085959 2.372890 4.513306 12 H 2.684506 2.917477 2.084139 2.945154 4.141322 13 O 1.460041 2.009726 2.365683 3.230364 2.470103 14 H 2.069052 2.928118 2.584419 3.406961 2.858248 15 H 1.640512 1.014686 2.700567 3.521942 2.776632 6 7 8 9 10 6 H 0.000000 7 H 1.769043 0.000000 8 H 1.756983 1.767542 0.000000 9 C 4.564073 4.100666 4.036857 0.000000 10 H 4.817143 4.640983 4.160100 1.082938 0.000000 11 H 5.401873 4.648792 4.705986 1.081746 1.770774 12 H 4.759509 4.452776 4.618729 1.080844 1.755437 13 O 2.605779 2.846168 3.381317 2.993051 3.508323 14 H 3.075589 2.869931 3.851163 3.249165 3.992281 15 H 2.787942 3.542873 3.391433 3.013724 3.092546 11 12 13 14 15 11 H 0.000000 12 H 1.754222 0.000000 13 O 3.888546 2.650818 0.000000 14 H 3.950262 2.828174 0.966914 0.000000 15 H 4.072733 2.759549 1.345032 2.296657 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395684 0.071228 -0.035283 2 8 0 -0.348373 -0.818195 -1.126544 3 7 0 0.784875 0.794397 0.248241 4 1 0 0.752516 1.764669 0.006993 5 6 0 -1.625137 0.951991 -0.030266 6 1 0 -2.497726 0.323086 -0.121155 7 1 0 -1.680978 1.527073 0.885250 8 1 0 -1.591756 1.624779 -0.877333 9 6 0 2.061336 0.126739 -0.036494 10 1 0 2.204547 -0.062817 -1.093051 11 1 0 2.868273 0.742461 0.337554 12 1 0 2.082616 -0.818899 0.486516 13 8 0 -0.529406 -1.075586 0.858393 14 1 0 -0.421239 -0.883928 1.799929 15 1 0 -0.431237 -1.526703 -0.404923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9982640 2.9828332 2.6381351 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.4314225714 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.06D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005826 -0.000269 0.001053 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.175325717 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217939 -0.016417902 0.004371312 2 8 0.000902504 0.000593764 0.015860321 3 7 0.001042427 0.000791597 -0.002063680 4 1 -0.000145287 0.000126004 -0.000323882 5 6 -0.000914400 0.000559875 -0.001675420 6 1 -0.000259032 -0.000054364 0.000124447 7 1 -0.000250914 -0.000195783 0.000022824 8 1 0.000262734 0.000294035 0.000012628 9 6 -0.000146113 -0.000150511 0.000368712 10 1 -0.000010293 0.000094320 -0.000047338 11 1 0.000007315 0.000022164 -0.000036448 12 1 0.000226612 0.000074402 0.000047662 13 8 -0.005726835 -0.031838862 -0.082454091 14 1 -0.000283461 0.002906691 -0.001758148 15 1 0.005512682 0.043194570 0.067551101 ------------------------------------------------------------------- Cartesian Forces: Max 0.082454091 RMS 0.018177034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073866202 RMS 0.010202355 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 9 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00391 0.00486 0.00804 0.00908 0.01635 Eigenvalues --- 0.02685 0.05721 0.05851 0.06305 0.07235 Eigenvalues --- 0.07671 0.11323 0.13188 0.14821 0.15373 Eigenvalues --- 0.15969 0.16042 0.16596 0.16755 0.17242 Eigenvalues --- 0.17883 0.19810 0.24190 0.27277 0.30329 Eigenvalues --- 0.32941 0.35193 0.35583 0.35763 0.35872 Eigenvalues --- 0.35972 0.36311 0.36617 0.40403 0.45200 Eigenvalues --- 0.47401 0.53705 0.553041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44959600D-03 EMin= 3.91473514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02281154 RMS(Int)= 0.00032456 Iteration 2 RMS(Cart)= 0.00034940 RMS(Int)= 0.00004853 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004853 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66187 0.02140 0.00000 0.02676 0.02678 2.68865 R2 2.67052 0.00058 0.00000 -0.00763 -0.00763 2.66289 R3 2.85800 0.00059 0.00000 -0.00160 -0.00160 2.85640 R4 2.75908 0.01161 0.00000 0.03869 0.03870 2.79778 R5 1.91748 0.00884 0.00000 0.03110 0.03110 1.94857 R6 1.89036 -0.00021 0.00000 -0.00090 -0.00090 1.88946 R7 2.77487 0.00014 0.00000 -0.00174 -0.00174 2.77313 R8 2.03985 0.00018 0.00000 -0.00029 -0.00029 2.03956 R9 2.04580 0.00011 0.00000 0.00003 0.00003 2.04583 R10 2.04517 -0.00016 0.00000 -0.00027 -0.00027 2.04490 R11 2.04646 -0.00002 0.00000 -0.00053 -0.00053 2.04592 R12 2.04420 0.00000 0.00000 -0.00006 -0.00006 2.04415 R13 2.04250 0.00005 0.00000 -0.00002 -0.00002 2.04248 R14 1.82720 0.00086 0.00000 0.00036 0.00036 1.82756 R15 2.54174 0.07387 0.00000 0.00000 0.00000 2.54174 A1 2.03811 -0.00184 0.00000 0.00166 0.00150 2.03961 A2 1.97969 -0.00267 0.00000 0.00436 0.00419 1.98388 A3 1.55210 0.00739 0.00000 -0.01007 -0.01006 1.54205 A4 1.96105 0.00374 0.00000 0.01473 0.01465 1.97571 A5 1.93441 -0.00327 0.00000 -0.00359 -0.00353 1.93088 A6 1.96161 -0.00344 0.00000 -0.01467 -0.01463 1.94699 A7 1.45775 0.02007 0.00000 0.00122 0.00125 1.45900 A8 2.00528 -0.00006 0.00000 0.00757 0.00742 2.01271 A9 2.04274 0.00001 0.00000 0.00393 0.00380 2.04654 A10 2.00686 -0.00001 0.00000 0.00745 0.00730 2.01415 A11 1.89396 0.00030 0.00000 -0.00015 -0.00015 1.89380 A12 1.93274 0.00052 0.00000 0.00224 0.00224 1.93498 A13 1.91172 -0.00068 0.00000 -0.00451 -0.00451 1.90721 A14 1.91665 -0.00023 0.00000 0.00090 0.00090 1.91755 A15 1.89781 0.00002 0.00000 0.00021 0.00021 1.89802 A16 1.91055 0.00005 0.00000 0.00124 0.00125 1.91180 A17 1.96463 0.00000 0.00000 -0.00052 -0.00052 1.96411 A18 1.89927 -0.00004 0.00000 -0.00205 -0.00205 1.89722 A19 1.89768 0.00033 0.00000 0.00025 0.00025 1.89792 A20 1.91595 0.00002 0.00000 0.00140 0.00140 1.91735 A21 1.89268 -0.00017 0.00000 0.00050 0.00050 1.89318 A22 1.89229 -0.00014 0.00000 0.00047 0.00047 1.89276 A23 2.01538 0.00603 0.00000 0.03235 0.03235 2.04773 D1 1.95643 -0.00051 0.00000 -0.02369 -0.02365 1.93278 D2 -2.00403 0.00038 0.00000 0.00563 0.00561 -1.99842 D3 -0.01391 -0.00043 0.00000 -0.01449 -0.01451 -0.02843 D4 1.86788 -0.00253 0.00000 0.07163 0.07165 1.93953 D5 -0.56568 -0.00245 0.00000 0.04358 0.04358 -0.52210 D6 -0.46318 -0.00057 0.00000 0.04717 0.04717 -0.41601 D7 -2.89674 -0.00049 0.00000 0.01913 0.01910 -2.87765 D8 -2.67407 0.00370 0.00000 0.05809 0.05812 -2.61595 D9 1.17555 0.00378 0.00000 0.03005 0.03004 1.20560 D10 0.91259 0.00233 0.00000 -0.01320 -0.01323 0.89936 D11 3.01750 0.00256 0.00000 -0.01081 -0.01085 3.00665 D12 -1.15688 0.00252 0.00000 -0.01078 -0.01081 -1.16769 D13 -3.01154 0.00070 0.00000 0.00888 0.00894 -3.00261 D14 -0.90664 0.00094 0.00000 0.01126 0.01132 -0.89532 D15 1.20218 0.00090 0.00000 0.01130 0.01135 1.21353 D16 -0.81535 -0.00346 0.00000 0.00410 0.00408 -0.81128 D17 1.28956 -0.00322 0.00000 0.00648 0.00646 1.29601 D18 -2.88482 -0.00326 0.00000 0.00652 0.00649 -2.87832 D19 2.93707 0.00024 0.00000 0.00516 0.00511 2.94219 D20 0.87134 -0.00028 0.00000 0.00827 0.00830 0.87964 D21 -1.33924 0.00002 0.00000 0.00294 0.00296 -1.33628 D22 1.13220 -0.00007 0.00000 -0.00353 -0.00352 1.12869 D23 -3.02310 -0.00007 0.00000 -0.00354 -0.00353 -3.02663 D24 -0.96522 -0.00008 0.00000 -0.00399 -0.00398 -0.96920 D25 -1.30073 0.00003 0.00000 -0.03165 -0.03166 -1.33240 D26 0.82715 0.00003 0.00000 -0.03166 -0.03167 0.79547 D27 2.88502 0.00002 0.00000 -0.03211 -0.03213 2.85290 Item Value Threshold Converged? Maximum Force 0.014131 0.000450 NO RMS Force 0.002563 0.000300 NO Maximum Displacement 0.092104 0.001800 NO RMS Displacement 0.022835 0.001200 NO Predicted change in Energy=-7.434792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379373 -0.046961 0.068539 2 8 0 -0.313146 0.943747 1.087554 3 7 0 0.782960 -0.812600 -0.151600 4 1 0 0.717624 -1.774731 0.112521 5 6 0 -1.640850 -0.878567 0.111824 6 1 0 -2.489493 -0.212392 0.141516 7 1 0 -1.708457 -1.522084 -0.756136 8 1 0 -1.640481 -1.481638 1.010308 9 6 0 2.073184 -0.170242 0.124427 10 1 0 2.200421 0.071971 1.171942 11 1 0 2.865995 -0.831397 -0.198736 12 1 0 2.135531 0.744127 -0.448503 13 8 0 -0.481316 1.044509 -0.926567 14 1 0 -0.383183 0.806073 -1.858667 15 1 0 -0.361410 1.599099 0.292925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422772 0.000000 3 N 1.409142 2.412822 0.000000 4 H 2.047076 3.066480 0.999862 0.000000 5 C 1.511544 2.456761 2.438975 2.522996 0.000000 6 H 2.117852 2.639722 3.339927 3.567540 1.079289 7 H 2.150010 3.380297 2.660073 2.589260 1.082609 8 H 2.129700 2.765914 2.769604 2.540194 1.082113 9 C 2.456289 2.804132 1.467478 2.100492 3.780996 10 H 2.808376 2.661792 2.131531 2.594487 4.096673 11 H 3.349506 3.861686 2.083654 2.366909 4.517779 12 H 2.686614 2.897472 2.083507 2.944461 4.148271 13 O 1.480519 2.023641 2.376515 3.235008 2.474065 14 H 2.107559 2.950268 2.625656 3.428981 2.881419 15 H 1.661381 1.031140 2.706192 3.546771 2.794385 6 7 8 9 10 6 H 0.000000 7 H 1.769488 0.000000 8 H 1.756874 1.768215 0.000000 9 C 4.562903 4.111408 4.036812 0.000000 10 H 4.810190 4.640886 4.146367 1.082656 0.000000 11 H 5.401869 4.659759 4.710937 1.081716 1.771389 12 H 4.759611 4.472873 4.619570 1.080836 1.755518 13 O 2.598726 2.849969 3.387709 3.017562 3.541368 14 H 3.078074 2.896936 3.878845 3.304480 4.049507 15 H 2.798778 3.557646 3.411979 3.014333 3.109304 11 12 13 14 15 11 H 0.000000 12 H 1.754490 0.000000 13 O 3.905542 2.677063 0.000000 14 H 3.999229 2.887269 0.967105 0.000000 15 H 4.070035 2.741425 1.345031 2.293188 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391356 0.084868 -0.040976 2 8 0 -0.335495 -0.826710 -1.131933 3 7 0 0.791329 0.788555 0.261944 4 1 0 0.765699 1.769816 0.071696 5 6 0 -1.621824 0.962755 -0.046188 6 1 0 -2.492145 0.332171 -0.145026 7 1 0 -1.687548 1.540001 0.867327 8 1 0 -1.579277 1.632399 -0.895149 9 6 0 2.064637 0.122621 -0.035897 10 1 0 2.208117 -0.043196 -1.096115 11 1 0 2.872064 0.727781 0.353916 12 1 0 2.081639 -0.834572 0.465798 13 8 0 -0.554630 -1.075111 0.864413 14 1 0 -0.470340 -0.912436 1.814004 15 1 0 -0.425255 -1.538753 -0.391536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9469372 2.9652637 2.6244004 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.4134995056 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.08D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000200 0.003807 0.002264 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.176070973 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869366 -0.000867362 0.001369984 2 8 0.001225274 -0.001404038 0.000755565 3 7 -0.000286134 0.000461509 -0.000155344 4 1 -0.000114133 0.000073672 -0.000099610 5 6 0.000231182 0.000376864 0.000038425 6 1 0.000004374 -0.000040633 0.000039243 7 1 -0.000053346 -0.000059473 -0.000008474 8 1 -0.000178874 -0.000218198 0.000021040 9 6 -0.000030606 -0.000244302 -0.000169149 10 1 0.000049837 0.000065555 -0.000009401 11 1 0.000165515 0.000133634 0.000058213 12 1 0.000221617 0.000051717 0.000072417 13 8 -0.006266374 -0.031797036 -0.070754635 14 1 0.000301613 0.000127117 -0.000120961 15 1 0.005599422 0.033340975 0.068962688 ------------------------------------------------------------------- Cartesian Forces: Max 0.070754635 RMS 0.016305248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066775973 RMS 0.008925330 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 9 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.45D-04 DEPred=-7.43D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.6400D-01 4.6231D-01 Trust test= 1.00D+00 RLast= 1.54D-01 DXMaxT set to 4.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00489 0.00796 0.00917 0.01610 Eigenvalues --- 0.02753 0.05667 0.05856 0.06252 0.07242 Eigenvalues --- 0.07680 0.11720 0.13331 0.14887 0.15421 Eigenvalues --- 0.15970 0.16045 0.16624 0.16863 0.17272 Eigenvalues --- 0.17820 0.19335 0.24074 0.27269 0.30474 Eigenvalues --- 0.32356 0.35025 0.35585 0.35752 0.35872 Eigenvalues --- 0.35980 0.36314 0.36408 0.40749 0.45400 Eigenvalues --- 0.47389 0.51667 0.552901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.29033738D-05 EMin= 3.95407200D-03 Quartic linear search produced a step of 0.05026. Iteration 1 RMS(Cart)= 0.00829875 RMS(Int)= 0.00010467 Iteration 2 RMS(Cart)= 0.00009820 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003095 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68865 0.00968 0.00135 -0.00174 -0.00049 2.68816 R2 2.66289 -0.00024 -0.00038 -0.00093 -0.00131 2.66158 R3 2.85640 -0.00003 -0.00008 -0.00079 -0.00087 2.85553 R4 2.79778 0.00390 0.00195 0.00381 0.00573 2.80350 R5 1.94857 -0.00278 0.00156 0.00343 0.00504 1.95361 R6 1.88946 -0.00009 -0.00005 -0.00028 -0.00032 1.88914 R7 2.77313 0.00035 -0.00009 0.00084 0.00075 2.77388 R8 2.03956 -0.00003 -0.00001 0.00003 0.00001 2.03957 R9 2.04583 0.00005 0.00000 0.00002 0.00002 2.04585 R10 2.04490 0.00014 -0.00001 0.00051 0.00050 2.04540 R11 2.04592 0.00001 -0.00003 -0.00026 -0.00028 2.04564 R12 2.04415 0.00002 0.00000 0.00006 0.00006 2.04420 R13 2.04248 0.00002 0.00000 -0.00001 -0.00001 2.04247 R14 1.82756 0.00012 0.00002 0.00017 0.00019 1.82775 R15 2.54174 0.06678 0.00000 0.00000 0.00000 2.54174 A1 2.03961 -0.00207 0.00008 -0.00097 -0.00089 2.03872 A2 1.98388 -0.00296 0.00021 0.00249 0.00272 1.98659 A3 1.54205 0.00823 -0.00051 0.00045 -0.00014 1.54191 A4 1.97571 0.00310 0.00074 0.00171 0.00241 1.97812 A5 1.93088 -0.00325 -0.00018 -0.00279 -0.00294 1.92794 A6 1.94699 -0.00263 -0.00074 -0.00178 -0.00248 1.94450 A7 1.45900 0.01911 0.00006 0.00133 0.00121 1.46021 A8 2.01271 -0.00024 0.00037 0.00030 0.00066 2.01336 A9 2.04654 0.00037 0.00019 0.00115 0.00133 2.04787 A10 2.01415 -0.00007 0.00037 0.00098 0.00133 2.01548 A11 1.89380 -0.00002 -0.00001 0.00096 0.00095 1.89475 A12 1.93498 0.00002 0.00011 -0.00121 -0.00110 1.93388 A13 1.90721 0.00033 -0.00023 0.00338 0.00315 1.91037 A14 1.91755 -0.00003 0.00005 -0.00114 -0.00109 1.91646 A15 1.89802 -0.00013 0.00001 -0.00057 -0.00056 1.89746 A16 1.91180 -0.00018 0.00006 -0.00137 -0.00131 1.91049 A17 1.96411 -0.00002 -0.00003 0.00033 0.00030 1.96441 A18 1.89722 0.00026 -0.00010 0.00095 0.00084 1.89806 A19 1.89792 0.00029 0.00001 0.00073 0.00074 1.89867 A20 1.91735 -0.00014 0.00007 -0.00018 -0.00011 1.91724 A21 1.89318 -0.00018 0.00003 -0.00111 -0.00109 1.89209 A22 1.89276 -0.00022 0.00002 -0.00075 -0.00073 1.89203 A23 2.04773 0.00021 0.00163 -0.00052 0.00111 2.04884 D1 1.93278 0.00096 -0.00119 0.02262 0.02143 1.95421 D2 -1.99842 0.00015 0.00028 0.02711 0.02739 -1.97103 D3 -0.02843 0.00061 -0.00073 0.02573 0.02500 -0.00342 D4 1.93953 -0.00346 0.00360 0.01421 0.01785 1.95738 D5 -0.52210 -0.00351 0.00219 0.01046 0.01268 -0.50942 D6 -0.41601 -0.00003 0.00237 0.00940 0.01178 -0.40423 D7 -2.87765 -0.00008 0.00096 0.00565 0.00661 -2.87103 D8 -2.61595 0.00369 0.00292 0.01270 0.01559 -2.60036 D9 1.20560 0.00364 0.00151 0.00895 0.01043 1.21602 D10 0.89936 0.00337 -0.00066 -0.00599 -0.00669 0.89267 D11 3.00665 0.00333 -0.00055 -0.00752 -0.00810 2.99855 D12 -1.16769 0.00334 -0.00054 -0.00779 -0.00838 -1.17606 D13 -3.00261 0.00034 0.00045 -0.00293 -0.00247 -3.00508 D14 -0.89532 0.00031 0.00057 -0.00446 -0.00388 -0.89920 D15 1.21353 0.00031 0.00057 -0.00473 -0.00415 1.20938 D16 -0.81128 -0.00371 0.00020 -0.00677 -0.00653 -0.81781 D17 1.29601 -0.00374 0.00032 -0.00831 -0.00795 1.28807 D18 -2.87832 -0.00374 0.00033 -0.00858 -0.00822 -2.88654 D19 2.94219 0.00008 0.00026 -0.02149 -0.02124 2.92095 D20 0.87964 -0.00052 0.00042 -0.02015 -0.01972 0.85992 D21 -1.33628 -0.00006 0.00015 -0.01887 -0.01872 -1.35500 D22 1.12869 -0.00003 -0.00018 -0.00297 -0.00314 1.12554 D23 -3.02663 -0.00004 -0.00018 -0.00232 -0.00249 -3.02913 D24 -0.96920 0.00001 -0.00020 -0.00228 -0.00247 -0.97168 D25 -1.33240 -0.00002 -0.00159 -0.00646 -0.00806 -1.34045 D26 0.79547 -0.00003 -0.00159 -0.00581 -0.00741 0.78807 D27 2.85290 0.00002 -0.00161 -0.00577 -0.00739 2.84551 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.042502 0.001800 NO RMS Displacement 0.008293 0.001200 NO Predicted change in Energy=-4.091778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378558 -0.047406 0.069745 2 8 0 -0.307253 0.947339 1.084109 3 7 0 0.783587 -0.811010 -0.153982 4 1 0 0.717392 -1.775727 0.099631 5 6 0 -1.640415 -0.877407 0.116457 6 1 0 -2.488782 -0.211132 0.151531 7 1 0 -1.712231 -1.517229 -0.753907 8 1 0 -1.639056 -1.485436 1.011912 9 6 0 2.074681 -0.171490 0.126640 10 1 0 2.200697 0.067014 1.174998 11 1 0 2.867653 -0.831923 -0.197704 12 1 0 2.139961 0.745215 -0.442201 13 8 0 -0.483836 1.042324 -0.931416 14 1 0 -0.371935 0.803883 -1.862067 15 1 0 -0.383901 1.601900 0.287599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422511 0.000000 3 N 1.408447 2.411347 0.000000 4 H 2.046727 3.071512 0.999690 0.000000 5 C 1.511081 2.458326 2.439945 2.523196 0.000000 6 H 2.118146 2.640232 3.340896 3.567941 1.079295 7 H 2.148829 3.380291 2.662285 2.588130 1.082620 8 H 2.131775 2.774402 2.771886 2.543496 1.082378 9 C 2.457034 2.800382 1.467876 2.101557 3.781582 10 H 2.808421 2.659520 2.131974 2.598519 4.094701 11 H 3.350355 3.858608 2.084630 2.367023 4.519231 12 H 2.689475 2.891252 2.084385 2.944900 4.151656 13 O 1.483550 2.025474 2.376050 3.232247 2.474081 14 H 2.111074 2.950376 2.619287 3.418959 2.889694 15 H 1.663641 1.033805 2.716645 3.557604 2.784794 6 7 8 9 10 6 H 0.000000 7 H 1.768825 0.000000 8 H 1.756742 1.767621 0.000000 9 C 4.563704 4.114253 4.037574 0.000000 10 H 4.807916 4.641282 4.144924 1.082505 0.000000 11 H 5.403586 4.664155 4.711759 1.081746 1.771223 12 H 4.763652 4.478303 4.622902 1.080829 1.754702 13 O 2.600718 2.844605 3.391258 3.023051 3.548933 14 H 3.092875 2.900340 3.886687 3.300339 4.047860 15 H 2.781389 3.546571 3.410526 3.035696 3.134246 11 12 13 14 15 11 H 0.000000 12 H 1.754047 0.000000 13 O 3.909427 2.685501 0.000000 14 H 3.992605 2.886015 0.967206 0.000000 15 H 4.090431 2.763404 1.345032 2.293041 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391194 0.086269 -0.042686 2 8 0 -0.330958 -0.827105 -1.131565 3 7 0 0.791694 0.785739 0.265926 4 1 0 0.766051 1.769292 0.088878 5 6 0 -1.621180 0.964023 -0.049643 6 1 0 -2.491660 0.334840 -0.155821 7 1 0 -1.691105 1.535244 0.867353 8 1 0 -1.576574 1.640491 -0.893411 9 6 0 2.065567 0.122528 -0.037487 10 1 0 2.208231 -0.036865 -1.098646 11 1 0 2.873522 0.725088 0.355330 12 1 0 2.084410 -0.838094 0.457528 13 8 0 -0.559336 -1.074522 0.865727 14 1 0 -0.461470 -0.914789 1.814618 15 1 0 -0.450057 -1.539282 -0.391717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9447325 2.9624493 2.6233529 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3231263708 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.08D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000389 0.000498 0.000387 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.176091675 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995341 0.000747212 0.000154526 2 8 -0.001079415 -0.000651233 -0.000100621 3 7 -0.000053127 -0.000009197 0.000334959 4 1 0.000034860 -0.000044521 -0.000033368 5 6 -0.000049003 -0.000065345 0.000007121 6 1 0.000071763 0.000046421 -0.000006560 7 1 -0.000077207 -0.000059053 -0.000057499 8 1 0.000075008 0.000039687 -0.000024421 9 6 -0.000166070 -0.000058394 -0.000314457 10 1 -0.000008659 -0.000017018 0.000076299 11 1 0.000017956 -0.000017440 0.000048609 12 1 0.000063290 0.000050099 0.000045336 13 8 -0.006668734 -0.031976513 -0.069277053 14 1 0.000040502 0.000011048 0.000081837 15 1 0.006803495 0.032004246 0.069065293 ------------------------------------------------------------------- Cartesian Forces: Max 0.069277053 RMS 0.016131636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065970473 RMS 0.008810468 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 9 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-05 DEPred=-4.09D-05 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 7.7751D-01 2.0662D-01 Trust test= 5.06D-01 RLast= 6.89D-02 DXMaxT set to 4.62D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00484 0.00759 0.00911 0.01607 Eigenvalues --- 0.03996 0.05631 0.05848 0.06204 0.07231 Eigenvalues --- 0.07677 0.11701 0.13605 0.15338 0.15644 Eigenvalues --- 0.15939 0.16060 0.16572 0.16859 0.17473 Eigenvalues --- 0.18002 0.20392 0.23993 0.27254 0.30505 Eigenvalues --- 0.31754 0.34778 0.35584 0.35740 0.35872 Eigenvalues --- 0.36017 0.36241 0.36331 0.40695 0.45420 Eigenvalues --- 0.47415 0.50038 0.553081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.69629670D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60007 0.39993 Iteration 1 RMS(Cart)= 0.00360986 RMS(Int)= 0.00002733 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68816 0.00932 0.00020 -0.00224 -0.00205 2.68611 R2 2.66158 -0.00006 0.00052 -0.00055 -0.00003 2.66155 R3 2.85553 0.00000 0.00035 -0.00019 0.00016 2.85569 R4 2.80350 0.00315 -0.00229 0.00364 0.00135 2.80486 R5 1.95361 -0.00440 -0.00201 0.00326 0.00125 1.95486 R6 1.88914 0.00003 0.00013 -0.00014 -0.00001 1.88913 R7 2.77388 -0.00013 -0.00030 -0.00027 -0.00057 2.77332 R8 2.03957 -0.00003 -0.00001 -0.00018 -0.00018 2.03939 R9 2.04585 0.00009 -0.00001 0.00025 0.00024 2.04610 R10 2.04540 -0.00004 -0.00020 0.00015 -0.00005 2.04535 R11 2.04564 0.00007 0.00011 0.00011 0.00023 2.04587 R12 2.04420 0.00001 -0.00002 0.00005 0.00003 2.04423 R13 2.04247 0.00002 0.00001 0.00021 0.00022 2.04269 R14 1.82775 -0.00008 -0.00008 -0.00005 -0.00012 1.82763 R15 2.54174 0.06597 0.00000 0.00000 0.00000 2.54174 A1 2.03872 -0.00201 0.00036 0.00020 0.00056 2.03928 A2 1.98659 -0.00287 -0.00109 0.00129 0.00021 1.98680 A3 1.54191 0.00819 0.00006 0.00023 0.00028 1.54218 A4 1.97812 0.00279 -0.00096 0.00048 -0.00048 1.97763 A5 1.92794 -0.00197 0.00118 -0.00062 0.00056 1.92849 A6 1.94450 -0.00363 0.00099 -0.00203 -0.00104 1.94347 A7 1.46021 0.01850 -0.00048 0.00105 0.00055 1.46077 A8 2.01336 0.00001 -0.00026 0.00120 0.00094 2.01430 A9 2.04787 0.00007 -0.00053 0.00168 0.00115 2.04902 A10 2.01548 -0.00005 -0.00053 0.00132 0.00079 2.01627 A11 1.89475 -0.00012 -0.00038 -0.00095 -0.00133 1.89343 A12 1.93388 0.00014 0.00044 0.00061 0.00105 1.93494 A13 1.91037 -0.00011 -0.00126 0.00089 -0.00037 1.91000 A14 1.91646 0.00000 0.00044 -0.00029 0.00015 1.91660 A15 1.89746 0.00009 0.00022 0.00015 0.00038 1.89784 A16 1.91049 0.00000 0.00052 -0.00043 0.00010 1.91058 A17 1.96441 -0.00009 -0.00012 -0.00050 -0.00062 1.96378 A18 1.89806 0.00001 -0.00034 0.00050 0.00016 1.89822 A19 1.89867 0.00015 -0.00030 0.00185 0.00155 1.90022 A20 1.91724 -0.00002 0.00004 -0.00073 -0.00068 1.91656 A21 1.89209 -0.00003 0.00044 -0.00061 -0.00018 1.89192 A22 1.89203 -0.00001 0.00029 -0.00049 -0.00020 1.89184 A23 2.04884 -0.00003 -0.00044 0.00053 0.00008 2.04892 D1 1.95421 0.00022 -0.00857 -0.00547 -0.01404 1.94017 D2 -1.97103 -0.00094 -0.01095 -0.00298 -0.01394 -1.98497 D3 -0.00342 -0.00157 -0.01000 -0.00492 -0.01492 -0.01834 D4 1.95738 -0.00381 -0.00714 0.01376 0.00662 1.96401 D5 -0.50942 -0.00384 -0.00507 0.00731 0.00224 -0.50718 D6 -0.40423 -0.00021 -0.00471 0.01093 0.00622 -0.39801 D7 -2.87103 -0.00024 -0.00264 0.00449 0.00184 -2.86919 D8 -2.60036 0.00406 -0.00623 0.01377 0.00753 -2.59283 D9 1.21602 0.00403 -0.00417 0.00732 0.00315 1.21917 D10 0.89267 0.00324 0.00268 -0.00549 -0.00281 0.88985 D11 2.99855 0.00324 0.00324 -0.00608 -0.00284 2.99571 D12 -1.17606 0.00327 0.00335 -0.00563 -0.00228 -1.17835 D13 -3.00508 0.00004 0.00099 -0.00324 -0.00225 -3.00733 D14 -0.89920 0.00005 0.00155 -0.00383 -0.00227 -0.90147 D15 1.20938 0.00007 0.00166 -0.00338 -0.00172 1.20765 D16 -0.81781 -0.00334 0.00261 -0.00533 -0.00272 -0.82053 D17 1.28807 -0.00333 0.00318 -0.00592 -0.00274 1.28533 D18 -2.88654 -0.00331 0.00329 -0.00548 -0.00219 -2.88873 D19 2.92095 0.00033 0.00849 -0.01433 -0.00583 2.91512 D20 0.85992 -0.00051 0.00789 -0.01453 -0.00664 0.85328 D21 -1.35500 0.00010 0.00749 -0.01313 -0.00564 -1.36065 D22 1.12554 0.00005 0.00126 -0.00134 -0.00008 1.12546 D23 -3.02913 -0.00002 0.00100 -0.00224 -0.00125 -3.03037 D24 -0.97168 0.00005 0.00099 -0.00150 -0.00051 -0.97219 D25 -1.34045 0.00000 0.00322 -0.00774 -0.00452 -1.34497 D26 0.78807 -0.00007 0.00296 -0.00865 -0.00569 0.78238 D27 2.84551 0.00000 0.00295 -0.00791 -0.00495 2.84056 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.020288 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-1.594931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379878 -0.046833 0.069967 2 8 0 -0.309805 0.948160 1.082654 3 7 0 0.782900 -0.809408 -0.153877 4 1 0 0.716798 -1.775439 0.094679 5 6 0 -1.640604 -0.878667 0.117344 6 1 0 -2.488863 -0.212536 0.154722 7 1 0 -1.713901 -1.517719 -0.753623 8 1 0 -1.636933 -1.487511 1.012210 9 6 0 2.073929 -0.170895 0.127762 10 1 0 2.199151 0.066166 1.176667 11 1 0 2.866852 -0.831720 -0.195955 12 1 0 2.141488 0.746570 -0.439804 13 8 0 -0.488249 1.042076 -0.932817 14 1 0 -0.371715 0.803754 -1.862863 15 1 0 -0.373165 1.602917 0.284280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421427 0.000000 3 N 1.408432 2.410821 0.000000 4 H 2.047288 3.073760 0.999682 0.000000 5 C 1.511166 2.457671 2.439616 2.522312 0.000000 6 H 2.117182 2.637530 3.340048 3.566866 1.079199 7 H 2.149751 3.379935 2.663722 2.587342 1.082748 8 H 2.131564 2.774657 2.770411 2.542601 1.082354 9 C 2.457621 2.801124 1.467575 2.101775 3.781376 10 H 2.808725 2.661130 2.131371 2.599919 4.093725 11 H 3.350823 3.859270 2.084497 2.365968 4.518575 12 H 2.691958 2.892638 2.085326 2.945495 4.154037 13 O 1.484265 2.025534 2.377091 3.232070 2.473867 14 H 2.111728 2.949705 2.618408 3.416001 2.891685 15 H 1.663625 1.034468 2.710679 3.554892 2.791510 6 7 8 9 10 6 H 0.000000 7 H 1.768943 0.000000 8 H 1.756881 1.767768 0.000000 9 C 4.563062 4.115633 4.035620 0.000000 10 H 4.806195 4.641841 4.142041 1.082626 0.000000 11 H 5.402781 4.665286 4.708907 1.081762 1.770908 12 H 4.765867 4.482133 4.623411 1.080943 1.754780 13 O 2.599855 2.843745 3.391374 3.026696 3.553088 14 H 3.096096 2.901916 3.888022 3.300561 4.048719 15 H 2.790847 3.551504 3.417270 3.026414 3.126462 11 12 13 14 15 11 H 0.000000 12 H 1.754028 0.000000 13 O 3.912899 2.691821 0.000000 14 H 3.992702 2.888694 0.967142 0.000000 15 H 4.081151 2.753381 1.345032 2.291044 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391213 0.086029 -0.043201 2 8 0 -0.331543 -0.826040 -1.131790 3 7 0 0.792035 0.784059 0.267215 4 1 0 0.766445 1.768772 0.096777 5 6 0 -1.620043 0.965547 -0.050065 6 1 0 -2.490245 0.336790 -0.159990 7 1 0 -1.692079 1.534625 0.868251 8 1 0 -1.572655 1.643961 -0.892086 9 6 0 2.066131 0.122479 -0.037364 10 1 0 2.208713 -0.033801 -1.099120 11 1 0 2.873791 0.724944 0.356247 12 1 0 2.087025 -0.839624 0.454937 13 8 0 -0.562919 -1.075332 0.864984 14 1 0 -0.460992 -0.917261 1.813661 15 1 0 -0.437812 -1.540176 -0.390953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9442794 2.9616360 2.6224790 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3114095125 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.08D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000510 0.000261 0.000241 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.176108208 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116074 0.000189683 -0.000338664 2 8 0.000130903 -0.000113315 -0.000009765 3 7 -0.000091589 0.000094107 0.000103644 4 1 0.000032550 0.000037915 -0.000025831 5 6 -0.000037621 0.000018494 0.000078888 6 1 -0.000023263 0.000003202 -0.000002945 7 1 0.000017559 0.000031487 0.000013229 8 1 0.000013931 0.000008044 -0.000010683 9 6 -0.000047301 -0.000076273 -0.000015910 10 1 0.000021343 0.000025735 0.000017944 11 1 0.000000539 -0.000003164 0.000003945 12 1 -0.000027205 -0.000018398 0.000003464 13 8 -0.006567625 -0.031898997 -0.068895209 14 1 0.000093774 -0.000063581 0.000037996 15 1 0.006367930 0.031765060 0.069039898 ------------------------------------------------------------------- Cartesian Forces: Max 0.069039898 RMS 0.016071761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065833697 RMS 0.008788639 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 9 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-05 DEPred=-1.59D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 7.7751D-01 9.6494D-02 Trust test= 1.04D+00 RLast= 3.22D-02 DXMaxT set to 4.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00346 0.00476 0.00724 0.00893 0.01594 Eigenvalues --- 0.04029 0.05710 0.05847 0.06300 0.07250 Eigenvalues --- 0.07675 0.11687 0.13680 0.15365 0.15517 Eigenvalues --- 0.15969 0.16092 0.16716 0.16993 0.17709 Eigenvalues --- 0.18095 0.20128 0.24049 0.27223 0.30415 Eigenvalues --- 0.32734 0.34325 0.35581 0.35749 0.35877 Eigenvalues --- 0.35969 0.36229 0.36345 0.40579 0.45402 Eigenvalues --- 0.47401 0.49796 0.553041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.59240977D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94997 0.08838 -0.03835 Iteration 1 RMS(Cart)= 0.00106753 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68611 0.00972 0.00008 -0.00044 -0.00036 2.68575 R2 2.66155 -0.00014 -0.00005 -0.00027 -0.00031 2.66124 R3 2.85569 -0.00001 -0.00004 0.00006 0.00002 2.85571 R4 2.80486 0.00302 0.00015 -0.00055 -0.00041 2.80445 R5 1.95486 -0.00462 0.00013 -0.00014 -0.00001 1.95485 R6 1.88913 -0.00005 -0.00001 -0.00010 -0.00011 1.88902 R7 2.77332 -0.00008 0.00006 -0.00030 -0.00025 2.77307 R8 2.03939 0.00002 0.00001 0.00003 0.00003 2.03943 R9 2.04610 -0.00003 -0.00001 -0.00004 -0.00005 2.04605 R10 2.04535 -0.00001 0.00002 -0.00005 -0.00003 2.04533 R11 2.04587 0.00003 -0.00002 0.00010 0.00008 2.04594 R12 2.04423 0.00000 0.00000 0.00001 0.00001 2.04424 R13 2.04269 -0.00002 -0.00001 -0.00002 -0.00003 2.04266 R14 1.82763 -0.00001 0.00001 0.00000 0.00001 1.82764 R15 2.54174 0.06583 0.00000 0.00000 0.00000 2.54174 A1 2.03928 -0.00204 -0.00006 -0.00010 -0.00016 2.03912 A2 1.98680 -0.00290 0.00009 -0.00035 -0.00025 1.98655 A3 1.54218 0.00811 -0.00002 0.00030 0.00028 1.54246 A4 1.97763 0.00288 0.00012 0.00000 0.00011 1.97774 A5 1.92849 -0.00250 -0.00014 0.00039 0.00025 1.92875 A6 1.94347 -0.00308 -0.00004 -0.00014 -0.00018 1.94328 A7 1.46077 0.01828 0.00002 -0.00013 -0.00012 1.46064 A8 2.01430 0.00001 -0.00002 0.00034 0.00032 2.01462 A9 2.04902 0.00003 -0.00001 0.00024 0.00023 2.04925 A10 2.01627 -0.00004 0.00001 -0.00003 -0.00002 2.01625 A11 1.89343 0.00003 0.00010 0.00006 0.00016 1.89359 A12 1.93494 -0.00003 -0.00009 -0.00005 -0.00014 1.93479 A13 1.91000 -0.00001 0.00014 -0.00011 0.00003 1.91003 A14 1.91660 0.00000 -0.00005 -0.00005 -0.00010 1.91650 A15 1.89784 0.00000 -0.00004 0.00011 0.00007 1.89790 A16 1.91058 0.00002 -0.00006 0.00005 -0.00001 1.91057 A17 1.96378 0.00005 0.00004 0.00025 0.00029 1.96408 A18 1.89822 0.00000 0.00002 0.00000 0.00002 1.89824 A19 1.90022 -0.00005 -0.00005 -0.00014 -0.00019 1.90003 A20 1.91656 -0.00001 0.00003 -0.00006 -0.00003 1.91653 A21 1.89192 0.00000 -0.00003 -0.00010 -0.00013 1.89178 A22 1.89184 0.00002 -0.00002 0.00005 0.00003 1.89186 A23 2.04892 -0.00015 0.00004 -0.00085 -0.00082 2.04811 D1 1.94017 0.00071 0.00152 0.00054 0.00207 1.94224 D2 -1.98497 -0.00037 0.00175 0.00002 0.00177 -1.98320 D3 -0.01834 -0.00044 0.00171 -0.00005 0.00166 -0.01668 D4 1.96401 -0.00367 0.00035 0.00064 0.00099 1.96500 D5 -0.50718 -0.00367 0.00037 -0.00013 0.00025 -0.50693 D6 -0.39801 -0.00011 0.00014 0.00130 0.00144 -0.39657 D7 -2.86919 -0.00011 0.00016 0.00054 0.00070 -2.86849 D8 -2.59283 0.00378 0.00022 0.00118 0.00140 -2.59143 D9 1.21917 0.00378 0.00024 0.00042 0.00066 1.21983 D10 0.88985 0.00330 -0.00012 -0.00065 -0.00077 0.88909 D11 2.99571 0.00330 -0.00017 -0.00070 -0.00088 2.99483 D12 -1.17835 0.00329 -0.00021 -0.00075 -0.00096 -1.17930 D13 -3.00733 0.00014 0.00002 -0.00119 -0.00117 -3.00850 D14 -0.90147 0.00014 -0.00004 -0.00125 -0.00128 -0.90276 D15 1.20765 0.00013 -0.00007 -0.00129 -0.00136 1.20629 D16 -0.82053 -0.00344 -0.00011 -0.00078 -0.00089 -0.82142 D17 1.28533 -0.00344 -0.00017 -0.00084 -0.00100 1.28433 D18 -2.88873 -0.00345 -0.00021 -0.00088 -0.00108 -2.88981 D19 2.91512 0.00026 -0.00052 -0.00399 -0.00451 2.91061 D20 0.85328 -0.00043 -0.00042 -0.00407 -0.00449 0.84879 D21 -1.36065 0.00004 -0.00044 -0.00426 -0.00470 -1.36534 D22 1.12546 0.00000 -0.00012 -0.00045 -0.00056 1.12490 D23 -3.03037 0.00001 -0.00003 -0.00036 -0.00039 -3.03076 D24 -0.97219 0.00000 -0.00007 -0.00038 -0.00045 -0.97264 D25 -1.34497 -0.00002 -0.00008 -0.00136 -0.00144 -1.34641 D26 0.78238 0.00000 0.00000 -0.00127 -0.00127 0.78111 D27 2.84056 -0.00001 -0.00004 -0.00129 -0.00133 2.83923 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005664 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-8.500111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379896 -0.046666 0.069743 2 8 0 -0.309692 0.948139 1.082335 3 7 0 0.782789 -0.809092 -0.154044 4 1 0 0.716752 -1.775307 0.093577 5 6 0 -1.640606 -0.878506 0.117734 6 1 0 -2.488941 -0.212507 0.156251 7 1 0 -1.714600 -1.516893 -0.753632 8 1 0 -1.636106 -1.488027 1.012119 9 6 0 2.073812 -0.170959 0.127810 10 1 0 2.199057 0.066492 1.176665 11 1 0 2.866649 -0.832035 -0.195613 12 1 0 2.141607 0.746331 -0.439981 13 8 0 -0.488897 1.041847 -0.933086 14 1 0 -0.368717 0.803274 -1.862610 15 1 0 -0.375204 1.602824 0.284079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421235 0.000000 3 N 1.408265 2.410396 0.000000 4 H 2.047292 3.073823 0.999624 0.000000 5 C 1.511175 2.457320 2.439575 2.522295 0.000000 6 H 2.117323 2.637016 3.340122 3.566894 1.079218 7 H 2.149639 3.379486 2.664103 2.587666 1.082724 8 H 2.131586 2.774745 2.769827 2.542084 1.082340 9 C 2.457540 2.800820 1.467445 2.101598 3.781220 10 H 2.808751 2.660832 2.131489 2.600486 4.093577 11 H 3.350712 3.858927 2.084400 2.365470 4.518373 12 H 2.691959 2.892584 2.085062 2.945090 4.154068 13 O 1.484051 2.025542 2.376987 3.231715 2.473543 14 H 2.111045 2.949097 2.616274 3.413794 2.892723 15 H 1.663364 1.034465 2.711132 3.555337 2.790325 6 7 8 9 10 6 H 0.000000 7 H 1.768873 0.000000 8 H 1.756926 1.767730 0.000000 9 C 4.563030 4.115889 4.034868 0.000000 10 H 4.805872 4.642183 4.141507 1.082666 0.000000 11 H 5.402774 4.665647 4.707839 1.081765 1.770925 12 H 4.766218 4.482287 4.622993 1.080928 1.754716 13 O 2.600045 2.842833 3.391191 3.027189 3.553514 14 H 3.098864 2.902483 3.888496 3.298007 4.046419 15 H 2.789202 3.550135 3.416617 3.027937 3.127914 11 12 13 14 15 11 H 0.000000 12 H 1.754036 0.000000 13 O 3.913436 2.692588 0.000000 14 H 3.990076 2.885973 0.967148 0.000000 15 H 4.082677 2.755391 1.345032 2.290763 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391132 0.085933 -0.043011 2 8 0 -0.331521 -0.825682 -1.131733 3 7 0 0.792125 0.783607 0.267416 4 1 0 0.766678 1.768474 0.098187 5 6 0 -1.619832 0.965646 -0.050150 6 1 0 -2.490157 0.337241 -0.161292 7 1 0 -1.692455 1.533820 0.868650 8 1 0 -1.571600 1.644880 -0.891443 9 6 0 2.066132 0.122360 -0.037630 10 1 0 2.208616 -0.034048 -1.099421 11 1 0 2.873824 0.724909 0.355797 12 1 0 2.087198 -0.839727 0.454659 13 8 0 -0.563506 -1.075234 0.864945 14 1 0 -0.457817 -0.917269 1.813235 15 1 0 -0.439952 -1.539839 -0.391234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9454644 2.9616629 2.6227747 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3289624320 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.08D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000013 0.000073 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4322753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.176109280 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061970 0.000050377 -0.000225882 2 8 -0.000008588 0.000026061 0.000089698 3 7 -0.000031490 0.000002259 0.000059883 4 1 -0.000001044 0.000000543 -0.000016704 5 6 -0.000029759 -0.000013162 0.000037125 6 1 0.000004989 0.000007027 -0.000005494 7 1 0.000004341 0.000006963 0.000000042 8 1 0.000010850 0.000009725 0.000000872 9 6 0.000004213 -0.000002126 -0.000011242 10 1 -0.000008675 -0.000002193 -0.000004128 11 1 -0.000000920 0.000001134 0.000001025 12 1 0.000011891 0.000008433 0.000002418 13 8 -0.006515925 -0.031895863 -0.069012262 14 1 0.000035792 -0.000017261 0.000019434 15 1 0.006462355 0.031818081 0.069065215 ------------------------------------------------------------------- Cartesian Forces: Max 0.069065215 RMS 0.016087765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065897037 RMS 0.008797004 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 9 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-06 DEPred=-8.50D-07 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-03 DXNew= 7.7751D-01 2.9515D-02 Trust test= 1.26D+00 RLast= 9.84D-03 DXMaxT set to 4.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00309 0.00471 0.00646 0.00878 0.01570 Eigenvalues --- 0.04075 0.05451 0.05840 0.06146 0.07261 Eigenvalues --- 0.07692 0.11695 0.13673 0.15239 0.15478 Eigenvalues --- 0.15966 0.16163 0.16729 0.17146 0.17440 Eigenvalues --- 0.18087 0.20164 0.24064 0.26530 0.30816 Eigenvalues --- 0.31809 0.35287 0.35592 0.35756 0.35871 Eigenvalues --- 0.36090 0.36298 0.36753 0.40775 0.45917 Eigenvalues --- 0.47421 0.49463 0.553001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.59141270D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43941 -0.37976 -0.05757 -0.00208 Iteration 1 RMS(Cart)= 0.00078175 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68575 0.00988 -0.00028 0.00039 0.00010 2.68584 R2 2.66124 -0.00003 -0.00014 -0.00002 -0.00017 2.66107 R3 2.85571 0.00000 0.00002 0.00000 0.00002 2.85572 R4 2.80445 0.00314 -0.00009 -0.00018 -0.00027 2.80418 R5 1.95485 -0.00459 0.00008 -0.00002 0.00007 1.95493 R6 1.88902 0.00000 -0.00005 0.00001 -0.00004 1.88898 R7 2.77307 0.00001 -0.00014 0.00011 -0.00003 2.77304 R8 2.03943 0.00000 0.00000 -0.00003 -0.00002 2.03941 R9 2.04605 0.00000 -0.00001 0.00000 -0.00001 2.04604 R10 2.04533 0.00000 -0.00001 0.00001 -0.00001 2.04532 R11 2.04594 -0.00001 0.00005 -0.00005 -0.00001 2.04594 R12 2.04424 0.00000 0.00000 -0.00001 -0.00001 2.04423 R13 2.04266 0.00001 0.00000 0.00004 0.00004 2.04269 R14 1.82764 -0.00001 0.00000 0.00000 0.00000 1.82764 R15 2.54174 0.06590 0.00000 0.00000 0.00000 2.54174 A1 2.03912 -0.00203 -0.00004 -0.00005 -0.00009 2.03903 A2 1.98655 -0.00285 -0.00009 -0.00018 -0.00027 1.98628 A3 1.54246 0.00807 0.00014 0.00002 0.00015 1.54261 A4 1.97774 0.00285 0.00002 0.00006 0.00009 1.97783 A5 1.92875 -0.00245 0.00014 0.00006 0.00020 1.92895 A6 1.94328 -0.00311 -0.00015 0.00010 -0.00004 1.94324 A7 1.46064 0.01828 -0.00002 -0.00017 -0.00021 1.46043 A8 2.01462 0.00000 0.00020 0.00002 0.00022 2.01483 A9 2.04925 0.00001 0.00017 0.00002 0.00020 2.04944 A10 2.01625 0.00000 0.00004 0.00009 0.00013 2.01638 A11 1.89359 -0.00001 -0.00001 -0.00012 -0.00013 1.89346 A12 1.93479 0.00000 0.00000 0.00001 0.00000 1.93480 A13 1.91003 -0.00002 0.00000 0.00000 0.00000 1.91003 A14 1.91650 0.00001 -0.00004 0.00001 -0.00003 1.91647 A15 1.89790 0.00001 0.00005 0.00004 0.00009 1.89800 A16 1.91057 0.00001 0.00000 0.00006 0.00006 1.91063 A17 1.96408 -0.00002 0.00009 -0.00020 -0.00011 1.96397 A18 1.89824 0.00000 0.00002 -0.00001 0.00001 1.89825 A19 1.90003 0.00002 0.00001 0.00028 0.00029 1.90032 A20 1.91653 0.00000 -0.00005 0.00001 -0.00005 1.91648 A21 1.89178 0.00000 -0.00007 -0.00002 -0.00009 1.89169 A22 1.89186 -0.00001 0.00000 -0.00005 -0.00005 1.89182 A23 2.04811 -0.00005 -0.00035 -0.00021 -0.00056 2.04755 D1 1.94224 0.00062 0.00011 -0.00003 0.00008 1.94232 D2 -1.98320 -0.00045 0.00000 -0.00019 -0.00019 -1.98339 D3 -0.01668 -0.00056 -0.00011 -0.00010 -0.00021 -0.01689 D4 1.96500 -0.00365 0.00087 0.00054 0.00141 1.96641 D5 -0.50693 -0.00365 0.00027 0.00031 0.00058 -0.50635 D6 -0.39657 -0.00013 0.00103 0.00081 0.00184 -0.39473 D7 -2.86849 -0.00013 0.00043 0.00058 0.00101 -2.86749 D8 -2.59143 0.00379 0.00110 0.00057 0.00167 -2.58976 D9 1.21983 0.00379 0.00050 0.00034 0.00083 1.22066 D10 0.88909 0.00328 -0.00052 0.00040 -0.00012 0.88896 D11 2.99483 0.00328 -0.00057 0.00034 -0.00024 2.99460 D12 -1.17930 0.00328 -0.00057 0.00042 -0.00016 -1.17947 D13 -3.00850 0.00014 -0.00065 0.00019 -0.00046 -3.00896 D14 -0.90276 0.00014 -0.00071 0.00013 -0.00057 -0.90333 D15 1.20629 0.00014 -0.00071 0.00021 -0.00050 1.20580 D16 -0.82142 -0.00342 -0.00057 0.00041 -0.00015 -0.82157 D17 1.28433 -0.00342 -0.00062 0.00035 -0.00027 1.28406 D18 -2.88981 -0.00342 -0.00062 0.00043 -0.00019 -2.89000 D19 2.91061 0.00028 -0.00238 -0.00113 -0.00351 2.90710 D20 0.84879 -0.00042 -0.00241 -0.00109 -0.00351 0.84528 D21 -1.36534 0.00009 -0.00244 -0.00131 -0.00374 -1.36909 D22 1.12490 0.00000 -0.00026 0.00015 -0.00011 1.12479 D23 -3.03076 0.00000 -0.00025 0.00002 -0.00023 -3.03099 D24 -0.97264 0.00000 -0.00023 0.00012 -0.00012 -0.97276 D25 -1.34641 0.00000 -0.00092 -0.00005 -0.00097 -1.34738 D26 0.78111 -0.00001 -0.00091 -0.00018 -0.00109 0.78002 D27 2.83923 0.00000 -0.00089 -0.00009 -0.00098 2.83825 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003681 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-1.145538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380052 -0.046559 0.069428 2 8 0 -0.309802 0.948306 1.082030 3 7 0 0.782663 -0.808760 -0.154410 4 1 0 0.716601 -1.775259 0.092012 5 6 0 -1.640633 -0.878565 0.118167 6 1 0 -2.488938 -0.212571 0.157156 7 1 0 -1.715111 -1.516896 -0.753193 8 1 0 -1.635520 -1.488091 1.012541 9 6 0 2.073699 -0.170911 0.127934 10 1 0 2.198652 0.066110 1.176918 11 1 0 2.866517 -0.832027 -0.195436 12 1 0 2.142030 0.746632 -0.439421 13 8 0 -0.489740 1.041668 -0.933427 14 1 0 -0.366769 0.803013 -1.862563 15 1 0 -0.375592 1.602824 0.283612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421286 0.000000 3 N 1.408176 2.410300 0.000000 4 H 2.047330 3.074320 0.999604 0.000000 5 C 1.511183 2.457153 2.439577 2.522161 0.000000 6 H 2.117228 2.636600 3.340043 3.566751 1.079207 7 H 2.149646 3.379372 2.664371 2.587343 1.082720 8 H 2.131590 2.774596 2.769634 2.542107 1.082337 9 C 2.457597 2.800718 1.467428 2.101651 3.781155 10 H 2.808726 2.660755 2.131398 2.600795 4.093101 11 H 3.350720 3.858822 2.084388 2.365260 4.518287 12 H 2.692392 2.892571 2.085271 2.945200 4.154601 13 O 1.483909 2.025626 2.376964 3.231386 2.473398 14 H 2.110577 2.948726 2.614726 3.411970 2.893739 15 H 1.663238 1.034502 2.710933 3.555424 2.790160 6 7 8 9 10 6 H 0.000000 7 H 1.768843 0.000000 8 H 1.756973 1.767762 0.000000 9 C 4.562920 4.116205 4.034327 0.000000 10 H 4.805317 4.642066 4.140463 1.082663 0.000000 11 H 5.402679 4.665989 4.707225 1.081760 1.770889 12 H 4.766743 4.483252 4.622993 1.080947 1.754671 13 O 2.599861 2.842581 3.391059 3.027879 3.554254 14 H 3.100689 2.903568 3.889101 3.296436 4.045103 15 H 2.788886 3.549920 3.416506 3.028101 3.128293 11 12 13 14 15 11 H 0.000000 12 H 1.754016 0.000000 13 O 3.914055 2.693938 0.000000 14 H 3.988334 2.884889 0.967146 0.000000 15 H 4.082800 2.755769 1.345032 2.290381 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391115 0.085879 -0.042781 2 8 0 -0.331536 -0.825597 -1.131687 3 7 0 0.792200 0.783222 0.267764 4 1 0 0.766739 1.768308 0.099935 5 6 0 -1.619631 0.965859 -0.050439 6 1 0 -2.489941 0.337550 -0.162134 7 1 0 -1.692682 1.533830 0.868448 8 1 0 -1.570792 1.645229 -0.891584 9 6 0 2.066207 0.122307 -0.037917 10 1 0 2.208370 -0.033460 -1.099843 11 1 0 2.873919 0.724798 0.355540 12 1 0 2.087792 -0.840108 0.453750 13 8 0 -0.564175 -1.075141 0.865002 14 1 0 -0.455644 -0.917347 1.812997 15 1 0 -0.440240 -1.539725 -0.391148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9457489 2.9614968 2.6227947 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3316585827 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.08D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000007 0.000057 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4322753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.176109442 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003338 -0.000009661 -0.000076206 2 8 -0.000001124 0.000045206 0.000045387 3 7 0.000012423 0.000001347 0.000001459 4 1 -0.000001298 -0.000000015 -0.000009606 5 6 -0.000013343 -0.000010040 0.000008560 6 1 -0.000003404 0.000001873 -0.000004608 7 1 -0.000000949 -0.000001405 -0.000001860 8 1 0.000008866 0.000012178 0.000000186 9 6 0.000012048 0.000000575 0.000020332 10 1 -0.000003895 0.000000733 -0.000003252 11 1 -0.000000485 -0.000002764 -0.000004144 12 1 -0.000007661 -0.000002378 -0.000003859 13 8 -0.006491434 -0.031881724 -0.069059415 14 1 0.000003927 0.000002164 0.000003956 15 1 0.006489667 0.031843910 0.069083071 ------------------------------------------------------------------- Cartesian Forces: Max 0.069083071 RMS 0.016094456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065913105 RMS 0.008799160 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 9 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.62D-07 DEPred=-1.15D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.35D-03 DXMaxT set to 4.62D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00274 0.00498 0.00576 0.00901 0.01612 Eigenvalues --- 0.04087 0.05026 0.05826 0.06115 0.07274 Eigenvalues --- 0.07709 0.11754 0.13665 0.15431 0.15587 Eigenvalues --- 0.15965 0.16264 0.16870 0.17191 0.17381 Eigenvalues --- 0.18068 0.20022 0.23834 0.25981 0.30479 Eigenvalues --- 0.31357 0.35084 0.35606 0.35749 0.35874 Eigenvalues --- 0.36116 0.36216 0.36740 0.40790 0.46666 Eigenvalues --- 0.47576 0.49334 0.552691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.59160381D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34691 -0.41187 0.05489 0.00615 0.00393 Iteration 1 RMS(Cart)= 0.00042704 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68584 0.00988 0.00008 0.00008 0.00015 2.68599 R2 2.66107 0.00001 -0.00003 -0.00002 -0.00005 2.66102 R3 2.85572 0.00001 0.00001 0.00003 0.00004 2.85576 R4 2.80418 0.00322 -0.00010 -0.00002 -0.00012 2.80406 R5 1.95493 -0.00460 -0.00001 0.00001 0.00000 1.95493 R6 1.88898 0.00000 -0.00001 -0.00002 -0.00002 1.88895 R7 2.77304 0.00000 0.00001 -0.00004 -0.00003 2.77300 R8 2.03941 0.00000 -0.00001 0.00001 0.00000 2.03941 R9 2.04604 0.00000 0.00000 0.00001 0.00001 2.04605 R10 2.04532 -0.00001 0.00000 -0.00002 -0.00002 2.04530 R11 2.04594 0.00000 -0.00001 0.00000 -0.00001 2.04593 R12 2.04423 0.00000 0.00000 0.00001 0.00001 2.04424 R13 2.04269 0.00000 0.00001 -0.00001 0.00000 2.04270 R14 1.82764 0.00000 0.00000 0.00000 -0.00001 1.82764 R15 2.54174 0.06591 0.00000 0.00000 0.00000 2.54174 A1 2.03903 -0.00203 -0.00002 -0.00007 -0.00009 2.03894 A2 1.98628 -0.00283 -0.00009 -0.00002 -0.00010 1.98618 A3 1.54261 0.00805 0.00003 -0.00001 0.00002 1.54263 A4 1.97783 0.00284 0.00002 0.00006 0.00008 1.97791 A5 1.92895 -0.00246 0.00006 0.00002 0.00008 1.92904 A6 1.94324 -0.00311 0.00002 -0.00001 0.00001 1.94325 A7 1.46043 0.01830 -0.00008 0.00001 -0.00009 1.46035 A8 2.01483 0.00000 0.00004 0.00008 0.00012 2.01495 A9 2.04944 0.00000 0.00004 0.00003 0.00006 2.04950 A10 2.01638 0.00000 0.00003 0.00004 0.00008 2.01646 A11 1.89346 0.00000 -0.00005 0.00003 -0.00002 1.89345 A12 1.93480 0.00000 0.00000 0.00005 0.00006 1.93486 A13 1.91003 -0.00002 -0.00001 -0.00012 -0.00013 1.90990 A14 1.91647 0.00000 0.00000 -0.00002 -0.00002 1.91645 A15 1.89800 0.00001 0.00003 0.00002 0.00004 1.89804 A16 1.91063 0.00001 0.00003 0.00004 0.00006 1.91070 A17 1.96397 0.00000 -0.00005 0.00007 0.00001 1.96399 A18 1.89825 0.00000 0.00000 0.00001 0.00000 1.89825 A19 1.90032 -0.00001 0.00009 -0.00016 -0.00007 1.90025 A20 1.91648 0.00001 -0.00001 0.00005 0.00005 1.91653 A21 1.89169 0.00001 -0.00002 0.00002 0.00000 1.89169 A22 1.89182 0.00000 -0.00001 0.00002 0.00000 1.89182 A23 2.04755 0.00000 -0.00015 0.00004 -0.00011 2.04744 D1 1.94232 0.00061 -0.00005 -0.00003 -0.00008 1.94224 D2 -1.98339 -0.00045 -0.00015 -0.00003 -0.00018 -1.98356 D3 -0.01689 -0.00056 -0.00013 -0.00004 -0.00017 -0.01706 D4 1.96641 -0.00363 0.00029 0.00069 0.00098 1.96739 D5 -0.50635 -0.00363 0.00011 0.00047 0.00058 -0.50577 D6 -0.39473 -0.00014 0.00044 0.00072 0.00115 -0.39357 D7 -2.86749 -0.00014 0.00026 0.00050 0.00075 -2.86673 D8 -2.58976 0.00378 0.00035 0.00066 0.00101 -2.58876 D9 1.22066 0.00378 0.00017 0.00044 0.00061 1.22127 D10 0.88896 0.00327 0.00006 0.00032 0.00038 0.88934 D11 2.99460 0.00327 0.00003 0.00035 0.00038 2.99498 D12 -1.17947 0.00327 0.00006 0.00035 0.00041 -1.17905 D13 -3.00896 0.00015 -0.00005 0.00027 0.00021 -3.00875 D14 -0.90333 0.00015 -0.00008 0.00029 0.00022 -0.90311 D15 1.20580 0.00015 -0.00005 0.00030 0.00025 1.20604 D16 -0.82157 -0.00342 0.00006 0.00034 0.00040 -0.82117 D17 1.28406 -0.00342 0.00003 0.00037 0.00040 1.28446 D18 -2.89000 -0.00342 0.00006 0.00037 0.00043 -2.88957 D19 2.90710 0.00028 -0.00078 -0.00021 -0.00099 2.90611 D20 0.84528 -0.00040 -0.00078 -0.00014 -0.00092 0.84437 D21 -1.36909 0.00011 -0.00086 -0.00023 -0.00109 -1.37018 D22 1.12479 0.00000 0.00001 -0.00017 -0.00015 1.12464 D23 -3.03099 0.00000 -0.00003 -0.00005 -0.00008 -3.03107 D24 -0.97276 0.00000 0.00000 -0.00012 -0.00012 -0.97288 D25 -1.34738 0.00000 -0.00017 -0.00040 -0.00057 -1.34795 D26 0.78002 0.00000 -0.00021 -0.00029 -0.00050 0.77952 D27 2.83825 0.00000 -0.00018 -0.00036 -0.00053 2.83771 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.028593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380076 -0.046521 0.069211 2 8 0 -0.309695 0.948402 1.081857 3 7 0 0.782673 -0.808594 -0.154729 4 1 0 0.716572 -1.775285 0.090871 5 6 0 -1.640620 -0.878595 0.118368 6 1 0 -2.488950 -0.212623 0.157198 7 1 0 -1.715195 -1.517271 -0.752737 8 1 0 -1.635276 -1.487713 1.013004 9 6 0 2.073672 -0.170941 0.128141 10 1 0 2.198394 0.065739 1.177227 11 1 0 2.866525 -0.831982 -0.195308 12 1 0 2.142131 0.746785 -0.438906 13 8 0 -0.490107 1.041632 -0.933588 14 1 0 -0.366475 0.803030 -1.862647 15 1 0 -0.375568 1.602851 0.283385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421364 0.000000 3 N 1.408151 2.410279 0.000000 4 H 2.047372 3.074695 0.999591 0.000000 5 C 1.511203 2.457150 2.439637 2.522134 0.000000 6 H 2.117235 2.636688 3.340059 3.566747 1.079208 7 H 2.149708 3.379453 2.664428 2.586838 1.082724 8 H 2.131504 2.774268 2.769708 2.542482 1.082325 9 C 2.457606 2.800525 1.467411 2.101673 3.781115 10 H 2.808702 2.660583 2.131391 2.601026 4.092795 11 H 3.350722 3.858665 2.084378 2.365168 4.518287 12 H 2.692405 2.892200 2.085207 2.945119 4.154710 13 O 1.483843 2.025650 2.376957 3.231194 2.473371 14 H 2.110450 2.948637 2.614356 3.411295 2.894086 15 H 1.663225 1.034504 2.710818 3.555508 2.790190 6 7 8 9 10 6 H 0.000000 7 H 1.768837 0.000000 8 H 1.756991 1.767795 0.000000 9 C 4.562904 4.116316 4.034001 0.000000 10 H 4.805116 4.641859 4.139711 1.082660 0.000000 11 H 5.402682 4.666101 4.707039 1.081763 1.770919 12 H 4.766835 4.483682 4.622751 1.080949 1.754672 13 O 2.599682 2.842803 3.390903 3.028293 3.554707 14 H 3.101004 2.904263 3.889310 3.296388 4.045118 15 H 2.788952 3.550114 3.416255 3.028070 3.128409 11 12 13 14 15 11 H 0.000000 12 H 1.754022 0.000000 13 O 3.914392 2.694498 0.000000 14 H 3.988179 2.885014 0.967143 0.000000 15 H 4.082735 2.755605 1.345032 2.290251 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391097 0.085874 -0.042651 2 8 0 -0.331369 -0.825627 -1.131630 3 7 0 0.792259 0.783014 0.268077 4 1 0 0.766802 1.768233 0.101115 5 6 0 -1.619521 0.966013 -0.050760 6 1 0 -2.489884 0.337759 -0.162365 7 1 0 -1.692677 1.534324 0.867915 8 1 0 -1.570381 1.645015 -0.892168 9 6 0 2.066235 0.122289 -0.038062 10 1 0 2.208236 -0.033093 -1.100063 11 1 0 2.873983 0.724646 0.355535 12 1 0 2.087877 -0.840307 0.453254 13 8 0 -0.564603 -1.075077 0.865026 14 1 0 -0.455457 -0.917392 1.812966 15 1 0 -0.440231 -1.539707 -0.391064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9457511 2.9614212 2.6227820 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.3313087611 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.08D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000041 0.000036 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4322753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.176109552 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023391 -0.000009364 -0.000010970 2 8 0.000003250 0.000017317 0.000011945 3 7 0.000010074 -0.000012776 -0.000000988 4 1 -0.000005378 -0.000003633 -0.000002373 5 6 0.000006033 0.000000096 0.000002605 6 1 -0.000001193 -0.000000393 -0.000002583 7 1 -0.000000051 -0.000001037 -0.000000196 8 1 0.000000559 0.000002071 0.000001834 9 6 0.000007860 0.000010622 0.000004840 10 1 -0.000003048 -0.000002631 -0.000004270 11 1 -0.000002238 -0.000000088 -0.000000859 12 1 0.000005051 0.000002359 0.000000130 13 8 -0.006496808 -0.031855893 -0.069080488 14 1 -0.000001993 0.000001829 0.000000224 15 1 0.006501276 0.031851522 0.069081148 ------------------------------------------------------------------- Cartesian Forces: Max 0.069081148 RMS 0.016095626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065909941 RMS 0.008798752 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 9 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.10D-07 DEPred=-1.03D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.14D-03 DXMaxT set to 4.62D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00264 0.00448 0.00561 0.00898 0.01600 Eigenvalues --- 0.04002 0.04903 0.05827 0.06106 0.07339 Eigenvalues --- 0.07716 0.11710 0.13699 0.15441 0.15638 Eigenvalues --- 0.16000 0.16352 0.16903 0.17032 0.17645 Eigenvalues --- 0.18066 0.20779 0.23691 0.26437 0.29533 Eigenvalues --- 0.31701 0.33664 0.35627 0.35763 0.35879 Eigenvalues --- 0.36071 0.36143 0.36601 0.41073 0.45390 Eigenvalues --- 0.47381 0.49847 0.552561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.59133524D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21791 -0.12082 -0.20448 0.09269 0.01470 Iteration 1 RMS(Cart)= 0.00019689 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68599 0.00984 0.00011 -0.00003 0.00007 2.68606 R2 2.66102 0.00001 0.00001 0.00001 0.00002 2.66104 R3 2.85576 0.00000 0.00001 -0.00002 -0.00001 2.85575 R4 2.80406 0.00326 -0.00003 0.00002 -0.00001 2.80404 R5 1.95493 -0.00460 -0.00001 -0.00001 -0.00001 1.95492 R6 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 R7 2.77300 0.00001 0.00002 0.00000 0.00003 2.77303 R8 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 R9 2.04605 0.00000 0.00000 0.00000 0.00000 2.04606 R10 2.04530 0.00000 0.00000 0.00000 0.00000 2.04529 R11 2.04593 -0.00001 -0.00001 0.00000 -0.00002 2.04592 R12 2.04424 0.00000 0.00000 0.00000 0.00000 2.04423 R13 2.04270 0.00000 0.00000 0.00000 0.00001 2.04270 R14 1.82764 0.00000 0.00000 0.00000 0.00000 1.82763 R15 2.54174 0.06591 0.00000 0.00000 0.00000 2.54174 A1 2.03894 -0.00203 -0.00002 -0.00001 -0.00003 2.03892 A2 1.98618 -0.00282 -0.00003 0.00000 -0.00002 1.98615 A3 1.54263 0.00805 -0.00002 0.00001 -0.00001 1.54262 A4 1.97791 0.00283 0.00002 -0.00001 0.00001 1.97792 A5 1.92904 -0.00246 0.00000 0.00001 0.00002 1.92905 A6 1.94325 -0.00310 0.00003 0.00000 0.00004 1.94330 A7 1.46035 0.01832 -0.00003 0.00003 -0.00002 1.46032 A8 2.01495 0.00000 0.00000 0.00001 0.00001 2.01496 A9 2.04950 0.00000 -0.00001 0.00002 0.00001 2.04951 A10 2.01646 0.00000 0.00002 0.00003 0.00005 2.01651 A11 1.89345 0.00000 -0.00001 0.00003 0.00001 1.89346 A12 1.93486 0.00000 0.00001 0.00001 0.00002 1.93487 A13 1.90990 0.00000 -0.00003 -0.00001 -0.00004 1.90986 A14 1.91645 0.00000 0.00000 -0.00002 -0.00002 1.91644 A15 1.89804 0.00000 0.00001 0.00000 0.00001 1.89804 A16 1.91070 0.00000 0.00002 0.00000 0.00002 1.91072 A17 1.96399 -0.00001 -0.00003 0.00000 -0.00003 1.96396 A18 1.89825 0.00000 0.00000 -0.00003 -0.00003 1.89822 A19 1.90025 0.00001 0.00001 0.00004 0.00005 1.90030 A20 1.91653 0.00000 0.00002 -0.00001 0.00001 1.91654 A21 1.89169 0.00000 0.00001 0.00000 0.00001 1.89170 A22 1.89182 0.00000 0.00000 0.00000 -0.00001 1.89181 A23 2.04744 0.00000 0.00001 0.00000 0.00001 2.04745 D1 1.94224 0.00061 -0.00003 0.00004 0.00001 1.94225 D2 -1.98356 -0.00044 -0.00004 0.00001 -0.00004 -1.98360 D3 -0.01706 -0.00055 -0.00002 0.00002 0.00000 -0.01706 D4 1.96739 -0.00363 0.00015 0.00017 0.00032 1.96771 D5 -0.50577 -0.00363 0.00012 0.00008 0.00020 -0.50556 D6 -0.39357 -0.00014 0.00018 0.00020 0.00038 -0.39319 D7 -2.86673 -0.00014 0.00016 0.00010 0.00027 -2.86647 D8 -2.58876 0.00378 0.00012 0.00019 0.00031 -2.58845 D9 1.22127 0.00378 0.00010 0.00010 0.00019 1.22146 D10 0.88934 0.00327 0.00019 0.00015 0.00034 0.88968 D11 2.99498 0.00327 0.00020 0.00015 0.00034 2.99532 D12 -1.17905 0.00327 0.00021 0.00014 0.00035 -1.17870 D13 -3.00875 0.00015 0.00016 0.00012 0.00028 -3.00847 D14 -0.90311 0.00015 0.00016 0.00012 0.00028 -0.90283 D15 1.20604 0.00015 0.00018 0.00011 0.00029 1.20633 D16 -0.82117 -0.00342 0.00021 0.00013 0.00034 -0.82083 D17 1.28446 -0.00342 0.00021 0.00013 0.00034 1.28480 D18 -2.88957 -0.00342 0.00022 0.00012 0.00035 -2.88922 D19 2.90611 0.00028 0.00001 -0.00002 0.00000 2.90611 D20 0.84437 -0.00040 0.00004 -0.00001 0.00003 0.84439 D21 -1.37018 0.00012 -0.00001 -0.00001 -0.00003 -1.37020 D22 1.12464 0.00000 0.00002 0.00000 0.00002 1.12466 D23 -3.03107 0.00000 0.00002 -0.00003 -0.00001 -3.03108 D24 -0.97288 0.00000 0.00002 -0.00002 0.00000 -0.97288 D25 -1.34795 0.00000 0.00000 -0.00008 -0.00008 -1.34803 D26 0.77952 0.00000 0.00000 -0.00011 -0.00011 0.77941 D27 2.83771 0.00000 0.00000 -0.00011 -0.00010 2.83761 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.702630D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4214 -DE/DX = 0.0098 ! ! R2 R(1,3) 1.4082 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4838 -DE/DX = 0.0033 ! ! R5 R(2,15) 1.0345 -DE/DX = -0.0046 ! ! R6 R(3,4) 0.9996 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4674 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0792 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0827 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0823 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0827 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0818 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0809 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9671 -DE/DX = 0.0 ! ! R15 R(13,15) 1.345 -DE/DX = 0.0659 ! ! A1 A(2,1,3) 116.8228 -DE/DX = -0.002 ! ! A2 A(2,1,5) 113.7996 -DE/DX = -0.0028 ! ! A3 A(2,1,13) 88.386 -DE/DX = 0.008 ! ! A4 A(3,1,5) 113.3258 -DE/DX = 0.0028 ! ! A5 A(3,1,13) 110.5256 -DE/DX = -0.0025 ! ! A6 A(5,1,13) 111.3403 -DE/DX = -0.0031 ! ! A7 A(1,2,15) 83.6716 -DE/DX = 0.0183 ! ! A8 A(1,3,4) 115.4484 -DE/DX = 0.0 ! ! A9 A(1,3,9) 117.428 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5346 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.4865 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8591 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.4292 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.8047 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.7496 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.4749 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.5281 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.7619 -DE/DX = 0.0 ! ! A19 A(3,9,12) 108.8761 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.8089 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.3861 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.3931 -DE/DX = 0.0 ! ! A23 A(1,13,14) 117.3098 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 111.2822 -DE/DX = 0.0006 ! ! D2 D(5,1,2,15) -113.6499 -DE/DX = -0.0004 ! ! D3 D(13,1,2,15) -0.9776 -DE/DX = -0.0005 ! ! D4 D(2,1,3,4) 112.7232 -DE/DX = -0.0036 ! ! D5 D(2,1,3,9) -28.9784 -DE/DX = -0.0036 ! ! D6 D(5,1,3,4) -22.55 -DE/DX = -0.0001 ! ! D7 D(5,1,3,9) -164.2517 -DE/DX = -0.0001 ! ! D8 D(13,1,3,4) -148.3248 -DE/DX = 0.0038 ! ! D9 D(13,1,3,9) 69.9736 -DE/DX = 0.0038 ! ! D10 D(2,1,5,6) 50.9555 -DE/DX = 0.0033 ! ! D11 D(2,1,5,7) 171.5995 -DE/DX = 0.0033 ! ! D12 D(2,1,5,8) -67.5548 -DE/DX = 0.0033 ! ! D13 D(3,1,5,6) -172.3886 -DE/DX = 0.0002 ! ! D14 D(3,1,5,7) -51.7445 -DE/DX = 0.0002 ! ! D15 D(3,1,5,8) 69.1012 -DE/DX = 0.0002 ! ! D16 D(13,1,5,6) -47.0498 -DE/DX = -0.0034 ! ! D17 D(13,1,5,7) 73.5943 -DE/DX = -0.0034 ! ! D18 D(13,1,5,8) -165.5601 -DE/DX = -0.0034 ! ! D19 D(2,1,13,14) 166.5079 -DE/DX = 0.0003 ! ! D20 D(3,1,13,14) 48.3786 -DE/DX = -0.0004 ! ! D21 D(5,1,13,14) -78.5055 -DE/DX = 0.0001 ! ! D22 D(1,3,9,10) 64.4372 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -173.6676 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -55.7419 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -77.2319 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 44.6633 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 162.5889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01809004 RMS(Int)= 0.00871045 Iteration 2 RMS(Cart)= 0.00013152 RMS(Int)= 0.00870912 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00870912 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00870912 Iteration 1 RMS(Cart)= 0.00251997 RMS(Int)= 0.00121542 Iteration 2 RMS(Cart)= 0.00035202 RMS(Int)= 0.00128650 Iteration 3 RMS(Cart)= 0.00004925 RMS(Int)= 0.00130700 Iteration 4 RMS(Cart)= 0.00000689 RMS(Int)= 0.00131006 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00131049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380689 -0.040700 0.074048 2 8 0 -0.310625 0.952999 1.066742 3 7 0 0.779407 -0.806142 -0.152209 4 1 0 0.710433 -1.773018 0.091873 5 6 0 -1.636952 -0.879279 0.122099 6 1 0 -2.488652 -0.217726 0.162712 7 1 0 -1.708722 -1.516539 -0.750280 8 1 0 -1.628031 -1.490179 1.015488 9 6 0 2.072730 -0.173052 0.130363 10 1 0 2.199224 0.061584 1.179686 11 1 0 2.863120 -0.836152 -0.194890 12 1 0 2.143618 0.745330 -0.435329 13 8 0 -0.489204 1.057849 -0.909987 14 1 0 -0.366247 0.832154 -1.842354 15 1 0 -0.381406 1.561786 0.223385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406339 0.000000 3 N 1.408161 2.401789 0.000000 4 H 2.047386 3.069870 0.999591 0.000000 5 C 1.511198 2.451272 2.432979 2.511952 0.000000 6 H 2.117240 2.632806 3.335509 3.557822 1.079210 7 H 2.149718 3.369697 2.655774 2.574357 1.082726 8 H 2.131469 2.776204 2.761735 2.530114 1.082323 9 C 2.457631 2.797352 1.467424 2.101720 3.776316 10 H 2.808710 2.665843 2.131379 2.601077 4.089005 11 H 3.350726 3.855571 2.084366 2.365166 4.511428 12 H 2.692477 2.884900 2.085256 2.945171 4.152443 13 O 1.478820 1.987546 2.378668 3.233676 2.476891 14 H 2.105868 2.912136 2.617847 3.418683 2.898752 15 H 1.609430 1.042537 2.663765 3.511457 2.746899 6 7 8 9 10 6 H 0.000000 7 H 1.768830 0.000000 8 H 1.756995 1.767807 0.000000 9 C 4.561715 4.108511 4.026649 0.000000 10 H 4.805042 4.635438 4.133136 1.082652 0.000000 11 H 5.399239 4.655440 4.697148 1.081761 1.770917 12 H 4.768967 4.478366 4.618192 1.080951 1.754672 13 O 2.602991 2.853104 3.390697 3.026706 3.547806 14 H 3.102763 2.917400 3.892632 3.294034 4.038335 15 H 2.758774 3.490828 3.390575 3.006842 3.134449 11 12 13 14 15 11 H 0.000000 12 H 1.754018 0.000000 13 O 3.916207 2.693459 0.000000 14 H 3.990763 2.878659 0.967143 0.000000 15 H 4.056108 2.734273 1.245032 2.190861 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391360 0.085312 -0.043874 2 8 0 -0.336607 -0.817965 -1.120387 3 7 0 0.791939 0.779592 0.273451 4 1 0 0.766316 1.766382 0.116063 5 6 0 -1.612640 0.975363 -0.041289 6 1 0 -2.488192 0.355348 -0.158260 7 1 0 -1.680107 1.534713 0.883304 8 1 0 -1.559000 1.662598 -0.875707 9 6 0 2.065993 0.122002 -0.039113 10 1 0 2.207921 -0.023121 -1.102566 11 1 0 2.873665 0.720684 0.360201 12 1 0 2.087847 -0.845276 0.442917 13 8 0 -0.565556 -1.091242 0.834924 14 1 0 -0.455887 -0.954763 1.786087 15 1 0 -0.450784 -1.496114 -0.336832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9864212 2.9898340 2.6198715 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.3898107200 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.07D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005016 -0.000410 0.001146 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159078200 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165004 -0.017124646 0.006947979 2 8 0.001625423 -0.003457762 0.020975552 3 7 0.000805753 0.000944599 -0.002247025 4 1 -0.000149580 0.000127911 -0.000393877 5 6 -0.000930938 0.000580062 -0.001884200 6 1 -0.000254794 -0.000058741 0.000143798 7 1 -0.000294126 -0.000250739 0.000009118 8 1 0.000317608 0.000352874 0.000002819 9 6 -0.000161725 -0.000137673 0.000411225 10 1 -0.000054083 0.000101803 -0.000058838 11 1 0.000005378 0.000010591 -0.000041604 12 1 0.000232554 0.000079397 0.000070535 13 8 -0.009080924 -0.040998617 -0.101243412 14 1 -0.000230553 0.003656087 -0.001686788 15 1 0.008005004 0.056174857 0.078994717 ------------------------------------------------------------------- Cartesian Forces: Max 0.101243412 RMS 0.022260144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090777352 RMS 0.012588615 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 10 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00448 0.00561 0.00898 0.01600 Eigenvalues --- 0.03999 0.04893 0.05827 0.06105 0.07339 Eigenvalues --- 0.07716 0.11723 0.13709 0.15444 0.15651 Eigenvalues --- 0.16005 0.16355 0.16896 0.17034 0.17613 Eigenvalues --- 0.18070 0.20739 0.23722 0.26450 0.29540 Eigenvalues --- 0.31703 0.33648 0.35626 0.35763 0.35879 Eigenvalues --- 0.36071 0.36143 0.36598 0.41066 0.45386 Eigenvalues --- 0.47382 0.49581 0.552561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52669057D-03 EMin= 2.63728983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02556283 RMS(Int)= 0.00050925 Iteration 2 RMS(Cart)= 0.00060283 RMS(Int)= 0.00008092 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008091 Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 0.02361 0.00000 0.01808 0.01801 2.67561 R2 2.66104 0.00031 0.00000 -0.00875 -0.00875 2.65229 R3 2.85575 0.00057 0.00000 -0.00345 -0.00345 2.85230 R4 2.79457 0.01317 0.00000 0.05213 0.05211 2.84667 R5 1.97011 0.01428 0.00000 0.05748 0.05752 2.02763 R6 1.88895 -0.00021 0.00000 -0.00107 -0.00107 1.88789 R7 2.77303 0.00012 0.00000 -0.00182 -0.00182 2.77121 R8 2.03941 0.00017 0.00000 -0.00039 -0.00039 2.03902 R9 2.04606 0.00016 0.00000 0.00002 0.00002 2.04608 R10 2.04529 -0.00019 0.00000 0.00029 0.00029 2.04559 R11 2.04592 -0.00004 0.00000 -0.00026 -0.00026 2.04566 R12 2.04423 0.00001 0.00000 0.00004 0.00004 2.04427 R13 2.04270 0.00005 0.00000 -0.00015 -0.00015 2.04256 R14 1.82764 0.00074 0.00000 0.00008 0.00008 1.82772 R15 2.35277 0.09078 0.00000 0.00000 0.00000 2.35277 A1 2.04480 -0.00255 0.00000 0.00228 0.00198 2.04679 A2 1.99442 -0.00332 0.00000 0.01001 0.00977 2.00419 A3 1.51924 0.00984 0.00000 -0.00775 -0.00772 1.51152 A4 1.96962 0.00460 0.00000 0.01571 0.01545 1.98506 A5 1.93621 -0.00398 0.00000 -0.00788 -0.00780 1.92841 A6 1.95236 -0.00456 0.00000 -0.02246 -0.02232 1.93004 A7 1.40830 0.02691 0.00000 0.00958 0.00946 1.41775 A8 2.01496 0.00001 0.00000 0.00724 0.00709 2.02206 A9 2.04951 -0.00013 0.00000 0.00505 0.00492 2.05443 A10 2.01651 0.00004 0.00000 0.00551 0.00536 2.02187 A11 1.89346 0.00031 0.00000 0.00019 0.00019 1.89364 A12 1.93487 0.00063 0.00000 0.00076 0.00076 1.93564 A13 1.90986 -0.00080 0.00000 -0.00107 -0.00107 1.90879 A14 1.91644 -0.00025 0.00000 0.00041 0.00041 1.91685 A15 1.89804 0.00004 0.00000 0.00010 0.00010 1.89814 A16 1.91072 0.00007 0.00000 -0.00039 -0.00039 1.91032 A17 1.96396 -0.00006 0.00000 0.00013 0.00013 1.96409 A18 1.89822 -0.00004 0.00000 -0.00105 -0.00105 1.89717 A19 1.90030 0.00036 0.00000 0.00173 0.00173 1.90203 A20 1.91654 0.00005 0.00000 0.00066 0.00066 1.91720 A21 1.89170 -0.00017 0.00000 -0.00134 -0.00134 1.89036 A22 1.89181 -0.00013 0.00000 -0.00011 -0.00011 1.89170 A23 2.04745 0.00723 0.00000 0.04092 0.04092 2.08837 D1 1.94045 -0.00044 0.00000 -0.02075 -0.02071 1.91974 D2 -1.98230 0.00010 0.00000 0.01908 0.01906 -1.96323 D3 -0.01547 -0.00078 0.00000 -0.00803 -0.00805 -0.02353 D4 1.97828 -0.00353 0.00000 0.08289 0.08294 2.06122 D5 -0.49499 -0.00343 0.00000 0.05525 0.05526 -0.43974 D6 -0.39277 -0.00073 0.00000 0.04594 0.04593 -0.34683 D7 -2.86605 -0.00063 0.00000 0.01830 0.01825 -2.84779 D8 -2.59944 0.00497 0.00000 0.07004 0.07006 -2.52938 D9 1.21047 0.00508 0.00000 0.04240 0.04238 1.25285 D10 0.88020 0.00330 0.00000 -0.02895 -0.02908 0.85112 D11 2.98583 0.00357 0.00000 -0.02786 -0.02799 2.95785 D12 -1.18819 0.00353 0.00000 -0.02857 -0.02869 -1.21688 D13 -3.00891 0.00080 0.00000 0.00323 0.00333 -3.00558 D14 -0.90328 0.00107 0.00000 0.00432 0.00442 -0.89886 D15 1.20588 0.00103 0.00000 0.00362 0.00372 1.20960 D16 -0.81090 -0.00459 0.00000 -0.01304 -0.01301 -0.82391 D17 1.29474 -0.00432 0.00000 -0.01194 -0.01192 1.28282 D18 -2.87929 -0.00436 0.00000 -0.01265 -0.01262 -2.89191 D19 2.90527 0.00010 0.00000 -0.04284 -0.04292 2.86236 D20 0.84561 -0.00056 0.00000 -0.04101 -0.04090 0.80471 D21 -1.37058 0.00003 0.00000 -0.03815 -0.03818 -1.40876 D22 1.12466 -0.00009 0.00000 -0.00427 -0.00426 1.12041 D23 -3.03108 -0.00009 0.00000 -0.00408 -0.00407 -3.03515 D24 -0.97288 -0.00007 0.00000 -0.00384 -0.00383 -0.97671 D25 -1.34803 0.00003 0.00000 -0.03258 -0.03259 -1.38062 D26 0.77941 0.00002 0.00000 -0.03239 -0.03240 0.74701 D27 2.83761 0.00004 0.00000 -0.03215 -0.03216 2.80545 Item Value Threshold Converged? Maximum Force 0.021756 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.096902 0.001800 NO RMS Displacement 0.025692 0.001200 NO Predicted change in Energy=-1.308046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377916 -0.053940 0.084646 2 8 0 -0.300090 0.969572 1.059867 3 7 0 0.783930 -0.804190 -0.154388 4 1 0 0.719034 -1.781853 0.040594 5 6 0 -1.637363 -0.884203 0.136260 6 1 0 -2.484791 -0.218048 0.184721 7 1 0 -1.718166 -1.518268 -0.737671 8 1 0 -1.626085 -1.498445 1.027516 9 6 0 2.074775 -0.176658 0.146324 10 1 0 2.196850 0.036481 1.200606 11 1 0 2.866213 -0.833131 -0.189718 12 1 0 2.148886 0.753633 -0.398979 13 8 0 -0.511990 1.048977 -0.932615 14 1 0 -0.373020 0.854981 -1.869901 15 1 0 -0.382260 1.584006 0.184085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415871 0.000000 3 N 1.403531 2.407436 0.000000 4 H 2.047174 3.106102 0.999027 0.000000 5 C 1.509373 2.465325 2.439988 2.523398 0.000000 6 H 2.115625 2.636141 3.338127 3.568018 1.079001 7 H 2.148658 3.381040 2.666573 2.571987 1.082739 8 H 2.129207 2.801859 2.772555 2.560062 1.082478 9 C 2.456534 2.790769 1.466460 2.103774 3.778981 10 H 2.807661 2.669302 2.130511 2.614556 4.084321 11 H 3.347654 3.851841 2.082783 2.358706 4.515647 12 H 2.696441 2.858731 2.085603 2.943873 4.159888 13 O 1.506393 2.005291 2.391500 3.236689 2.479141 14 H 2.155554 2.932915 2.652238 3.434453 2.940749 15 H 1.640967 1.072975 2.679187 3.544353 2.769408 6 7 8 9 10 6 H 0.000000 7 H 1.768924 0.000000 8 H 1.757013 1.767698 0.000000 9 C 4.559916 4.119195 4.027405 0.000000 10 H 4.797350 4.636972 4.123201 1.082516 0.000000 11 H 5.399238 4.667568 4.701600 1.081783 1.771235 12 H 4.770307 4.497815 4.621379 1.080874 1.753647 13 O 2.597255 2.843170 3.401864 3.059027 3.593549 14 H 3.135672 2.953587 3.937488 3.334838 4.086831 15 H 2.769122 3.501197 3.429282 3.022976 3.174894 11 12 13 14 15 11 H 0.000000 12 H 1.753901 0.000000 13 O 3.937827 2.729882 0.000000 14 H 4.020618 2.921282 0.967188 0.000000 15 H 4.066307 2.726936 1.245032 2.179546 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386263 0.100938 -0.055125 2 8 0 -0.321498 -0.819800 -1.128781 3 7 0 0.798401 0.768989 0.291544 4 1 0 0.781366 1.763416 0.197322 5 6 0 -1.606957 0.988695 -0.054179 6 1 0 -2.480049 0.370354 -0.194205 7 1 0 -1.688101 1.532952 0.878304 8 1 0 -1.541524 1.689823 -0.876308 9 6 0 2.070155 0.117333 -0.037835 10 1 0 2.216109 0.007937 -1.104873 11 1 0 2.877886 0.699158 0.385610 12 1 0 2.087400 -0.866317 0.409853 13 8 0 -0.599095 -1.093087 0.838310 14 1 0 -0.481510 -1.002638 1.794053 15 1 0 -0.457246 -1.516301 -0.323961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9339328 2.9687828 2.6055158 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2585590733 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.09D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003017 0.004128 0.002993 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322766. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.160552249 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196942 0.000016948 0.002507519 2 8 0.000961765 -0.003224223 0.004475211 3 7 -0.000065437 0.000252061 0.000376001 4 1 -0.000209919 -0.000160609 -0.000448113 5 6 -0.000361209 -0.000247568 -0.000073797 6 1 0.000055035 0.000000672 0.000000263 7 1 -0.000119881 -0.000084514 -0.000011411 8 1 0.000056472 0.000088841 0.000012057 9 6 0.000209596 0.000179506 0.000076797 10 1 -0.000094939 -0.000031048 -0.000055129 11 1 0.000012963 0.000007378 0.000036440 12 1 0.000129657 0.000059592 -0.000012461 13 8 -0.009769464 -0.038447366 -0.084102834 14 1 0.000153869 0.000615492 -0.000093310 15 1 0.008844551 0.040974839 0.077312767 ------------------------------------------------------------------- Cartesian Forces: Max 0.084102834 RMS 0.019102224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078145516 RMS 0.010443180 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 10 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-03 DEPred=-1.31D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 7.7751D-01 6.0258D-01 Trust test= 1.13D+00 RLast= 2.01D-01 DXMaxT set to 6.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00449 0.00562 0.00895 0.01577 Eigenvalues --- 0.03982 0.04730 0.05826 0.06080 0.07336 Eigenvalues --- 0.07713 0.12298 0.13865 0.15317 0.15693 Eigenvalues --- 0.15996 0.16337 0.16513 0.17041 0.17652 Eigenvalues --- 0.18019 0.20633 0.23808 0.26165 0.27409 Eigenvalues --- 0.30326 0.34273 0.35637 0.35763 0.35878 Eigenvalues --- 0.36067 0.36135 0.36614 0.41219 0.45353 Eigenvalues --- 0.47410 0.49028 0.552591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.39135357D-04 EMin= 2.57388068D-03 Quartic linear search produced a step of 0.28375. Iteration 1 RMS(Cart)= 0.04246260 RMS(Int)= 0.00145812 Iteration 2 RMS(Cart)= 0.00147213 RMS(Int)= 0.00018525 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00018525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018525 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67561 0.01116 0.00511 -0.01113 -0.00607 2.66954 R2 2.65229 -0.00017 -0.00248 -0.00548 -0.00796 2.64432 R3 2.85230 0.00044 -0.00098 0.00394 0.00296 2.85526 R4 2.84667 0.00654 0.01478 0.01195 0.02672 2.87339 R5 2.02763 -0.00171 0.01632 0.00755 0.02389 2.05152 R6 1.88789 0.00008 -0.00030 -0.00162 -0.00192 1.88597 R7 2.77121 0.00033 -0.00052 -0.00218 -0.00270 2.76851 R8 2.03902 -0.00004 -0.00011 -0.00067 -0.00078 2.03824 R9 2.04608 0.00007 0.00001 0.00047 0.00047 2.04655 R10 2.04559 -0.00004 0.00008 -0.00039 -0.00030 2.04528 R11 2.04566 -0.00007 -0.00007 -0.00034 -0.00042 2.04524 R12 2.04427 -0.00001 0.00001 -0.00004 -0.00003 2.04424 R13 2.04256 0.00007 -0.00004 0.00126 0.00122 2.04378 R14 1.82772 -0.00001 0.00002 -0.00074 -0.00071 1.82701 R15 2.35277 0.07815 0.00000 0.00000 0.00000 2.35277 A1 2.04679 -0.00282 0.00056 -0.00699 -0.00653 2.04025 A2 2.00419 -0.00336 0.00277 0.00317 0.00590 2.01009 A3 1.51152 0.01045 -0.00219 0.00781 0.00564 1.51716 A4 1.98506 0.00380 0.00438 0.00196 0.00625 1.99131 A5 1.92841 -0.00331 -0.00221 0.00261 0.00043 1.92884 A6 1.93004 -0.00413 -0.00633 -0.00794 -0.01422 1.91582 A7 1.41775 0.02071 0.00268 -0.00612 -0.00353 1.41423 A8 2.02206 -0.00005 0.00201 0.01290 0.01404 2.03610 A9 2.05443 -0.00008 0.00140 0.00803 0.00865 2.06308 A10 2.02187 0.00017 0.00152 0.01477 0.01543 2.03730 A11 1.89364 -0.00007 0.00005 -0.00261 -0.00255 1.89109 A12 1.93564 0.00024 0.00022 0.00355 0.00376 1.93940 A13 1.90879 -0.00016 -0.00030 -0.00097 -0.00128 1.90751 A14 1.91685 -0.00005 0.00012 -0.00277 -0.00265 1.91420 A15 1.89814 0.00005 0.00003 0.00164 0.00167 1.89981 A16 1.91032 -0.00001 -0.00011 0.00111 0.00099 1.91132 A17 1.96409 -0.00018 0.00004 -0.00132 -0.00128 1.96281 A18 1.89717 0.00003 -0.00030 -0.00057 -0.00087 1.89630 A19 1.90203 0.00021 0.00049 0.00588 0.00637 1.90840 A20 1.91720 0.00002 0.00019 -0.00136 -0.00117 1.91602 A21 1.89036 -0.00002 -0.00038 -0.00110 -0.00148 1.88887 A22 1.89170 -0.00007 -0.00003 -0.00150 -0.00153 1.89016 A23 2.08837 0.00106 0.01161 -0.00686 0.00475 2.09313 D1 1.91974 0.00085 -0.00588 0.00400 -0.00186 1.91788 D2 -1.96323 -0.00054 0.00541 0.00260 0.00799 -1.95525 D3 -0.02353 -0.00055 -0.00229 -0.00213 -0.00441 -0.02793 D4 2.06122 -0.00437 0.02353 0.11149 0.13509 2.19631 D5 -0.43974 -0.00448 0.01568 0.05168 0.06730 -0.37243 D6 -0.34683 -0.00010 0.01303 0.11232 0.12542 -0.22142 D7 -2.84779 -0.00021 0.00518 0.05251 0.05763 -2.79017 D8 -2.52938 0.00514 0.01988 0.11932 0.13926 -2.39012 D9 1.25285 0.00503 0.01202 0.05952 0.07147 1.32432 D10 0.85112 0.00426 -0.00825 -0.00094 -0.00926 0.84185 D11 2.95785 0.00430 -0.00794 -0.00385 -0.01187 2.94598 D12 -1.21688 0.00434 -0.00814 -0.00085 -0.00906 -1.22594 D13 -3.00558 0.00023 0.00094 -0.00615 -0.00516 -3.01074 D14 -0.89886 0.00026 0.00125 -0.00906 -0.00776 -0.90662 D15 1.20960 0.00030 0.00105 -0.00606 -0.00496 1.20464 D16 -0.82391 -0.00458 -0.00369 -0.00751 -0.01118 -0.83508 D17 1.28282 -0.00454 -0.00338 -0.01042 -0.01378 1.26904 D18 -2.89191 -0.00450 -0.00358 -0.00742 -0.01097 -2.90288 D19 2.86236 0.00007 -0.01218 -0.08534 -0.09753 2.76482 D20 0.80471 -0.00055 -0.01161 -0.08122 -0.09278 0.71193 D21 -1.40876 0.00005 -0.01083 -0.07980 -0.09067 -1.49943 D22 1.12041 0.00002 -0.00121 -0.00953 -0.01066 1.10975 D23 -3.03515 -0.00005 -0.00116 -0.01251 -0.01358 -3.04873 D24 -0.97671 0.00001 -0.00109 -0.01130 -0.01231 -0.98902 D25 -1.38062 -0.00002 -0.00925 -0.06866 -0.07799 -1.45861 D26 0.74701 -0.00008 -0.00919 -0.07164 -0.08092 0.66610 D27 2.80545 -0.00003 -0.00912 -0.07043 -0.07964 2.72581 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.218723 0.001800 NO RMS Displacement 0.042440 0.001200 NO Predicted change in Energy=-1.454519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378078 -0.049518 0.081040 2 8 0 -0.285416 0.986726 1.036664 3 7 0 0.785109 -0.786196 -0.168735 4 1 0 0.716149 -1.777414 -0.075149 5 6 0 -1.633270 -0.886824 0.160761 6 1 0 -2.481083 -0.222866 0.221798 7 1 0 -1.732129 -1.525516 -0.708243 8 1 0 -1.600786 -1.495649 1.055014 9 6 0 2.074868 -0.180357 0.171553 10 1 0 2.179994 -0.000840 1.233666 11 1 0 2.865425 -0.835540 -0.168995 12 1 0 2.172957 0.765974 -0.342766 13 8 0 -0.552861 1.041018 -0.964044 14 1 0 -0.358861 0.854705 -1.892685 15 1 0 -0.394013 1.591211 0.141469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412659 0.000000 3 N 1.399316 2.396302 0.000000 4 H 2.051182 3.143204 0.998012 0.000000 5 C 1.510941 2.468624 2.442795 2.523602 0.000000 6 H 2.114827 2.635920 3.337345 3.567505 1.078589 7 H 2.152902 3.383642 2.678460 2.541323 1.082990 8 H 2.129538 2.809399 2.773695 2.593231 1.082317 9 C 2.458101 2.771541 1.465031 2.111297 3.774851 10 H 2.806181 2.663146 2.128196 2.648029 4.059197 11 H 3.346739 3.834328 2.080901 2.348473 4.511056 12 H 2.711534 2.827571 2.089411 2.943251 4.180029 13 O 1.520533 2.019234 2.400290 3.216221 2.479727 14 H 2.171078 2.933242 2.640687 3.374483 2.978873 15 H 1.641919 1.085619 2.671820 3.553451 2.770702 6 7 8 9 10 6 H 0.000000 7 H 1.767146 0.000000 8 H 1.757597 1.768394 0.000000 9 C 4.556427 4.132399 4.002616 0.000000 10 H 4.774811 4.626052 4.069481 1.082295 0.000000 11 H 5.395669 4.680209 4.677712 1.081766 1.770310 12 H 4.791307 4.542487 4.616261 1.081520 1.753052 13 O 2.592618 2.836055 3.407261 3.112282 3.658401 14 H 3.183713 2.992361 3.969316 3.354917 4.117258 15 H 2.766440 3.496649 3.437960 3.038871 3.217614 11 12 13 14 15 11 H 0.000000 12 H 1.753441 0.000000 13 O 3.979731 2.809220 0.000000 14 H 4.027910 2.969886 0.966811 0.000000 15 H 4.075470 2.739496 1.245032 2.163668 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381976 0.103748 -0.058206 2 8 0 -0.298918 -0.810184 -1.132188 3 7 0 0.803845 0.740712 0.324143 4 1 0 0.787149 1.738163 0.353112 5 6 0 -1.590481 1.010427 -0.077984 6 1 0 -2.466136 0.405375 -0.252610 7 1 0 -1.695315 1.541430 0.860053 8 1 0 -1.490246 1.722281 -0.887075 9 6 0 2.076054 0.113352 -0.042217 10 1 0 2.217694 0.060837 -1.113918 11 1 0 2.882185 0.678298 0.406343 12 1 0 2.105992 -0.893069 0.352635 13 8 0 -0.654049 -1.096436 0.834853 14 1 0 -0.491149 -1.036726 1.785968 15 1 0 -0.474936 -1.513782 -0.324391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9163114 2.9515285 2.5988333 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.8274941327 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.005789 0.006066 0.004927 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322750. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.160752592 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197862 -0.001469246 0.000032560 2 8 0.000062330 -0.001352319 -0.000919282 3 7 -0.000337203 0.000003047 0.000888651 4 1 0.000138993 -0.000112851 0.000017780 5 6 0.000326864 0.000392602 0.000140158 6 1 -0.000162332 0.000045621 -0.000020208 7 1 0.000202962 0.000068429 0.000007064 8 1 0.000079148 -0.000006479 0.000041321 9 6 0.000627168 0.000247842 -0.000241386 10 1 -0.000113342 -0.000071696 -0.000067747 11 1 0.000041011 -0.000076105 0.000026674 12 1 -0.000096372 -0.000202524 0.000102249 13 8 -0.011469002 -0.035974975 -0.074245758 14 1 0.000238539 -0.000130960 0.000228663 15 1 0.010659098 0.038639616 0.074009262 ------------------------------------------------------------------- Cartesian Forces: Max 0.074245758 RMS 0.017656653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072887399 RMS 0.009716863 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 10 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-04 DEPred=-1.45D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.0134D+00 1.0192D+00 Trust test= 1.38D+00 RLast= 3.40D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 Eigenvalues --- 0.00167 0.00445 0.00563 0.00900 0.01540 Eigenvalues --- 0.03967 0.04784 0.05808 0.06132 0.07329 Eigenvalues --- 0.07691 0.12310 0.14183 0.14935 0.15698 Eigenvalues --- 0.16040 0.16370 0.16427 0.17055 0.17669 Eigenvalues --- 0.18070 0.21093 0.23458 0.26186 0.30227 Eigenvalues --- 0.30895 0.35015 0.35659 0.35763 0.35896 Eigenvalues --- 0.36104 0.36250 0.36800 0.41608 0.45376 Eigenvalues --- 0.47435 0.48578 0.553091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.14084705D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11088 -0.11088 Iteration 1 RMS(Cart)= 0.01161788 RMS(Int)= 0.00015605 Iteration 2 RMS(Cart)= 0.00015609 RMS(Int)= 0.00004122 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004122 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66954 0.00948 -0.00067 -0.00325 -0.00395 2.66559 R2 2.64432 0.00020 -0.00088 -0.00103 -0.00192 2.64241 R3 2.85526 -0.00064 0.00033 -0.00292 -0.00259 2.85268 R4 2.87339 0.00382 0.00296 0.00632 0.00927 2.88266 R5 2.05152 -0.00422 0.00265 0.00619 0.00885 2.06037 R6 1.88597 0.00010 -0.00021 -0.00022 -0.00043 1.88554 R7 2.76851 0.00032 -0.00030 -0.00001 -0.00031 2.76820 R8 2.03824 0.00015 -0.00009 0.00032 0.00024 2.03848 R9 2.04655 -0.00006 0.00005 -0.00004 0.00002 2.04657 R10 2.04528 0.00004 -0.00003 0.00014 0.00011 2.04539 R11 2.04524 -0.00009 -0.00005 -0.00042 -0.00047 2.04477 R12 2.04424 0.00007 0.00000 0.00017 0.00016 2.04440 R13 2.04378 -0.00023 0.00014 -0.00043 -0.00029 2.04349 R14 1.82701 -0.00015 -0.00008 -0.00014 -0.00022 1.82679 R15 2.35277 0.07289 0.00000 0.00000 0.00000 2.35277 A1 2.04025 -0.00228 -0.00072 -0.00172 -0.00244 2.03781 A2 2.01009 -0.00249 0.00065 0.00095 0.00161 2.01170 A3 1.51716 0.00812 0.00063 -0.00331 -0.00269 1.51447 A4 1.99131 0.00272 0.00069 0.00054 0.00122 1.99253 A5 1.92884 -0.00184 0.00005 0.00500 0.00505 1.93389 A6 1.91582 -0.00359 -0.00158 -0.00192 -0.00349 1.91233 A7 1.41423 0.02167 -0.00039 0.00738 0.00694 1.42117 A8 2.03610 -0.00011 0.00156 0.00291 0.00428 2.04038 A9 2.06308 0.00051 0.00096 0.00411 0.00489 2.06797 A10 2.03730 -0.00031 0.00171 0.00159 0.00311 2.04041 A11 1.89109 0.00017 -0.00028 0.00066 0.00038 1.89147 A12 1.93940 -0.00030 0.00042 -0.00195 -0.00154 1.93786 A13 1.90751 -0.00008 -0.00014 -0.00073 -0.00087 1.90664 A14 1.91420 0.00007 -0.00029 0.00034 0.00005 1.91425 A15 1.89981 0.00002 0.00019 0.00140 0.00159 1.90140 A16 1.91132 0.00013 0.00011 0.00034 0.00045 1.91177 A17 1.96281 -0.00018 -0.00014 -0.00180 -0.00194 1.96087 A18 1.89630 0.00004 -0.00010 -0.00054 -0.00064 1.89566 A19 1.90840 -0.00006 0.00071 0.00108 0.00179 1.91019 A20 1.91602 0.00004 -0.00013 0.00027 0.00014 1.91617 A21 1.88887 0.00009 -0.00016 0.00037 0.00021 1.88908 A22 1.89016 0.00007 -0.00017 0.00071 0.00054 1.89071 A23 2.09313 -0.00043 0.00053 -0.00093 -0.00040 2.09273 D1 1.91788 0.00084 -0.00021 0.00122 0.00102 1.91889 D2 -1.95525 -0.00065 0.00089 0.00117 0.00205 -1.95320 D3 -0.02793 -0.00101 -0.00049 -0.00245 -0.00294 -0.03088 D4 2.19631 -0.00380 0.01498 0.02323 0.03824 2.23455 D5 -0.37243 -0.00385 0.00746 0.00754 0.01499 -0.35744 D6 -0.22142 -0.00023 0.01391 0.02311 0.03703 -0.18438 D7 -2.79017 -0.00028 0.00639 0.00741 0.01379 -2.77638 D8 -2.39012 0.00395 0.01544 0.02128 0.03673 -2.35339 D9 1.32432 0.00390 0.00792 0.00559 0.01348 1.33780 D10 0.84185 0.00343 -0.00103 0.00023 -0.00081 0.84104 D11 2.94598 0.00345 -0.00132 -0.00013 -0.00145 2.94453 D12 -1.22594 0.00336 -0.00100 -0.00143 -0.00244 -1.22839 D13 -3.01074 -0.00004 -0.00057 -0.00078 -0.00135 -3.01210 D14 -0.90662 -0.00002 -0.00086 -0.00114 -0.00199 -0.90861 D15 1.20464 -0.00011 -0.00055 -0.00244 -0.00298 1.20166 D16 -0.83508 -0.00329 -0.00124 0.00472 0.00349 -0.83160 D17 1.26904 -0.00327 -0.00153 0.00436 0.00285 1.27189 D18 -2.90288 -0.00336 -0.00122 0.00306 0.00186 -2.90103 D19 2.76482 0.00006 -0.01081 -0.03040 -0.04122 2.72360 D20 0.71193 -0.00043 -0.01029 -0.02792 -0.03820 0.67373 D21 -1.49943 0.00002 -0.01005 -0.03083 -0.04088 -1.54031 D22 1.10975 0.00005 -0.00118 -0.00148 -0.00265 1.10710 D23 -3.04873 0.00001 -0.00151 -0.00268 -0.00418 -3.05291 D24 -0.98902 0.00009 -0.00136 -0.00152 -0.00287 -0.99189 D25 -1.45861 -0.00007 -0.00865 -0.01761 -0.02627 -1.48488 D26 0.66610 -0.00010 -0.00897 -0.01881 -0.02780 0.63830 D27 2.72581 -0.00003 -0.00883 -0.01765 -0.02650 2.69931 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.054346 0.001800 NO RMS Displacement 0.011620 0.001200 NO Predicted change in Energy=-2.986269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379752 -0.049337 0.079426 2 8 0 -0.284466 0.990934 1.027298 3 7 0 0.784579 -0.782410 -0.169944 4 1 0 0.715632 -1.775616 -0.103908 5 6 0 -1.631388 -0.888638 0.167677 6 1 0 -2.480952 -0.226770 0.229293 7 1 0 -1.731040 -1.530223 -0.699112 8 1 0 -1.592219 -1.494416 1.063797 9 6 0 2.075361 -0.182972 0.177033 10 1 0 2.175751 -0.009120 1.240294 11 1 0 2.864103 -0.840965 -0.162578 12 1 0 2.180541 0.765118 -0.332295 13 8 0 -0.568752 1.041066 -0.970463 14 1 0 -0.349050 0.863273 -1.894919 15 1 0 -0.400344 1.598990 0.129747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410569 0.000000 3 N 1.398302 2.391860 0.000000 4 H 2.052684 3.151764 0.997784 0.000000 5 C 1.509571 2.466969 2.441755 2.523685 0.000000 6 H 2.113997 2.635179 3.336438 3.567645 1.078715 7 H 2.150610 3.380725 2.677235 2.529958 1.082998 8 H 2.127749 2.808650 2.770964 2.601688 1.082374 9 C 2.460684 2.769438 1.464867 2.112891 3.773333 10 H 2.807103 2.664234 2.126525 2.656941 4.051958 11 H 3.347810 3.832120 2.080361 2.343703 4.507857 12 H 2.718078 2.824136 2.090433 2.941674 4.185174 13 O 1.525440 2.018510 2.407779 3.214694 2.479580 14 H 2.175279 2.925717 2.639872 3.362291 2.994643 15 H 1.649224 1.090302 2.676737 3.562016 2.775825 6 7 8 9 10 6 H 0.000000 7 H 1.767284 0.000000 8 H 1.758741 1.768728 0.000000 9 C 4.556823 4.131756 3.994669 0.000000 10 H 4.770155 4.619314 4.053992 1.082047 0.000000 11 H 5.394479 4.677423 4.667954 1.081852 1.770266 12 H 4.798827 4.550122 4.613923 1.081366 1.752857 13 O 2.589080 2.834797 3.407987 3.131509 3.677314 14 H 3.200855 3.011424 3.982231 3.356395 4.118890 15 H 2.769881 3.499963 3.444152 3.050695 3.233512 11 12 13 14 15 11 H 0.000000 12 H 1.753729 0.000000 13 O 3.997401 2.835844 0.000000 14 H 4.028621 2.974938 0.966694 0.000000 15 H 4.086006 2.751325 1.245032 2.154805 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380946 0.106310 -0.057864 2 8 0 -0.297384 -0.804508 -1.131704 3 7 0 0.807784 0.731236 0.331542 4 1 0 0.794371 1.726844 0.396021 5 6 0 -1.581260 1.021462 -0.081262 6 1 0 -2.460821 0.424043 -0.263162 7 1 0 -1.686484 1.548601 0.858918 8 1 0 -1.469288 1.736155 -0.886376 9 6 0 2.079690 0.108234 -0.042570 10 1 0 2.219285 0.069701 -1.114883 11 1 0 2.885662 0.668925 0.411785 12 1 0 2.111356 -0.902944 0.339359 13 8 0 -0.674957 -1.099417 0.829125 14 1 0 -0.488686 -1.057448 1.776774 15 1 0 -0.486063 -1.517171 -0.328418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9145762 2.9480805 2.5932633 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.7191193969 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002706 0.001445 0.002777 Ang= -0.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322793. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.160775760 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468098 0.000445344 0.000214777 2 8 0.000281417 -0.000109448 0.000461629 3 7 -0.000507169 0.000264707 0.000356906 4 1 0.000049173 -0.000036201 0.000000523 5 6 -0.000052013 0.000125923 -0.000114119 6 1 -0.000051345 -0.000119572 -0.000009461 7 1 -0.000044735 -0.000029929 0.000050405 8 1 -0.000023020 0.000028393 -0.000019239 9 6 0.000191832 0.000072197 -0.000172080 10 1 0.000037175 0.000010901 0.000029950 11 1 0.000016119 0.000016388 0.000049748 12 1 -0.000024123 -0.000067534 0.000040914 13 8 -0.011463047 -0.035758000 -0.073627149 14 1 0.000064605 -0.000328331 -0.000003865 15 1 0.011057032 0.035485163 0.072741061 ------------------------------------------------------------------- Cartesian Forces: Max 0.073627149 RMS 0.017323836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071012549 RMS 0.009459277 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 10 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.32D-05 DEPred=-2.99D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.7044D+00 3.3174D-01 Trust test= 7.76D-01 RLast= 1.11D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00139 0.00446 0.00572 0.00898 0.01492 Eigenvalues --- 0.03921 0.04778 0.05810 0.06137 0.07338 Eigenvalues --- 0.07681 0.12639 0.14330 0.15252 0.15693 Eigenvalues --- 0.16100 0.16172 0.16539 0.17139 0.17715 Eigenvalues --- 0.18112 0.20346 0.22468 0.25754 0.30309 Eigenvalues --- 0.32239 0.35363 0.35763 0.35792 0.35954 Eigenvalues --- 0.36116 0.36338 0.37051 0.41740 0.45983 Eigenvalues --- 0.47440 0.55203 0.632471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.94677655D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.75250 0.35001 -0.10251 Iteration 1 RMS(Cart)= 0.00167470 RMS(Int)= 0.00002759 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00002701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002701 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66559 0.00976 0.00036 -0.00117 -0.00083 2.66476 R2 2.64241 -0.00039 -0.00034 -0.00114 -0.00148 2.64092 R3 2.85268 0.00013 0.00094 -0.00054 0.00041 2.85308 R4 2.88266 0.00466 0.00044 0.00344 0.00388 2.88654 R5 2.06037 -0.00633 0.00026 0.00004 0.00031 2.06068 R6 1.88554 0.00003 -0.00009 -0.00003 -0.00012 1.88542 R7 2.76820 0.00020 -0.00020 0.00036 0.00016 2.76836 R8 2.03848 -0.00003 -0.00014 -0.00001 -0.00015 2.03833 R9 2.04657 -0.00002 0.00004 -0.00001 0.00003 2.04660 R10 2.04539 -0.00003 -0.00006 0.00002 -0.00004 2.04535 R11 2.04477 0.00003 0.00007 0.00000 0.00008 2.04485 R12 2.04440 -0.00001 -0.00004 0.00002 -0.00003 2.04438 R13 2.04349 -0.00008 0.00020 -0.00037 -0.00017 2.04331 R14 1.82679 0.00008 -0.00002 0.00006 0.00004 1.82683 R15 2.35277 0.07101 0.00000 0.00000 0.00000 2.35277 A1 2.03781 -0.00254 -0.00007 -0.00138 -0.00144 2.03637 A2 2.01170 -0.00284 0.00021 0.00068 0.00089 2.01259 A3 1.51447 0.00922 0.00124 0.00028 0.00151 1.51598 A4 1.99253 0.00325 0.00034 0.00009 0.00043 1.99296 A5 1.93389 -0.00256 -0.00121 0.00178 0.00057 1.93447 A6 1.91233 -0.00388 -0.00059 -0.00130 -0.00189 1.91044 A7 1.42117 0.01785 -0.00208 -0.00033 -0.00244 1.41873 A8 2.04038 -0.00002 0.00038 0.00107 0.00132 2.04170 A9 2.06797 0.00012 -0.00033 0.00171 0.00127 2.06924 A10 2.04041 -0.00007 0.00081 0.00033 0.00102 2.04143 A11 1.89147 0.00017 -0.00036 0.00097 0.00061 1.89208 A12 1.93786 0.00007 0.00077 -0.00012 0.00064 1.93851 A13 1.90664 -0.00003 0.00008 -0.00019 -0.00010 1.90654 A14 1.91425 -0.00010 -0.00028 -0.00021 -0.00049 1.91375 A15 1.90140 -0.00007 -0.00022 -0.00005 -0.00027 1.90112 A16 1.91177 -0.00004 -0.00001 -0.00038 -0.00039 1.91138 A17 1.96087 0.00004 0.00035 -0.00030 0.00004 1.96091 A18 1.89566 0.00005 0.00007 0.00007 0.00014 1.89580 A19 1.91019 -0.00003 0.00021 0.00010 0.00031 1.91050 A20 1.91617 -0.00005 -0.00016 -0.00027 -0.00043 1.91574 A21 1.88908 -0.00001 -0.00020 0.00005 -0.00015 1.88893 A22 1.89071 0.00000 -0.00029 0.00037 0.00008 1.89079 A23 2.09273 -0.00059 0.00059 -0.00329 -0.00270 2.09003 D1 1.91889 0.00075 -0.00044 0.00224 0.00180 1.92069 D2 -1.95320 -0.00061 0.00031 0.00152 0.00183 -1.95137 D3 -0.03088 -0.00080 0.00028 0.00028 0.00056 -0.03031 D4 2.23455 -0.00414 0.00438 0.00166 0.00606 2.24061 D5 -0.35744 -0.00418 0.00319 -0.00423 -0.00104 -0.35848 D6 -0.18438 -0.00034 0.00369 0.00212 0.00582 -0.17856 D7 -2.77638 -0.00038 0.00249 -0.00376 -0.00128 -2.77765 D8 -2.35339 0.00441 0.00519 0.00237 0.00756 -2.34584 D9 1.33780 0.00438 0.00399 -0.00352 0.00046 1.33826 D10 0.84104 0.00380 -0.00075 0.00205 0.00130 0.84234 D11 2.94453 0.00383 -0.00086 0.00234 0.00147 2.94600 D12 -1.22839 0.00381 -0.00032 0.00166 0.00133 -1.22706 D13 -3.01210 0.00013 -0.00019 0.00073 0.00054 -3.01156 D14 -0.90861 0.00016 -0.00030 0.00102 0.00071 -0.90790 D15 1.20166 0.00013 0.00023 0.00034 0.00057 1.20223 D16 -0.83160 -0.00393 -0.00201 0.00212 0.00012 -0.83148 D17 1.27189 -0.00390 -0.00212 0.00240 0.00030 1.27218 D18 -2.90103 -0.00392 -0.00158 0.00173 0.00015 -2.90088 D19 2.72360 0.00024 0.00020 -0.00529 -0.00508 2.71852 D20 0.67373 -0.00035 -0.00006 -0.00415 -0.00421 0.66952 D21 -1.54031 0.00018 0.00082 -0.00460 -0.00378 -1.54409 D22 1.10710 0.00002 -0.00044 0.00000 -0.00042 1.10668 D23 -3.05291 0.00001 -0.00036 -0.00049 -0.00083 -3.05374 D24 -0.99189 0.00003 -0.00055 0.00006 -0.00048 -0.99237 D25 -1.48488 -0.00003 -0.00149 -0.00611 -0.00762 -1.49250 D26 0.63830 -0.00004 -0.00141 -0.00660 -0.00803 0.63027 D27 2.69931 -0.00002 -0.00161 -0.00605 -0.00767 2.69164 Item Value Threshold Converged? Maximum Force 0.001467 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.007844 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-8.795971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379719 -0.049097 0.080436 2 8 0 -0.283178 0.990326 1.028457 3 7 0 0.784269 -0.781395 -0.168408 4 1 0 0.715589 -1.774918 -0.108059 5 6 0 -1.631724 -0.888318 0.167881 6 1 0 -2.481582 -0.226882 0.228730 7 1 0 -1.731296 -1.530450 -0.698535 8 1 0 -1.593261 -1.493852 1.064171 9 6 0 2.075764 -0.182576 0.177344 10 1 0 2.176847 -0.007664 1.240408 11 1 0 2.863911 -0.841639 -0.161523 12 1 0 2.181765 0.764834 -0.332887 13 8 0 -0.570715 1.041734 -0.971629 14 1 0 -0.347528 0.862064 -1.894911 15 1 0 -0.401135 1.596746 0.129873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410129 0.000000 3 N 1.397517 2.389754 0.000000 4 H 2.052727 3.152107 0.997720 0.000000 5 C 1.509787 2.467483 2.441627 2.524298 0.000000 6 H 2.114575 2.637071 3.336314 3.568157 1.078638 7 H 2.151270 3.381399 2.677720 2.528967 1.083016 8 H 2.127848 2.808689 2.771190 2.604594 1.082353 9 C 2.461017 2.768519 1.464954 2.113548 3.774073 10 H 2.807718 2.663199 2.126663 2.660229 4.053526 11 H 3.347806 3.830968 2.080526 2.342894 4.507929 12 H 2.719287 2.824897 2.090664 2.941183 4.186452 13 O 1.527492 2.021303 2.409346 3.214632 2.479783 14 H 2.175602 2.926888 2.638699 3.358085 2.994680 15 H 1.646724 1.090464 2.673894 3.559747 2.773325 6 7 8 9 10 6 H 0.000000 7 H 1.766929 0.000000 8 H 1.758491 1.768481 0.000000 9 C 4.557851 4.132509 3.995954 0.000000 10 H 4.772055 4.620818 4.056295 1.082088 0.000000 11 H 5.394861 4.677475 4.668414 1.081837 1.770023 12 H 4.800596 4.551272 4.615653 1.081276 1.752722 13 O 2.588757 2.835076 3.408706 3.134154 3.680141 14 H 3.201538 3.011686 3.982255 3.355273 4.118145 15 H 2.768330 3.497848 3.441783 3.050126 3.233173 11 12 13 14 15 11 H 0.000000 12 H 1.753695 0.000000 13 O 4.000003 2.839157 0.000000 14 H 4.027478 2.974340 0.966718 0.000000 15 H 4.085482 2.752744 1.245032 2.154619 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380742 0.106390 -0.058624 2 8 0 -0.295106 -0.802324 -1.133505 3 7 0 0.807306 0.730341 0.331607 4 1 0 0.793729 1.725413 0.402972 5 6 0 -1.581587 1.021230 -0.080848 6 1 0 -2.461258 0.424247 -0.263190 7 1 0 -1.687320 1.547797 0.859616 8 1 0 -1.469952 1.736740 -0.885255 9 6 0 2.080212 0.108388 -0.041184 10 1 0 2.221074 0.070063 -1.113380 11 1 0 2.885330 0.669836 0.413715 12 1 0 2.112615 -0.902743 0.340552 13 8 0 -0.677216 -1.101051 0.828743 14 1 0 -0.487884 -1.058398 1.775780 15 1 0 -0.486194 -1.514386 -0.330035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9134873 2.9459039 2.5927903 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6770340686 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000604 0.000359 -0.000037 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4322821. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.160785030 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263539 -0.000210325 0.000093275 2 8 -0.000092214 0.000109325 -0.000483233 3 7 -0.000221560 0.000071714 0.000147525 4 1 0.000045061 -0.000019693 -0.000021156 5 6 -0.000000800 0.000059494 -0.000010302 6 1 -0.000039826 -0.000018282 -0.000010641 7 1 0.000034523 0.000022419 0.000017821 8 1 0.000007045 0.000017905 0.000011850 9 6 0.000083811 0.000016643 -0.000046696 10 1 -0.000027368 -0.000015359 -0.000006159 11 1 -0.000011710 -0.000003060 0.000005311 12 1 -0.000015381 0.000000761 -0.000011866 13 8 -0.011315018 -0.036123855 -0.072358873 14 1 0.000079729 -0.000092681 0.000013100 15 1 0.011210170 0.036184994 0.072660043 ------------------------------------------------------------------- Cartesian Forces: Max 0.072660043 RMS 0.017245780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070945397 RMS 0.009445193 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 10 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.27D-06 DEPred=-8.80D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 1.7044D+00 6.2311D-02 Trust test= 1.05D+00 RLast= 2.08D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00128 0.00443 0.00574 0.00891 0.01404 Eigenvalues --- 0.03981 0.04775 0.05800 0.06133 0.07337 Eigenvalues --- 0.07675 0.12672 0.14324 0.15500 0.15644 Eigenvalues --- 0.16091 0.16351 0.16683 0.17023 0.17846 Eigenvalues --- 0.17975 0.19608 0.22674 0.25963 0.30366 Eigenvalues --- 0.34166 0.35532 0.35760 0.35868 0.36081 Eigenvalues --- 0.36161 0.36556 0.38036 0.41422 0.45592 Eigenvalues --- 0.47375 0.55049 0.583751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.84078550D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32788 -0.20881 -0.13360 0.01453 Iteration 1 RMS(Cart)= 0.00236294 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66476 0.00987 -0.00065 -0.00013 -0.00080 2.66396 R2 2.64092 -0.00016 -0.00060 -0.00065 -0.00125 2.63968 R3 2.85308 -0.00005 -0.00022 0.00000 -0.00022 2.85286 R4 2.88654 0.00352 0.00199 0.00058 0.00256 2.88910 R5 2.06068 -0.00578 0.00081 -0.00095 -0.00013 2.06054 R6 1.88542 0.00002 -0.00006 -0.00005 -0.00012 1.88530 R7 2.76836 0.00001 0.00006 -0.00025 -0.00020 2.76816 R8 2.03833 0.00002 -0.00001 0.00001 0.00001 2.03834 R9 2.04660 -0.00003 0.00001 -0.00007 -0.00007 2.04654 R10 2.04535 0.00000 0.00000 0.00001 0.00001 2.04536 R11 2.04485 -0.00001 -0.00002 -0.00003 -0.00006 2.04479 R12 2.04438 -0.00001 0.00001 -0.00004 -0.00003 2.04434 R13 2.04331 0.00000 -0.00011 0.00017 0.00006 2.04338 R14 1.82683 0.00002 0.00000 0.00006 0.00006 1.82689 R15 2.35277 0.07095 0.00000 0.00000 0.00000 2.35277 A1 2.03637 -0.00218 -0.00067 0.00018 -0.00049 2.03588 A2 2.01259 -0.00270 0.00040 -0.00012 0.00028 2.01287 A3 1.51598 0.00848 0.00009 -0.00020 -0.00012 1.51586 A4 1.99296 0.00294 0.00019 0.00027 0.00047 1.99342 A5 1.93447 -0.00239 0.00078 -0.00017 0.00061 1.93508 A6 1.91044 -0.00354 -0.00083 -0.00014 -0.00096 1.90948 A7 1.41873 0.01927 0.00008 0.00001 0.00007 1.41880 A8 2.04170 0.00003 0.00074 0.00101 0.00174 2.04344 A9 2.06924 0.00002 0.00087 0.00017 0.00103 2.07027 A10 2.04143 -0.00003 0.00048 0.00060 0.00107 2.04251 A11 1.89208 0.00007 0.00028 0.00022 0.00050 1.89258 A12 1.93851 -0.00005 -0.00003 -0.00023 -0.00025 1.93825 A13 1.90654 -0.00002 -0.00012 -0.00012 -0.00023 1.90631 A14 1.91375 -0.00001 -0.00012 -0.00009 -0.00021 1.91355 A15 1.90112 -0.00001 0.00008 0.00006 0.00013 1.90126 A16 1.91138 0.00003 -0.00009 0.00016 0.00007 1.91145 A17 1.96091 -0.00004 -0.00020 -0.00026 -0.00046 1.96045 A18 1.89580 0.00000 -0.00002 -0.00012 -0.00014 1.89566 A19 1.91050 -0.00002 0.00022 0.00021 0.00043 1.91094 A20 1.91574 0.00002 -0.00011 0.00009 -0.00002 1.91572 A21 1.88893 0.00003 0.00000 0.00011 0.00010 1.88903 A22 1.89079 0.00002 0.00011 -0.00001 0.00011 1.89089 A23 2.09003 -0.00020 -0.00100 -0.00106 -0.00206 2.08797 D1 1.92069 0.00059 0.00074 -0.00117 -0.00043 1.92025 D2 -1.95137 -0.00067 0.00073 -0.00064 0.00009 -1.95127 D3 -0.03031 -0.00081 -0.00010 -0.00090 -0.00100 -0.03131 D4 2.24061 -0.00382 0.00458 0.00425 0.00884 2.24945 D5 -0.35848 -0.00384 0.00047 0.00068 0.00115 -0.35733 D6 -0.17856 -0.00030 0.00450 0.00389 0.00839 -0.17018 D7 -2.77765 -0.00032 0.00039 0.00031 0.00070 -2.77696 D8 -2.34584 0.00410 0.00483 0.00400 0.00882 -2.33701 D9 1.33826 0.00408 0.00072 0.00042 0.00113 1.33939 D10 0.84234 0.00347 0.00046 0.00132 0.00178 0.84412 D11 2.94600 0.00348 0.00048 0.00121 0.00169 2.94769 D12 -1.22706 0.00346 0.00028 0.00119 0.00147 -1.22559 D13 -3.01156 0.00017 0.00009 0.00181 0.00190 -3.00966 D14 -0.90790 0.00018 0.00011 0.00170 0.00181 -0.90609 D15 1.20223 0.00016 -0.00010 0.00168 0.00158 1.20381 D16 -0.83148 -0.00361 0.00062 0.00168 0.00230 -0.82918 D17 1.27218 -0.00361 0.00064 0.00157 0.00221 1.27439 D18 -2.90088 -0.00362 0.00043 0.00155 0.00198 -2.89890 D19 2.71852 0.00027 -0.00516 -0.00481 -0.00996 2.70856 D20 0.66952 -0.00045 -0.00458 -0.00489 -0.00947 0.66005 D21 -1.54409 0.00011 -0.00479 -0.00502 -0.00981 -1.55390 D22 1.10668 0.00002 -0.00030 0.00009 -0.00021 1.10646 D23 -3.05374 0.00001 -0.00057 -0.00006 -0.00063 -3.05438 D24 -0.99237 0.00002 -0.00032 -0.00002 -0.00034 -0.99271 D25 -1.49250 -0.00002 -0.00449 -0.00361 -0.00810 -1.50060 D26 0.63027 -0.00003 -0.00477 -0.00376 -0.00852 0.62174 D27 2.69164 -0.00002 -0.00451 -0.00372 -0.00823 2.68341 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012507 0.001800 NO RMS Displacement 0.002363 0.001200 NO Predicted change in Energy=-1.231487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380082 -0.049223 0.080910 2 8 0 -0.283147 0.990551 1.027878 3 7 0 0.783732 -0.780582 -0.167807 4 1 0 0.715619 -1.774494 -0.114677 5 6 0 -1.631846 -0.888512 0.169123 6 1 0 -2.482248 -0.227592 0.227999 7 1 0 -1.730412 -1.532257 -0.696166 8 1 0 -1.593537 -1.492338 1.066580 9 6 0 2.075518 -0.182490 0.177672 10 1 0 2.176458 -0.007868 1.240766 11 1 0 2.863129 -0.842237 -0.161057 12 1 0 2.182382 0.764912 -0.332463 13 8 0 -0.573279 1.041904 -0.972414 14 1 0 -0.342739 0.862773 -1.894026 15 1 0 -0.401541 1.596367 0.129031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409707 0.000000 3 N 1.396857 2.388473 0.000000 4 H 2.053138 3.154114 0.997659 0.000000 5 C 1.509670 2.467251 2.441349 2.525093 0.000000 6 H 2.114841 2.638128 3.336028 3.568849 1.078641 7 H 2.150960 3.381045 2.676770 2.525842 1.082981 8 H 2.127581 2.807731 2.771591 2.609058 1.082359 9 C 2.461116 2.768063 1.464849 2.114065 3.774001 10 H 2.807645 2.663047 2.126229 2.663126 4.053040 11 H 3.347511 3.830369 2.080322 2.341592 4.507323 12 H 2.720278 2.824938 2.090905 2.940647 4.187330 13 O 1.528847 2.021876 2.410462 3.213887 2.479955 14 H 2.175661 2.925304 2.636168 3.352817 2.997562 15 H 1.646432 1.090393 2.672615 3.559514 2.773063 6 7 8 9 10 6 H 0.000000 7 H 1.766774 0.000000 8 H 1.758581 1.768502 0.000000 9 C 4.558267 4.131654 3.995976 0.000000 10 H 4.772579 4.619426 4.055472 1.082058 0.000000 11 H 5.394646 4.675798 4.668147 1.081820 1.769971 12 H 4.801869 4.551837 4.616282 1.081309 1.752790 13 O 2.587812 2.835767 3.408930 3.136553 3.682559 14 H 3.204587 3.016069 3.984498 3.351489 4.114765 15 H 2.768746 3.497875 3.440922 3.050003 3.233513 11 12 13 14 15 11 H 0.000000 12 H 1.753774 0.000000 13 O 4.002148 2.842522 0.000000 14 H 4.023410 2.970571 0.966749 0.000000 15 H 4.085218 2.753353 1.245032 2.152760 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380565 0.106807 -0.058856 2 8 0 -0.294711 -0.801217 -1.133750 3 7 0 0.807346 0.729246 0.331842 4 1 0 0.794161 1.723628 0.411550 5 6 0 -1.581000 1.021999 -0.080815 6 1 0 -2.461359 0.425625 -0.261846 7 1 0 -1.685537 1.549207 0.859382 8 1 0 -1.469436 1.736873 -0.885806 9 6 0 2.080487 0.108199 -0.041244 10 1 0 2.221240 0.071362 -1.113475 11 1 0 2.885183 0.669744 0.414240 12 1 0 2.113604 -0.903396 0.339293 13 8 0 -0.679499 -1.101924 0.828264 14 1 0 -0.482796 -1.061105 1.773910 15 1 0 -0.486333 -1.513570 -0.330761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9133734 2.9453921 2.5923669 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6702767022 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 0.000083 0.000167 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4322821. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.160786608 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031964 -0.000163526 0.000081986 2 8 -0.000020495 0.000154333 -0.000253803 3 7 -0.000054634 -0.000010653 0.000003066 4 1 0.000002183 0.000018772 -0.000008806 5 6 -0.000010933 -0.000000507 -0.000016984 6 1 0.000007298 0.000004280 -0.000005217 7 1 -0.000004362 -0.000008327 -0.000003688 8 1 0.000008695 0.000011350 -0.000000541 9 6 0.000028281 -0.000005333 -0.000004758 10 1 -0.000002459 0.000001667 -0.000008223 11 1 0.000005466 0.000007182 0.000002723 12 1 0.000002049 -0.000000904 -0.000002017 13 8 -0.011259873 -0.036254382 -0.072152595 14 1 0.000020283 -0.000015759 0.000002254 15 1 0.011246537 0.036261807 0.072366602 ------------------------------------------------------------------- Cartesian Forces: Max 0.072366602 RMS 0.017208279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070836978 RMS 0.009430678 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 10 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.58D-06 DEPred=-1.23D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.7044D+00 8.3522D-02 Trust test= 1.28D+00 RLast= 2.78D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00434 0.00576 0.00875 0.01310 Eigenvalues --- 0.03991 0.04776 0.05807 0.06141 0.07341 Eigenvalues --- 0.07682 0.12413 0.14282 0.15248 0.15709 Eigenvalues --- 0.16092 0.16320 0.16595 0.16896 0.17866 Eigenvalues --- 0.17913 0.20161 0.22647 0.26101 0.30347 Eigenvalues --- 0.33700 0.35215 0.35766 0.35856 0.35999 Eigenvalues --- 0.36143 0.36258 0.36936 0.41241 0.45737 Eigenvalues --- 0.47547 0.55097 0.589021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.82935128D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28082 -0.29358 0.01305 -0.00995 0.00966 Iteration 1 RMS(Cart)= 0.00066652 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000414 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66396 0.01004 -0.00016 0.00011 -0.00005 2.66391 R2 2.63968 -0.00002 -0.00025 -0.00009 -0.00034 2.63933 R3 2.85286 -0.00001 -0.00010 0.00002 -0.00007 2.85279 R4 2.88910 0.00335 0.00041 0.00022 0.00063 2.88974 R5 2.06054 -0.00554 -0.00027 -0.00031 -0.00057 2.05997 R6 1.88530 -0.00002 -0.00001 -0.00007 -0.00008 1.88522 R7 2.76816 0.00003 -0.00003 0.00006 0.00002 2.76819 R8 2.03834 0.00000 0.00001 -0.00003 -0.00002 2.03832 R9 2.04654 0.00001 -0.00002 0.00005 0.00002 2.04656 R10 2.04536 -0.00001 0.00001 -0.00002 -0.00001 2.04535 R11 2.04479 -0.00001 -0.00001 -0.00001 -0.00003 2.04477 R12 2.04434 0.00000 -0.00001 0.00000 -0.00001 2.04434 R13 2.04338 0.00000 0.00001 0.00000 0.00000 2.04338 R14 1.82689 0.00001 0.00002 0.00000 0.00002 1.82691 R15 2.35277 0.07084 0.00000 0.00000 0.00000 2.35277 A1 2.03588 -0.00216 -0.00006 0.00010 0.00005 2.03593 A2 2.01287 -0.00267 0.00001 0.00008 0.00009 2.01297 A3 1.51586 0.00843 -0.00011 -0.00016 -0.00028 1.51558 A4 1.99342 0.00291 0.00007 0.00005 0.00011 1.99353 A5 1.93508 -0.00241 0.00016 -0.00005 0.00012 1.93520 A6 1.90948 -0.00349 -0.00011 -0.00011 -0.00021 1.90927 A7 1.41880 0.01930 0.00009 0.00014 0.00021 1.41900 A8 2.04344 -0.00001 0.00034 0.00003 0.00038 2.04383 A9 2.07027 0.00002 0.00019 0.00010 0.00030 2.07057 A10 2.04251 -0.00001 0.00014 0.00015 0.00030 2.04280 A11 1.89258 -0.00001 0.00016 -0.00020 -0.00004 1.89254 A12 1.93825 0.00001 -0.00012 0.00022 0.00010 1.93835 A13 1.90631 -0.00002 -0.00005 -0.00010 -0.00015 1.90616 A14 1.91355 0.00000 -0.00003 0.00001 -0.00002 1.91353 A15 1.90126 0.00001 0.00002 0.00004 0.00006 1.90132 A16 1.91145 0.00000 0.00002 0.00003 0.00005 1.91150 A17 1.96045 0.00000 -0.00012 0.00005 -0.00007 1.96038 A18 1.89566 0.00001 -0.00003 0.00012 0.00009 1.89575 A19 1.91094 0.00000 0.00006 -0.00001 0.00004 1.91098 A20 1.91572 0.00000 0.00001 -0.00003 -0.00002 1.91570 A21 1.88903 0.00000 0.00005 -0.00007 -0.00002 1.88901 A22 1.89089 -0.00001 0.00004 -0.00006 -0.00002 1.89088 A23 2.08797 -0.00004 -0.00059 -0.00005 -0.00064 2.08732 D1 1.92025 0.00060 -0.00013 0.00052 0.00040 1.92065 D2 -1.95127 -0.00064 -0.00007 0.00084 0.00077 -1.95051 D3 -0.03131 -0.00074 -0.00025 0.00065 0.00040 -0.03091 D4 2.24945 -0.00378 0.00111 0.00055 0.00166 2.25111 D5 -0.35733 -0.00379 -0.00031 -0.00002 -0.00033 -0.35766 D6 -0.17018 -0.00029 0.00108 0.00023 0.00131 -0.16887 D7 -2.77696 -0.00030 -0.00034 -0.00035 -0.00069 -2.77764 D8 -2.33701 0.00408 0.00105 0.00037 0.00141 -2.33560 D9 1.33939 0.00407 -0.00037 -0.00020 -0.00058 1.33881 D10 0.84412 0.00345 0.00057 -0.00006 0.00051 0.84463 D11 2.94769 0.00345 0.00057 -0.00005 0.00052 2.94822 D12 -1.22559 0.00345 0.00048 0.00007 0.00055 -1.22504 D13 -3.00966 0.00018 0.00058 0.00027 0.00085 -3.00882 D14 -0.90609 0.00018 0.00057 0.00028 0.00086 -0.90523 D15 1.20381 0.00018 0.00048 0.00040 0.00088 1.20469 D16 -0.82918 -0.00362 0.00075 0.00016 0.00091 -0.82827 D17 1.27439 -0.00362 0.00075 0.00017 0.00092 1.27531 D18 -2.89890 -0.00362 0.00066 0.00029 0.00095 -2.89795 D19 2.70856 0.00028 -0.00180 -0.00009 -0.00190 2.70666 D20 0.66005 -0.00044 -0.00172 -0.00013 -0.00186 0.65819 D21 -1.55390 0.00013 -0.00184 -0.00008 -0.00192 -1.55582 D22 1.10646 0.00000 0.00005 -0.00022 -0.00017 1.10629 D23 -3.05438 0.00000 -0.00004 -0.00014 -0.00018 -3.05456 D24 -0.99271 0.00000 0.00003 -0.00015 -0.00012 -0.99283 D25 -1.50060 -0.00001 -0.00143 -0.00075 -0.00219 -1.50279 D26 0.62174 0.00000 -0.00152 -0.00068 -0.00220 0.61955 D27 2.68341 0.00000 -0.00145 -0.00069 -0.00214 2.68127 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002724 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-2.597924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380148 -0.049387 0.081242 2 8 0 -0.283362 0.990544 1.028012 3 7 0 0.783583 -0.780567 -0.167366 4 1 0 0.715611 -1.774519 -0.115601 5 6 0 -1.631946 -0.888585 0.169174 6 1 0 -2.482339 -0.227587 0.227145 7 1 0 -1.730083 -1.532884 -0.695767 8 1 0 -1.594070 -1.491796 1.067054 9 6 0 2.075559 -0.182470 0.177445 10 1 0 2.176730 -0.007292 1.240411 11 1 0 2.863044 -0.842471 -0.161072 12 1 0 2.182456 0.764657 -0.333200 13 8 0 -0.573507 1.042069 -0.972199 14 1 0 -0.341298 0.863001 -1.893416 15 1 0 -0.402226 1.596199 0.129486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409680 0.000000 3 N 1.396675 2.388334 0.000000 4 H 2.053172 3.154579 0.997617 0.000000 5 C 1.509631 2.467268 2.441252 2.525272 0.000000 6 H 2.114769 2.638319 3.335816 3.568943 1.078632 7 H 2.151007 3.381140 2.676509 2.525153 1.082993 8 H 2.127434 2.807399 2.771799 2.610216 1.082352 9 C 2.461192 2.768381 1.464861 2.114227 3.774157 10 H 2.807680 2.663239 2.126182 2.663968 4.053423 11 H 3.347536 3.830631 2.080392 2.341421 4.507342 12 H 2.720546 2.825630 2.090949 2.940477 4.187512 13 O 1.529183 2.021802 2.410695 3.213838 2.480010 14 H 2.175600 2.924785 2.635512 3.351745 2.998016 15 H 1.646441 1.090090 2.672692 3.559686 2.772713 6 7 8 9 10 6 H 0.000000 7 H 1.766765 0.000000 8 H 1.758606 1.768537 0.000000 9 C 4.558392 4.131468 3.996488 0.000000 10 H 4.773066 4.619459 4.056197 1.082044 0.000000 11 H 5.394619 4.675402 4.668595 1.081817 1.769945 12 H 4.801963 4.551716 4.616756 1.081312 1.752766 13 O 2.587294 2.836278 3.408896 3.136674 3.682472 14 H 3.204718 3.017176 3.984832 3.350026 4.113240 15 H 2.768140 3.497915 3.440238 3.050472 3.233628 11 12 13 14 15 11 H 0.000000 12 H 1.753764 0.000000 13 O 4.002411 2.842641 0.000000 14 H 4.022121 2.968717 0.966762 0.000000 15 H 4.085771 2.754292 1.245032 2.152539 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380533 0.106984 -0.058996 2 8 0 -0.295003 -0.801340 -1.133626 3 7 0 0.807345 0.729335 0.331298 4 1 0 0.794233 1.723576 0.412251 5 6 0 -1.581040 1.022025 -0.080602 6 1 0 -2.461454 0.425416 -0.260532 7 1 0 -1.684958 1.549914 0.859296 8 1 0 -1.470065 1.736279 -0.886216 9 6 0 2.080595 0.108162 -0.041253 10 1 0 2.221368 0.070619 -1.113444 11 1 0 2.885253 0.670064 0.413850 12 1 0 2.113817 -0.903185 0.339941 13 8 0 -0.679481 -1.101978 0.828383 14 1 0 -0.480944 -1.061149 1.773657 15 1 0 -0.486925 -1.513371 -0.330834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9133729 2.9453338 2.5921432 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.6686197977 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000070 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4322821. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.160786883 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014985 -0.000042642 0.000021367 2 8 -0.000037100 0.000063009 -0.000058509 3 7 0.000020869 -0.000003785 -0.000010588 4 1 -0.000004413 0.000001926 -0.000003989 5 6 -0.000011397 -0.000005155 -0.000001508 6 1 0.000000542 0.000000237 0.000000322 7 1 0.000000485 0.000002593 0.000001697 8 1 -0.000002306 -0.000000514 0.000000214 9 6 -0.000004787 0.000000679 0.000002011 10 1 -0.000003757 -0.000002315 -0.000001167 11 1 -0.000003179 -0.000000290 -0.000000199 12 1 0.000003366 0.000004791 -0.000004321 13 8 -0.011228577 -0.036356836 -0.072233570 14 1 -0.000006930 0.000017804 -0.000005959 15 1 0.011262200 0.036320496 0.072294200 ------------------------------------------------------------------- Cartesian Forces: Max 0.072294200 RMS 0.017216316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070874486 RMS 0.009435845 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 10 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.76D-07 DEPred=-2.60D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.39D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00431 0.00575 0.00878 0.01299 Eigenvalues --- 0.04236 0.04818 0.05810 0.06148 0.07349 Eigenvalues --- 0.07681 0.11867 0.14470 0.15591 0.15704 Eigenvalues --- 0.16113 0.16356 0.16545 0.17308 0.17841 Eigenvalues --- 0.18000 0.20650 0.22880 0.25530 0.28230 Eigenvalues --- 0.30634 0.35319 0.35768 0.35868 0.35928 Eigenvalues --- 0.36160 0.36258 0.37138 0.41531 0.46025 Eigenvalues --- 0.47577 0.55051 0.583871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.83025533D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94363 0.15212 -0.15092 0.03929 0.01589 Iteration 1 RMS(Cart)= 0.00017669 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 0.01007 0.00004 0.00004 0.00007 2.66398 R2 2.63933 0.00001 0.00001 0.00000 0.00001 2.63935 R3 2.85279 0.00001 0.00000 0.00003 0.00003 2.85282 R4 2.88974 0.00333 -0.00015 0.00011 -0.00004 2.88970 R5 2.05997 -0.00541 -0.00014 -0.00011 -0.00024 2.05973 R6 1.88522 0.00000 0.00001 -0.00001 -0.00001 1.88522 R7 2.76819 -0.00001 -0.00002 0.00000 -0.00002 2.76816 R8 2.03832 0.00000 0.00001 -0.00001 0.00000 2.03832 R9 2.04656 0.00000 -0.00001 0.00000 -0.00001 2.04655 R10 2.04535 0.00000 0.00000 0.00000 0.00000 2.04535 R11 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R12 2.04434 0.00000 0.00000 0.00000 0.00000 2.04433 R13 2.04338 0.00001 0.00002 -0.00001 0.00001 2.04340 R14 1.82691 0.00000 0.00001 0.00000 0.00000 1.82692 R15 2.35277 0.07087 0.00000 0.00000 0.00000 2.35277 A1 2.03593 -0.00219 0.00007 0.00001 0.00008 2.03601 A2 2.01297 -0.00269 -0.00005 0.00001 -0.00004 2.01292 A3 1.51558 0.00849 -0.00004 -0.00006 -0.00010 1.51548 A4 1.99353 0.00294 0.00000 0.00004 0.00003 1.99357 A5 1.93520 -0.00241 -0.00006 0.00000 -0.00006 1.93514 A6 1.90927 -0.00352 0.00008 -0.00004 0.00004 1.90931 A7 1.41900 0.01926 0.00002 0.00005 0.00005 1.41905 A8 2.04383 0.00000 0.00000 -0.00004 -0.00003 2.04379 A9 2.07057 0.00000 -0.00007 0.00004 -0.00002 2.07055 A10 2.04280 0.00001 -0.00002 0.00004 0.00003 2.04283 A11 1.89254 0.00000 0.00001 -0.00003 -0.00002 1.89251 A12 1.93835 0.00000 -0.00004 0.00004 0.00000 1.93835 A13 1.90616 0.00000 0.00001 0.00001 0.00002 1.90618 A14 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A15 1.90132 0.00000 0.00000 -0.00001 -0.00001 1.90130 A16 1.91150 0.00000 0.00002 -0.00001 0.00001 1.91150 A17 1.96038 -0.00001 -0.00001 0.00000 -0.00001 1.96037 A18 1.89575 0.00000 -0.00002 0.00001 -0.00001 1.89574 A19 1.91098 0.00000 -0.00001 0.00000 0.00000 1.91098 A20 1.91570 0.00000 0.00002 -0.00001 0.00001 1.91571 A21 1.88901 0.00000 0.00002 0.00001 0.00002 1.88903 A22 1.89088 0.00000 0.00000 0.00000 -0.00001 1.89087 A23 2.08732 0.00004 -0.00001 0.00014 0.00014 2.08746 D1 1.92065 0.00058 -0.00018 -0.00013 -0.00031 1.92034 D2 -1.95051 -0.00067 -0.00017 -0.00004 -0.00020 -1.95071 D3 -0.03091 -0.00079 -0.00010 -0.00011 -0.00021 -0.03112 D4 2.25111 -0.00381 -0.00019 -0.00004 -0.00023 2.25088 D5 -0.35766 -0.00381 -0.00005 -0.00013 -0.00018 -0.35784 D6 -0.16887 -0.00029 -0.00018 -0.00012 -0.00031 -0.16918 D7 -2.77764 -0.00030 -0.00004 -0.00021 -0.00026 -2.77790 D8 -2.33560 0.00411 -0.00024 -0.00010 -0.00034 -2.33594 D9 1.33881 0.00410 -0.00010 -0.00019 -0.00030 1.33852 D10 0.84463 0.00347 0.00008 -0.00011 -0.00003 0.84460 D11 2.94822 0.00347 0.00007 -0.00010 -0.00003 2.94818 D12 -1.22504 0.00347 0.00008 -0.00008 -0.00001 -1.22506 D13 -3.00882 0.00017 0.00013 -0.00002 0.00010 -3.00872 D14 -0.90523 0.00017 0.00012 -0.00002 0.00010 -0.90513 D15 1.20469 0.00017 0.00012 0.00000 0.00012 1.20481 D16 -0.82827 -0.00364 0.00011 -0.00003 0.00008 -0.82819 D17 1.27531 -0.00364 0.00010 -0.00002 0.00008 1.27539 D18 -2.89795 -0.00364 0.00010 0.00000 0.00010 -2.89785 D19 2.70666 0.00029 0.00009 0.00044 0.00053 2.70720 D20 0.65819 -0.00043 0.00004 0.00045 0.00049 0.65868 D21 -1.55582 0.00014 0.00003 0.00043 0.00045 -1.55537 D22 1.10629 0.00000 0.00005 -0.00011 -0.00006 1.10623 D23 -3.05456 0.00000 0.00006 -0.00013 -0.00007 -3.05463 D24 -0.99283 0.00000 0.00005 -0.00013 -0.00008 -0.99291 D25 -1.50279 0.00000 0.00019 -0.00018 0.00001 -1.50278 D26 0.61955 0.00000 0.00019 -0.00019 0.00000 0.61955 D27 2.68127 0.00000 0.00018 -0.00019 -0.00001 2.68126 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-3.426970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4097 -DE/DX = 0.0101 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5096 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5292 -DE/DX = 0.0033 ! ! R5 R(2,15) 1.0901 -DE/DX = -0.0054 ! ! R6 R(3,4) 0.9976 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4649 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0786 -DE/DX = 0.0 ! ! R9 R(5,7) 1.083 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0824 -DE/DX = 0.0 ! ! R11 R(9,10) 1.082 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0818 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0813 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9668 -DE/DX = 0.0 ! ! R15 R(13,15) 1.245 -DE/DX = 0.0709 ! ! A1 A(2,1,3) 116.6502 -DE/DX = -0.0022 ! ! A2 A(2,1,5) 115.3344 -DE/DX = -0.0027 ! ! A3 A(2,1,13) 86.8366 -DE/DX = 0.0085 ! ! A4 A(3,1,5) 114.221 -DE/DX = 0.0029 ! ! A5 A(3,1,13) 110.8789 -DE/DX = -0.0024 ! ! A6 A(5,1,13) 109.3931 -DE/DX = -0.0035 ! ! A7 A(1,2,15) 81.3028 -DE/DX = 0.0193 ! ! A8 A(1,3,4) 117.1026 -DE/DX = 0.0 ! ! A9 A(1,3,9) 118.6351 -DE/DX = 0.0 ! ! A10 A(4,3,9) 117.0441 -DE/DX = 0.0 ! ! A11 A(1,5,6) 108.4343 -DE/DX = 0.0 ! ! A12 A(1,5,7) 111.0595 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.2148 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.637 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.9374 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.5207 -DE/DX = 0.0 ! ! A17 A(3,9,10) 112.3215 -DE/DX = 0.0 ! ! A18 A(3,9,11) 108.6185 -DE/DX = 0.0 ! ! A19 A(3,9,12) 109.4911 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.7616 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.2323 -DE/DX = 0.0 ! ! A22 A(11,9,12) 108.3392 -DE/DX = 0.0 ! ! A23 A(1,13,14) 119.5947 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 110.0452 -DE/DX = 0.0006 ! ! D2 D(5,1,2,15) -111.7559 -DE/DX = -0.0007 ! ! D3 D(13,1,2,15) -1.7708 -DE/DX = -0.0008 ! ! D4 D(2,1,3,4) 128.9792 -DE/DX = -0.0038 ! ! D5 D(2,1,3,9) -20.4924 -DE/DX = -0.0038 ! ! D6 D(5,1,3,4) -9.6755 -DE/DX = -0.0003 ! ! D7 D(5,1,3,9) -159.1471 -DE/DX = -0.0003 ! ! D8 D(13,1,3,4) -133.82 -DE/DX = 0.0041 ! ! D9 D(13,1,3,9) 76.7084 -DE/DX = 0.0041 ! ! D10 D(2,1,5,6) 48.3938 -DE/DX = 0.0035 ! ! D11 D(2,1,5,7) 168.9203 -DE/DX = 0.0035 ! ! D12 D(2,1,5,8) -70.1898 -DE/DX = 0.0035 ! ! D13 D(3,1,5,6) -172.3925 -DE/DX = 0.0002 ! ! D14 D(3,1,5,7) -51.866 -DE/DX = 0.0002 ! ! D15 D(3,1,5,8) 69.0239 -DE/DX = 0.0002 ! ! D16 D(13,1,5,6) -47.4565 -DE/DX = -0.0036 ! ! D17 D(13,1,5,7) 73.07 -DE/DX = -0.0036 ! ! D18 D(13,1,5,8) -166.0401 -DE/DX = -0.0036 ! ! D19 D(2,1,13,14) 155.0804 -DE/DX = 0.0003 ! ! D20 D(3,1,13,14) 37.7116 -DE/DX = -0.0004 ! ! D21 D(5,1,13,14) -89.1422 -DE/DX = 0.0001 ! ! D22 D(1,3,9,10) 63.3859 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) -175.0133 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -56.8852 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -86.1034 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) 35.4975 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 153.6256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01832838 RMS(Int)= 0.00857388 Iteration 2 RMS(Cart)= 0.00014591 RMS(Int)= 0.00857230 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00857230 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00857230 Iteration 1 RMS(Cart)= 0.00248191 RMS(Int)= 0.00116319 Iteration 2 RMS(Cart)= 0.00033739 RMS(Int)= 0.00122971 Iteration 3 RMS(Cart)= 0.00004594 RMS(Int)= 0.00124837 Iteration 4 RMS(Cart)= 0.00000626 RMS(Int)= 0.00125107 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00125144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380635 -0.043312 0.085572 2 8 0 -0.285648 0.994822 1.013052 3 7 0 0.780508 -0.778001 -0.164825 4 1 0 0.709389 -1.771767 -0.113788 5 6 0 -1.628393 -0.888618 0.172722 6 1 0 -2.481863 -0.231755 0.232425 7 1 0 -1.723999 -1.531781 -0.693342 8 1 0 -1.587124 -1.493287 1.069470 9 6 0 2.074708 -0.184309 0.179209 10 1 0 2.177450 -0.010310 1.242218 11 1 0 2.859749 -0.846555 -0.160591 12 1 0 2.184141 0.762878 -0.330805 13 8 0 -0.570760 1.059323 -0.949554 14 1 0 -0.339343 0.892284 -1.873229 15 1 0 -0.410174 1.549302 0.072812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395337 0.000000 3 N 1.396682 2.380543 0.000000 4 H 2.053157 3.148632 0.997614 0.000000 5 C 1.509647 2.460989 2.434949 2.515406 0.000000 6 H 2.114765 2.633862 3.331555 3.560280 1.078631 7 H 2.151016 3.371106 2.668346 2.512937 1.082989 8 H 2.127463 2.808507 2.764200 2.598389 1.082352 9 C 2.461171 2.767116 1.464849 2.114230 3.769490 10 H 2.807618 2.670143 2.126162 2.663960 4.049653 11 H 3.347519 3.829051 2.080375 2.341422 4.500698 12 H 2.720549 2.821278 2.090942 2.940478 4.185258 13 O 1.524282 1.984255 2.411946 3.217508 2.484464 14 H 2.171162 2.888601 2.638666 3.360452 3.003194 15 H 1.592939 1.098638 2.624983 3.509664 2.727177 6 7 8 9 10 6 H 0.000000 7 H 1.766768 0.000000 8 H 1.758598 1.768537 0.000000 9 C 4.557129 4.123979 3.989362 0.000000 10 H 4.772621 4.613303 4.049825 1.082044 0.000000 11 H 5.391220 4.665201 4.658969 1.081815 1.769947 12 H 4.803968 4.546476 4.612319 1.081319 1.752788 13 O 2.591577 2.847705 3.409585 3.133564 3.674321 14 H 3.207434 3.030758 3.988406 3.346520 4.105476 15 H 2.736701 3.436015 3.411142 3.031727 3.239706 11 12 13 14 15 11 H 0.000000 12 H 1.753765 0.000000 13 O 4.002901 2.839050 0.000000 14 H 4.023789 2.960369 0.966763 0.000000 15 H 4.060419 2.740773 1.145032 2.055180 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380760 0.106586 -0.059762 2 8 0 -0.303287 -0.796313 -1.120770 3 7 0 0.807610 0.726039 0.333649 4 1 0 0.794791 1.719721 0.421203 5 6 0 -1.573947 1.031361 -0.071247 6 1 0 -2.459505 0.443264 -0.253934 7 1 0 -1.671517 1.552473 0.873098 8 1 0 -1.459079 1.751166 -0.871354 9 6 0 2.080361 0.107049 -0.044162 10 1 0 2.220141 0.076586 -1.116707 11 1 0 2.885561 0.665739 0.413923 12 1 0 2.113686 -0.906810 0.330312 13 8 0 -0.678219 -1.115419 0.801433 14 1 0 -0.478918 -1.093128 1.747168 15 1 0 -0.500304 -1.467412 -0.273530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9514071 2.9727703 2.5894359 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.7537139587 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.09D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003947 -0.000883 0.001230 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.142288126 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098354 -0.017535011 0.011303677 2 8 0.003640537 -0.008540432 0.027318937 3 7 0.000062194 0.001137671 -0.002394718 4 1 -0.000066712 0.000104885 -0.000474555 5 6 -0.000973353 0.000499784 -0.002141730 6 1 -0.000223329 -0.000053503 0.000165298 7 1 -0.000354893 -0.000342876 -0.000006954 8 1 0.000378339 0.000405342 -0.000032447 9 6 -0.000120595 -0.000037684 0.000406059 10 1 -0.000134718 0.000103290 -0.000077777 11 1 -0.000003968 -0.000019249 -0.000039978 12 1 0.000177731 0.000058539 0.000115066 13 8 -0.017207145 -0.048861841 -0.111244317 14 1 -0.000072295 0.004440016 -0.000913165 15 1 0.013799853 0.068641069 0.078016603 ------------------------------------------------------------------- Cartesian Forces: Max 0.111244317 RMS 0.024653585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100713428 RMS 0.014173714 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00115 0.00431 0.00575 0.00879 0.01300 Eigenvalues --- 0.04232 0.04814 0.05809 0.06148 0.07349 Eigenvalues --- 0.07681 0.11852 0.14481 0.15624 0.15715 Eigenvalues --- 0.16115 0.16377 0.16548 0.17324 0.17833 Eigenvalues --- 0.17994 0.20647 0.22879 0.25542 0.28242 Eigenvalues --- 0.30638 0.35323 0.35768 0.35870 0.35930 Eigenvalues --- 0.36160 0.36259 0.37146 0.41534 0.46037 Eigenvalues --- 0.47578 0.55059 0.584191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.21683602D-03 EMin= 1.14685529D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04579703 RMS(Int)= 0.00180721 Iteration 2 RMS(Cart)= 0.00224111 RMS(Int)= 0.00029899 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00029891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029891 Iteration 1 RMS(Cart)= 0.00006556 RMS(Int)= 0.00002910 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00003065 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00003104 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63680 0.02312 0.00000 -0.00819 -0.00890 2.62791 R2 2.63935 -0.00034 0.00000 -0.01191 -0.01191 2.62743 R3 2.85282 0.00057 0.00000 -0.00527 -0.00527 2.84755 R4 2.88048 0.01453 0.00000 0.09406 0.09384 2.97431 R5 2.07613 0.02312 0.00000 0.13026 0.13066 2.20678 R6 1.88522 -0.00012 0.00000 -0.00001 -0.00001 1.88521 R7 2.76816 0.00007 0.00000 0.00036 0.00036 2.76852 R8 2.03832 0.00015 0.00000 -0.00056 -0.00056 2.03776 R9 2.04655 0.00024 0.00000 0.00028 0.00028 2.04684 R10 2.04535 -0.00024 0.00000 0.00066 0.00066 2.04601 R11 2.04477 -0.00007 0.00000 -0.00055 -0.00055 2.04422 R12 2.04433 0.00002 0.00000 0.00043 0.00043 2.04477 R13 2.04340 0.00001 0.00000 -0.00188 -0.00188 2.04152 R14 1.82692 0.00009 0.00000 -0.00215 -0.00215 1.82477 R15 2.16380 0.10071 0.00000 0.00000 0.00000 2.16380 A1 2.04197 -0.00338 0.00000 -0.01114 -0.01149 2.03048 A2 2.02026 -0.00292 0.00000 0.02695 0.02709 2.04736 A3 1.49240 0.01123 0.00000 0.00626 0.00613 1.49853 A4 1.98553 0.00493 0.00000 0.01396 0.01326 1.99879 A5 1.94171 -0.00398 0.00000 -0.00474 -0.00473 1.93698 A6 1.91894 -0.00568 0.00000 -0.04212 -0.04164 1.87730 A7 1.36833 0.03331 0.00000 0.01919 0.01778 1.38611 A8 2.04379 0.00023 0.00000 0.01068 0.01028 2.05407 A9 2.07055 -0.00047 0.00000 0.00901 0.00860 2.07915 A10 2.04283 0.00015 0.00000 0.00476 0.00429 2.04712 A11 1.89251 0.00028 0.00000 0.00330 0.00329 1.89581 A12 1.93835 0.00077 0.00000 -0.00001 -0.00001 1.93834 A13 1.90618 -0.00093 0.00000 -0.00174 -0.00174 1.90443 A14 1.91354 -0.00027 0.00000 -0.00043 -0.00043 1.91311 A15 1.90130 0.00008 0.00000 0.00092 0.00092 1.90222 A16 1.91150 0.00006 0.00000 -0.00197 -0.00197 1.90953 A17 1.96037 -0.00017 0.00000 -0.00185 -0.00185 1.95852 A18 1.89574 -0.00004 0.00000 -0.00183 -0.00183 1.89391 A19 1.91098 0.00033 0.00000 0.00456 0.00456 1.91554 A20 1.91571 0.00011 0.00000 0.00003 0.00003 1.91573 A21 1.88903 -0.00014 0.00000 -0.00228 -0.00227 1.88676 A22 1.89087 -0.00008 0.00000 0.00153 0.00153 1.89240 A23 2.08746 0.00798 0.00000 0.05079 0.05079 2.13824 D1 1.91869 -0.00084 0.00000 -0.02233 -0.02229 1.89640 D2 -1.94889 -0.00060 0.00000 0.02250 0.02241 -1.92647 D3 -0.02899 -0.00175 0.00000 -0.01891 -0.01876 -0.04775 D4 2.26126 -0.00398 0.00000 0.13088 0.13103 2.39229 D5 -0.34746 -0.00386 0.00000 0.08206 0.08206 -0.26540 D6 -0.16838 -0.00112 0.00000 0.08140 0.08158 -0.08680 D7 -2.77710 -0.00100 0.00000 0.03257 0.03261 -2.74449 D8 -2.34712 0.00588 0.00000 0.13088 0.13076 -2.21636 D9 1.32734 0.00599 0.00000 0.08205 0.08180 1.40914 D10 0.83517 0.00389 0.00000 -0.03124 -0.03186 0.80331 D11 2.93875 0.00421 0.00000 -0.02965 -0.03028 2.90848 D12 -1.23449 0.00416 0.00000 -0.03326 -0.03388 -1.26836 D13 -3.00918 0.00082 0.00000 0.00152 0.00169 -3.00749 D14 -0.90559 0.00113 0.00000 0.00310 0.00327 -0.90232 D15 1.20435 0.00109 0.00000 -0.00050 -0.00033 1.20402 D16 -0.81830 -0.00528 0.00000 -0.02787 -0.02742 -0.84572 D17 1.28529 -0.00496 0.00000 -0.02629 -0.02584 1.25945 D18 -2.88796 -0.00501 0.00000 -0.02989 -0.02944 -2.91739 D19 2.70642 -0.00068 0.00000 -0.13305 -0.13316 2.57326 D20 0.65987 -0.00104 0.00000 -0.12299 -0.12267 0.53720 D21 -1.55578 -0.00020 0.00000 -0.10571 -0.10591 -1.66170 D22 1.10623 -0.00010 0.00000 0.00215 0.00214 1.10837 D23 -3.05463 -0.00010 0.00000 -0.00028 -0.00029 -3.05491 D24 -0.99291 -0.00003 0.00000 0.00311 0.00310 -0.98981 D25 -1.50278 0.00000 0.00000 -0.04844 -0.04843 -1.55122 D26 0.61955 0.00000 0.00000 -0.05086 -0.05086 0.56869 D27 2.68126 0.00006 0.00000 -0.04748 -0.04747 2.63379 Item Value Threshold Converged? Maximum Force 0.032076 0.000450 NO RMS Force 0.004534 0.000300 NO Maximum Displacement 0.154611 0.001800 NO RMS Displacement 0.046439 0.001200 NO Predicted change in Energy=-3.503322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378390 -0.053554 0.104120 2 8 0 -0.257107 1.008130 0.994046 3 7 0 0.782812 -0.769906 -0.163460 4 1 0 0.716903 -1.764845 -0.194640 5 6 0 -1.624817 -0.895132 0.197848 6 1 0 -2.478081 -0.239815 0.270702 7 1 0 -1.729717 -1.533393 -0.670951 8 1 0 -1.573318 -1.506941 1.089630 9 6 0 2.077624 -0.193767 0.207841 10 1 0 2.175637 -0.063212 1.277205 11 1 0 2.860759 -0.846718 -0.154339 12 1 0 2.194996 0.772667 -0.260486 13 8 0 -0.628671 1.045055 -0.994833 14 1 0 -0.348593 0.934638 -1.912331 15 1 0 -0.412031 1.585709 -0.009005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390630 0.000000 3 N 1.390378 2.362766 0.000000 4 H 2.053641 3.170341 0.997608 0.000000 5 C 1.506857 2.475271 2.437807 2.528656 0.000000 6 H 2.114508 2.648267 3.332104 3.570740 1.078336 7 H 2.148660 3.376408 2.674558 2.503277 1.083140 8 H 2.124009 2.840269 2.768538 2.638366 1.082700 9 C 2.462200 2.741103 1.465039 2.117036 3.768300 10 H 2.810566 2.673237 2.124828 2.681378 4.037395 11 H 3.344846 3.805304 2.079386 2.332530 4.499641 12 H 2.727251 2.764436 2.093611 2.937356 4.193161 13 O 1.573938 2.023627 2.444902 3.216585 2.485784 14 H 2.245771 2.908745 2.691486 3.372381 3.070775 15 H 1.643506 1.167780 2.645832 3.540503 2.769153 6 7 8 9 10 6 H 0.000000 7 H 1.766380 0.000000 8 H 1.759219 1.767712 0.000000 9 C 4.556372 4.130705 3.978864 0.000000 10 H 4.764592 4.605273 4.021716 1.081754 0.000000 11 H 5.390010 4.670212 4.652353 1.082044 1.769913 12 H 4.810918 4.570533 4.606476 1.080324 1.750304 13 O 2.583174 2.822338 3.427832 3.210162 3.775521 14 H 3.267980 3.088641 4.058698 3.413936 4.188148 15 H 2.771161 3.450110 3.481389 3.067889 3.327057 11 12 13 14 15 11 H 0.000000 12 H 1.754114 0.000000 13 O 4.057260 2.930283 0.000000 14 H 4.069853 3.037215 0.965628 0.000000 15 H 4.080316 2.742421 1.145032 2.012602 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371124 0.125644 -0.080174 2 8 0 -0.262276 -0.763737 -1.143661 3 7 0 0.814805 0.690696 0.375280 4 1 0 0.812611 1.665673 0.586554 5 6 0 -1.550726 1.063276 -0.081171 6 1 0 -2.438701 0.499266 -0.318241 7 1 0 -1.669745 1.540045 0.884084 8 1 0 -1.401136 1.820481 -0.840448 9 6 0 2.090326 0.093716 -0.028454 10 1 0 2.248948 0.151561 -1.096951 11 1 0 2.889479 0.608462 0.488468 12 1 0 2.113118 -0.947576 0.258414 13 8 0 -0.764158 -1.131114 0.782012 14 1 0 -0.537751 -1.210211 1.717383 15 1 0 -0.519839 -1.499576 -0.274228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8946559 2.9359171 2.5678430 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2259093109 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.11D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.015170 0.010507 0.008036 Ang= -2.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322807. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.146749092 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004724229 -0.005098615 0.010715609 2 8 0.001396567 -0.005508252 0.008518750 3 7 -0.001029385 0.000182320 -0.000473360 4 1 -0.000236643 0.000406856 -0.001289542 5 6 -0.001469936 -0.000528487 -0.000491410 6 1 0.000098133 0.000079105 0.000008803 7 1 -0.000210143 0.000006141 0.000090674 8 1 0.000203108 0.000320966 0.000007161 9 6 -0.000321527 -0.000261669 0.000109042 10 1 -0.000192000 0.000006462 -0.000042322 11 1 -0.000162891 0.000036353 0.000067931 12 1 0.000180154 0.000366570 -0.000226178 13 8 -0.017683926 -0.034859797 -0.076042890 14 1 0.001552679 0.001722740 -0.000217605 15 1 0.013151581 0.043129308 0.059265336 ------------------------------------------------------------------- Cartesian Forces: Max 0.076042890 RMS 0.017085356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069464471 RMS 0.009389379 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.46D-03 DEPred=-3.50D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.7044D+00 1.1442D+00 Trust test= 1.27D+00 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00431 0.00567 0.00882 0.01288 Eigenvalues --- 0.03824 0.04546 0.05808 0.06079 0.07352 Eigenvalues --- 0.07671 0.11904 0.13153 0.14746 0.15753 Eigenvalues --- 0.16077 0.16188 0.16588 0.17251 0.17842 Eigenvalues --- 0.17892 0.20409 0.21144 0.24284 0.28524 Eigenvalues --- 0.30786 0.35376 0.35764 0.35896 0.35993 Eigenvalues --- 0.36172 0.36241 0.37147 0.41553 0.46550 Eigenvalues --- 0.47663 0.55064 0.599671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15455464D-02 EMin= 1.01962352D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09251650 RMS(Int)= 0.09468253 Iteration 2 RMS(Cart)= 0.06108834 RMS(Int)= 0.03064257 Iteration 3 RMS(Cart)= 0.02122663 RMS(Int)= 0.00346105 Iteration 4 RMS(Cart)= 0.00153243 RMS(Int)= 0.00318593 Iteration 5 RMS(Cart)= 0.00000644 RMS(Int)= 0.00318593 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00318593 Iteration 1 RMS(Cart)= 0.00036343 RMS(Int)= 0.00014942 Iteration 2 RMS(Cart)= 0.00004040 RMS(Int)= 0.00015663 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00015828 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00015847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62791 0.00891 -0.01779 -0.04898 -0.07050 2.55741 R2 2.62743 -0.00149 -0.02383 -0.01921 -0.04303 2.58440 R3 2.84755 0.00118 -0.01055 0.00596 -0.00459 2.84296 R4 2.97431 0.01173 0.18767 0.05226 0.23857 3.21288 R5 2.20678 0.00557 0.26132 -0.06213 0.20130 2.40809 R6 1.88521 -0.00035 -0.00002 -0.00500 -0.00503 1.88018 R7 2.76852 -0.00040 0.00072 -0.00584 -0.00512 2.76340 R8 2.03776 -0.00003 -0.00112 -0.00096 -0.00207 2.03569 R9 2.04684 -0.00006 0.00057 -0.00156 -0.00099 2.04584 R10 2.04601 -0.00017 0.00131 -0.00034 0.00097 2.04698 R11 2.04422 -0.00006 -0.00110 -0.00180 -0.00290 2.04132 R12 2.04477 -0.00016 0.00087 -0.00111 -0.00025 2.04452 R13 2.04152 0.00045 -0.00376 0.00499 0.00123 2.04275 R14 1.82477 0.00046 -0.00429 0.00189 -0.00240 1.82237 R15 2.16380 0.06946 0.00000 0.00000 0.00000 2.16380 A1 2.03048 -0.00141 -0.02298 0.00358 -0.02228 2.00820 A2 2.04736 -0.00308 0.05418 0.01022 0.06412 2.11148 A3 1.49853 0.00874 0.01226 0.00206 0.01483 1.51336 A4 1.99879 0.00328 0.02652 0.00317 0.02430 2.02309 A5 1.93698 -0.00359 -0.00945 0.00058 -0.00957 1.92741 A6 1.87730 -0.00357 -0.08328 -0.02613 -0.10575 1.77155 A7 1.38611 0.01923 0.03555 -0.00523 0.02206 1.40816 A8 2.05407 0.00013 0.02055 0.02619 0.03493 2.08900 A9 2.07915 -0.00051 0.01720 0.01737 0.02273 2.10188 A10 2.04712 0.00046 0.00859 0.02817 0.02462 2.07174 A11 1.89581 -0.00020 0.00659 -0.00385 0.00274 1.89854 A12 1.93834 0.00046 -0.00002 -0.00312 -0.00315 1.93519 A13 1.90443 -0.00049 -0.00349 0.00197 -0.00152 1.90291 A14 1.91311 -0.00006 -0.00087 -0.00483 -0.00570 1.90740 A15 1.90222 0.00017 0.00184 0.00644 0.00827 1.91050 A16 1.90953 0.00011 -0.00394 0.00356 -0.00039 1.90914 A17 1.95852 -0.00026 -0.00370 -0.00907 -0.01280 1.94572 A18 1.89391 -0.00008 -0.00367 -0.00218 -0.00592 1.88799 A19 1.91554 0.00021 0.00912 0.01119 0.02033 1.93586 A20 1.91573 0.00013 0.00005 -0.00103 -0.00108 1.91465 A21 1.88676 0.00004 -0.00455 0.00197 -0.00252 1.88424 A22 1.89240 -0.00003 0.00306 -0.00059 0.00244 1.89485 A23 2.13824 0.00186 0.10157 -0.07210 0.02948 2.16772 D1 1.89640 0.00008 -0.04458 -0.00154 -0.04583 1.85056 D2 -1.92647 -0.00036 0.04483 0.02388 0.06833 -1.85815 D3 -0.04775 -0.00013 -0.03752 -0.00365 -0.03982 -0.08757 D4 2.39229 -0.00308 0.26206 0.26195 0.52461 2.91690 D5 -0.26540 -0.00340 0.16413 0.09686 0.25995 -0.00545 D6 -0.08680 -0.00025 0.16315 0.23450 0.39969 0.31289 D7 -2.74449 -0.00057 0.06522 0.06942 0.13503 -2.60946 D8 -2.21636 0.00486 0.26152 0.26630 0.52765 -1.68871 D9 1.40914 0.00454 0.16359 0.10121 0.26299 1.67213 D10 0.80331 0.00307 -0.06372 -0.02877 -0.09675 0.70656 D11 2.90848 0.00315 -0.06055 -0.03917 -0.10399 2.80449 D12 -1.26836 0.00326 -0.06775 -0.03542 -0.10745 -1.37581 D13 -3.00749 0.00091 0.00337 -0.00372 0.00079 -3.00670 D14 -0.90232 0.00099 0.00654 -0.01411 -0.00644 -0.90876 D15 1.20402 0.00110 -0.00066 -0.01037 -0.00990 1.19412 D16 -0.84572 -0.00421 -0.05484 -0.02069 -0.07239 -0.91811 D17 1.25945 -0.00413 -0.05167 -0.03108 -0.07963 1.17982 D18 -2.91739 -0.00402 -0.05888 -0.02734 -0.08308 -3.00048 D19 2.57326 -0.00029 -0.26632 -0.29398 -0.56103 2.01223 D20 0.53720 -0.00181 -0.24534 -0.29871 -0.54176 -0.00456 D21 -1.66170 -0.00104 -0.21183 -0.28471 -0.49810 -2.15980 D22 1.10837 0.00007 0.00427 0.00886 0.01299 1.12136 D23 -3.05491 0.00001 -0.00057 0.00025 -0.00036 -3.05527 D24 -0.98981 0.00005 0.00620 0.00467 0.01084 -0.97898 D25 -1.55122 -0.00016 -0.09687 -0.15505 -0.25191 -1.80313 D26 0.56869 -0.00022 -0.10171 -0.16366 -0.26526 0.30343 D27 2.63379 -0.00018 -0.09494 -0.15924 -0.25407 2.37972 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.627663 0.001800 NO RMS Displacement 0.154249 0.001200 NO Predicted change in Energy=-4.229541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367984 -0.059109 0.141856 2 8 0 -0.199264 1.063546 0.878510 3 7 0 0.783506 -0.732301 -0.160182 4 1 0 0.732726 -1.655852 -0.526785 5 6 0 -1.603957 -0.903954 0.289882 6 1 0 -2.457777 -0.254804 0.390062 7 1 0 -1.740046 -1.543128 -0.573246 8 1 0 -1.509293 -1.515589 1.178868 9 6 0 2.077705 -0.228727 0.297932 10 1 0 2.146324 -0.237051 1.375939 11 1 0 2.852037 -0.857109 -0.121690 12 1 0 2.237988 0.786006 -0.038421 13 8 0 -0.809778 0.966274 -1.140343 14 1 0 -0.309256 1.056117 -1.959729 15 1 0 -0.454926 1.594595 -0.251304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.353321 0.000000 3 N 1.367606 2.295601 0.000000 4 H 2.051398 3.199778 0.994948 0.000000 5 C 1.504428 2.488112 2.435569 2.586963 0.000000 6 H 2.113560 2.660359 3.322151 3.603173 1.077238 7 H 2.143883 3.358028 2.682605 2.475775 1.082614 8 H 2.121158 2.908320 2.768306 2.820562 1.083215 9 C 2.456527 2.681721 1.462329 2.127395 3.743077 10 H 2.806487 2.727778 2.112395 2.762537 3.960920 11 H 3.327882 3.741624 2.072651 2.300776 4.475206 12 H 2.745507 2.618776 2.106087 2.909808 4.210022 13 O 1.700184 2.111387 2.526742 3.103436 2.484756 14 H 2.379882 2.840379 2.762415 3.239418 3.252519 15 H 1.702019 1.274306 2.637510 3.471572 2.802838 6 7 8 9 10 6 H 0.000000 7 H 1.761499 0.000000 8 H 1.763921 1.767458 0.000000 9 C 4.536493 4.130595 3.911344 0.000000 10 H 4.708505 4.539717 3.877761 1.080221 0.000000 11 H 5.368314 4.664949 4.598504 1.081914 1.767879 12 H 4.828778 4.640652 4.563030 1.080975 1.747988 13 O 2.559115 2.735707 3.468098 3.440090 4.064259 14 H 3.443280 3.274991 4.231377 3.527809 4.339221 15 H 2.800542 3.405948 3.581944 3.168656 3.573423 11 12 13 14 15 11 H 0.000000 12 H 1.756080 0.000000 13 O 4.215598 3.245860 0.000000 14 H 4.127056 3.202005 0.964359 0.000000 15 H 4.118696 2.819738 1.145032 1.797191 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329262 0.169268 -0.125565 2 8 0 -0.180444 -0.679899 -1.168756 3 7 0 0.835534 0.553350 0.479477 4 1 0 0.830400 1.314666 1.120018 5 6 0 -1.446490 1.176474 -0.100250 6 1 0 -2.340779 0.712032 -0.481015 7 1 0 -1.627116 1.527064 0.907973 8 1 0 -1.179438 2.016062 -0.730432 9 6 0 2.121098 0.048189 -0.000672 10 1 0 2.326648 0.382694 -1.007019 11 1 0 2.894282 0.404258 0.667115 12 1 0 2.135924 -1.032683 0.000847 13 8 0 -1.029902 -1.135296 0.709805 14 1 0 -0.648968 -1.542515 1.496602 15 1 0 -0.629004 -1.497054 -0.299903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8648938 2.8477969 2.5114132 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.1020110062 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.15D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998201 -0.044521 0.026250 0.030397 Ang= -6.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.151290293 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014692643 -0.008594217 0.019173234 2 8 0.002642697 -0.009244857 0.008998004 3 7 -0.002831228 -0.001331305 0.001037613 4 1 -0.000252928 -0.001363560 0.000129992 5 6 -0.003021669 0.000586310 -0.001501669 6 1 -0.000354703 0.000075824 0.000114482 7 1 -0.000024628 0.000018386 0.000460344 8 1 0.000580857 0.000817641 0.000116285 9 6 0.002335656 0.002157150 -0.003857135 10 1 0.000036716 -0.000088147 0.000577354 11 1 0.000025978 -0.000271968 0.000830905 12 1 -0.000413832 -0.000714653 0.000237838 13 8 -0.006321534 0.017287703 -0.029248488 14 1 0.002074624 -0.008234891 -0.005529959 15 1 -0.009168648 0.008900584 0.008461201 ------------------------------------------------------------------- Cartesian Forces: Max 0.029248488 RMS 0.007326331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028471355 RMS 0.005301295 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.54D-03 DEPred=-4.23D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 1.9242D+00 4.3552D+00 Trust test= 1.07D+00 RLast= 1.45D+00 DXMaxT set to 1.92D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00381 0.00641 0.00951 0.01247 Eigenvalues --- 0.02683 0.05470 0.05867 0.06023 0.07344 Eigenvalues --- 0.07668 0.10457 0.12226 0.15607 0.15801 Eigenvalues --- 0.16096 0.16178 0.16637 0.17296 0.17852 Eigenvalues --- 0.18295 0.20371 0.23826 0.25085 0.29522 Eigenvalues --- 0.30814 0.35457 0.35762 0.35902 0.36003 Eigenvalues --- 0.36177 0.36273 0.37296 0.41845 0.46578 Eigenvalues --- 0.47690 0.55046 0.642731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.73351466D-03 EMin= 1.65932413D-03 Quartic linear search produced a step of -0.07794. Iteration 1 RMS(Cart)= 0.04472291 RMS(Int)= 0.00225702 Iteration 2 RMS(Cart)= 0.00329307 RMS(Int)= 0.00077623 Iteration 3 RMS(Cart)= 0.00001416 RMS(Int)= 0.00077609 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077609 Iteration 1 RMS(Cart)= 0.00016479 RMS(Int)= 0.00006323 Iteration 2 RMS(Cart)= 0.00001637 RMS(Int)= 0.00006600 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00006656 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55741 -0.00341 0.00549 -0.06596 -0.06211 2.49530 R2 2.58440 0.00010 0.00335 -0.03261 -0.02925 2.55515 R3 2.84296 0.00140 0.00036 0.00318 0.00354 2.84649 R4 3.21288 0.02847 -0.01859 0.23006 0.21084 3.42372 R5 2.40809 0.00477 -0.01569 0.19394 0.17917 2.58726 R6 1.88018 0.00123 0.00039 -0.00018 0.00022 1.88040 R7 2.76340 0.00144 0.00040 -0.00471 -0.00431 2.75909 R8 2.03569 0.00034 0.00016 0.00012 0.00028 2.03597 R9 2.04584 -0.00037 0.00008 -0.00280 -0.00272 2.04312 R10 2.04698 -0.00032 -0.00008 0.00132 0.00125 2.04823 R11 2.04132 0.00058 0.00023 0.00076 0.00099 2.04231 R12 2.04452 -0.00015 0.00002 -0.00012 -0.00010 2.04442 R13 2.04275 -0.00081 -0.00010 -0.00076 -0.00086 2.04189 R14 1.82237 0.00501 0.00019 0.00252 0.00270 1.82508 R15 2.16380 0.01289 0.00000 0.00000 0.00000 2.16380 A1 2.00820 0.00590 0.00174 0.02096 0.02218 2.03037 A2 2.11148 -0.00831 -0.00500 0.02678 0.02075 2.13223 A3 1.51336 0.00470 -0.00116 0.01113 0.00925 1.52261 A4 2.02309 0.00152 -0.00189 0.00946 0.00466 2.02775 A5 1.92741 -0.00744 0.00075 -0.03360 -0.03307 1.89434 A6 1.77155 0.00332 0.00824 -0.07417 -0.06551 1.70604 A7 1.40816 -0.00048 -0.00172 0.03514 0.02943 1.43760 A8 2.08900 -0.00110 -0.00272 0.00885 0.00641 2.09541 A9 2.10188 0.00157 -0.00177 0.00200 0.00051 2.10239 A10 2.07174 -0.00030 -0.00192 0.00465 0.00302 2.07476 A11 1.89854 0.00037 -0.00021 0.00483 0.00462 1.90317 A12 1.93519 0.00056 0.00025 -0.00319 -0.00295 1.93223 A13 1.90291 -0.00145 0.00012 -0.00469 -0.00457 1.89834 A14 1.90740 -0.00014 0.00044 0.00391 0.00435 1.91176 A15 1.91050 0.00023 -0.00064 -0.00061 -0.00125 1.90925 A16 1.90914 0.00043 0.00003 -0.00024 -0.00023 1.90892 A17 1.94572 -0.00020 0.00100 -0.01052 -0.00954 1.93618 A18 1.88799 0.00046 0.00046 0.00018 0.00063 1.88863 A19 1.93586 -0.00031 -0.00158 0.00039 -0.00121 1.93466 A20 1.91465 -0.00042 0.00008 -0.00128 -0.00121 1.91344 A21 1.88424 0.00013 0.00020 0.00266 0.00284 1.88708 A22 1.89485 0.00035 -0.00019 0.00904 0.00885 1.90370 A23 2.16772 -0.00914 -0.00230 0.05210 0.04980 2.21752 D1 1.85056 0.00842 0.00357 0.03634 0.03937 1.88993 D2 -1.85815 0.00755 -0.00533 0.14409 0.13933 -1.71882 D3 -0.08757 0.01373 0.00310 0.06583 0.06905 -0.01852 D4 2.91690 -0.00369 -0.04089 0.12490 0.08496 3.00185 D5 -0.00545 -0.00452 -0.02026 0.04282 0.02352 0.01806 D6 0.31289 0.00054 -0.03115 0.01720 -0.01388 0.29901 D7 -2.60946 -0.00029 -0.01052 -0.06489 -0.07532 -2.68479 D8 -1.68871 0.00058 -0.04112 0.12983 0.08767 -1.60104 D9 1.67213 -0.00025 -0.02050 0.04774 0.02622 1.69835 D10 0.70656 0.00160 0.00754 -0.07141 -0.06465 0.64191 D11 2.80449 0.00201 0.00810 -0.06546 -0.05814 2.74635 D12 -1.37581 0.00196 0.00837 -0.07077 -0.06317 -1.43898 D13 -3.00670 0.00202 -0.00006 0.04078 0.04051 -2.96619 D14 -0.90876 0.00243 0.00050 0.04673 0.04702 -0.86175 D15 1.19412 0.00238 0.00077 0.04142 0.04198 1.23610 D16 -0.91811 -0.00406 0.00564 -0.04557 -0.03894 -0.95705 D17 1.17982 -0.00365 0.00621 -0.03962 -0.03243 1.14740 D18 -3.00048 -0.00371 0.00648 -0.04493 -0.03746 -3.03794 D19 2.01223 0.00852 0.04373 -0.05565 -0.01206 2.00017 D20 -0.00456 0.00123 0.04222 -0.07859 -0.03532 -0.03987 D21 -2.15980 0.00116 0.03882 -0.03011 0.00780 -2.15200 D22 1.12136 0.00021 -0.00101 0.02688 0.02587 1.14723 D23 -3.05527 -0.00013 0.00003 0.01894 0.01897 -3.03630 D24 -0.97898 0.00039 -0.00084 0.03032 0.02947 -0.94951 D25 -1.80313 -0.00051 0.01963 -0.05493 -0.03528 -1.83841 D26 0.30343 -0.00085 0.02067 -0.06287 -0.04218 0.26125 D27 2.37972 -0.00032 0.01980 -0.05149 -0.03168 2.34803 Item Value Threshold Converged? Maximum Force 0.027931 0.000450 NO RMS Force 0.005062 0.000300 NO Maximum Displacement 0.173835 0.001800 NO RMS Displacement 0.045986 0.001200 NO Predicted change in Energy=-5.149836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338652 -0.072000 0.212731 2 8 0 -0.180641 1.043378 0.901614 3 7 0 0.790494 -0.740297 -0.113843 4 1 0 0.733148 -1.643993 -0.526389 5 6 0 -1.597312 -0.895167 0.297049 6 1 0 -2.443861 -0.234822 0.386855 7 1 0 -1.711104 -1.511054 -0.584239 8 1 0 -1.541033 -1.529462 1.174139 9 6 0 2.095288 -0.239721 0.308860 10 1 0 2.192127 -0.274306 1.384701 11 1 0 2.857978 -0.858509 -0.144825 12 1 0 2.235832 0.783534 -0.008504 13 8 0 -0.819739 0.966773 -1.191533 14 1 0 -0.347606 1.070081 -2.027695 15 1 0 -0.546916 1.614478 -0.287574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.320453 0.000000 3 N 1.352125 2.270629 0.000000 4 H 2.041131 3.177447 0.995063 0.000000 5 C 1.506300 2.475968 2.427846 2.582602 0.000000 6 H 2.118664 2.649706 3.311685 3.593489 1.077389 7 H 2.142350 3.327943 2.659574 2.448548 1.081173 8 H 2.119958 2.923088 2.778075 2.841973 1.083875 9 C 2.441605 2.679096 1.460049 2.127216 3.750340 10 H 2.796298 2.756754 2.104129 2.767115 3.991028 11 H 3.311327 3.734356 2.071092 2.297276 4.477299 12 H 2.721921 2.595222 2.102893 2.901577 4.195759 13 O 1.811753 2.189881 2.582315 3.109658 2.507452 14 H 2.514744 2.934185 2.869768 3.284531 3.290653 15 H 1.771409 1.369117 2.713635 3.509021 2.782703 6 7 8 9 10 6 H 0.000000 7 H 1.763158 0.000000 8 H 1.763805 1.766680 0.000000 9 C 4.539822 4.111269 3.954108 0.000000 10 H 4.742325 4.543290 3.944139 1.080744 0.000000 11 H 5.364808 4.636314 4.641243 1.081862 1.767512 12 H 4.805506 4.601620 4.584027 1.080520 1.749845 13 O 2.563769 2.702399 3.513952 3.493450 4.153143 14 H 3.453565 3.256524 4.293441 3.625300 4.461173 15 H 2.733710 3.348477 3.606832 3.282534 3.723757 11 12 13 14 15 11 H 0.000000 12 H 1.761237 0.000000 13 O 4.237081 3.281714 0.000000 14 H 4.188129 3.291412 0.965789 0.000000 15 H 4.210623 2.917539 1.145032 1.834152 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292217 0.211152 -0.167939 2 8 0 -0.162799 -0.574969 -1.220964 3 7 0 0.845177 0.515039 0.497065 4 1 0 0.831309 1.194946 1.223483 5 6 0 -1.421798 1.199235 -0.038788 6 1 0 -2.315745 0.767947 -0.457852 7 1 0 -1.593511 1.450157 0.998751 8 1 0 -1.163938 2.097389 -0.587981 9 6 0 2.132128 0.003701 0.034427 10 1 0 2.390539 0.422168 -0.927922 11 1 0 2.885049 0.274519 0.762569 12 1 0 2.105928 -1.072100 -0.062985 13 8 0 -1.091791 -1.184348 0.666153 14 1 0 -0.763676 -1.668542 1.434689 15 1 0 -0.764148 -1.481742 -0.389926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7888840 2.7958763 2.4853677 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.4831617595 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.17D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999387 -0.032797 0.006487 0.010426 Ang= -4.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322637. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.159695156 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015582741 -0.009306783 0.027518295 2 8 -0.004618630 -0.010129113 0.002413367 3 7 -0.001871723 -0.004659375 0.002023985 4 1 -0.000230273 -0.001050727 0.000167293 5 6 -0.001575849 0.001202855 -0.001693998 6 1 0.000171616 -0.000151142 -0.000343157 7 1 -0.000675753 -0.000078938 0.000226758 8 1 0.000504103 0.000641535 0.000317163 9 6 0.003238403 0.002032428 -0.003627580 10 1 0.000610597 0.000326539 0.000422968 11 1 0.000250580 0.000270039 0.000806100 12 1 -0.000258901 -0.000819077 0.000079669 13 8 -0.006565507 0.034342144 -0.000691035 14 1 0.002794631 0.000305998 0.000188756 15 1 -0.007356034 -0.012926383 -0.027808583 ------------------------------------------------------------------- Cartesian Forces: Max 0.034342144 RMS 0.008832497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030139429 RMS 0.005435237 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.40D-03 DEPred=-5.15D-03 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 3.2362D+00 1.2283D+00 Trust test= 1.63D+00 RLast= 4.09D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00348 0.00459 0.00733 0.01171 Eigenvalues --- 0.01693 0.05783 0.05986 0.07394 0.07674 Eigenvalues --- 0.08011 0.08792 0.12339 0.15700 0.16020 Eigenvalues --- 0.16090 0.16185 0.16607 0.17333 0.17822 Eigenvalues --- 0.18337 0.20368 0.24189 0.27699 0.30743 Eigenvalues --- 0.35207 0.35760 0.35870 0.35941 0.36098 Eigenvalues --- 0.36194 0.37148 0.41439 0.45238 0.47442 Eigenvalues --- 0.53153 0.56105 0.935291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39898366D-02 EMin= 1.82382524D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09661226 RMS(Int)= 0.08762644 Iteration 2 RMS(Cart)= 0.03936358 RMS(Int)= 0.05143209 Iteration 3 RMS(Cart)= 0.03654493 RMS(Int)= 0.02215069 Iteration 4 RMS(Cart)= 0.02801026 RMS(Int)= 0.00804909 Iteration 5 RMS(Cart)= 0.00072774 RMS(Int)= 0.00800369 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00800369 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00800369 Iteration 1 RMS(Cart)= 0.00152802 RMS(Int)= 0.00048310 Iteration 2 RMS(Cart)= 0.00011605 RMS(Int)= 0.00049970 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00050226 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00050246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49530 -0.01091 -0.12422 -0.08647 -0.22395 2.27135 R2 2.55515 0.00341 -0.05851 -0.02401 -0.08251 2.47263 R3 2.84649 0.00035 0.00708 0.00126 0.00833 2.85483 R4 3.42372 0.03014 0.42167 0.34971 0.76475 4.18847 R5 2.58726 0.00773 0.35833 0.24044 0.60648 3.19373 R6 1.88040 0.00090 0.00043 0.00318 0.00361 1.88401 R7 2.75909 0.00338 -0.00862 0.00939 0.00077 2.75986 R8 2.03597 -0.00026 0.00057 -0.00179 -0.00122 2.03475 R9 2.04312 -0.00007 -0.00545 -0.00244 -0.00789 2.03523 R10 2.04823 -0.00009 0.00249 0.00005 0.00254 2.05077 R11 2.04231 0.00047 0.00198 0.00197 0.00395 2.04626 R12 2.04442 -0.00032 -0.00020 -0.00233 -0.00252 2.04190 R13 2.04189 -0.00083 -0.00172 -0.00374 -0.00546 2.03643 R14 1.82508 0.00124 0.00541 0.00830 0.01371 1.83879 R15 2.16380 -0.02532 0.00000 0.00000 0.00000 2.16380 A1 2.03037 0.00485 0.04435 0.05388 0.09094 2.12132 A2 2.13223 -0.00332 0.04150 -0.01983 0.00553 2.13776 A3 1.52261 -0.00320 0.01849 -0.00617 0.00491 1.52752 A4 2.02775 -0.00118 0.00932 0.00247 -0.01462 2.01313 A5 1.89434 0.00178 -0.06614 -0.04126 -0.10480 1.78954 A6 1.70604 0.00043 -0.13102 -0.03445 -0.16611 1.53993 A7 1.43760 -0.00530 0.05886 0.04525 0.06333 1.50093 A8 2.09541 -0.00127 0.01282 -0.00799 0.00177 2.09719 A9 2.10239 0.00195 0.00102 0.01375 0.01169 2.11409 A10 2.07476 -0.00050 0.00604 -0.00651 -0.00355 2.07121 A11 1.90317 -0.00008 0.00925 0.00193 0.01108 1.91424 A12 1.93223 0.00126 -0.00590 0.01452 0.00849 1.94072 A13 1.89834 -0.00127 -0.00915 -0.01916 -0.02832 1.87002 A14 1.91176 -0.00051 0.00870 0.00168 0.01018 1.92193 A15 1.90925 0.00037 -0.00249 -0.00179 -0.00427 1.90498 A16 1.90892 0.00022 -0.00045 0.00254 0.00205 1.91097 A17 1.93618 0.00082 -0.01909 -0.00583 -0.02510 1.91108 A18 1.88863 0.00093 0.00127 0.00644 0.00765 1.89628 A19 1.93466 -0.00062 -0.00242 -0.00960 -0.01216 1.92250 A20 1.91344 -0.00078 -0.00241 -0.00259 -0.00510 1.90835 A21 1.88708 -0.00025 0.00568 0.00569 0.01109 1.89817 A22 1.90370 -0.00013 0.01770 0.00602 0.02371 1.92740 A23 2.21752 -0.00333 0.09960 0.03306 0.13266 2.35018 D1 1.88993 -0.00071 0.07874 -0.03560 0.03324 1.92317 D2 -1.71882 -0.00006 0.27865 0.05248 0.33432 -1.38449 D3 -0.01852 -0.00168 0.13810 0.00724 0.14059 0.12207 D4 3.00185 -0.00080 0.16992 -0.09187 0.08912 3.09098 D5 0.01806 -0.00205 0.04703 -0.08569 -0.02791 -0.00985 D6 0.29901 -0.00069 -0.02776 -0.16739 -0.19471 0.10430 D7 -2.68479 -0.00195 -0.15065 -0.16121 -0.31174 -2.99652 D8 -1.60104 -0.00173 0.17533 -0.10012 0.06418 -1.53686 D9 1.69835 -0.00299 0.05245 -0.09394 -0.05285 1.64550 D10 0.64191 -0.00210 -0.12930 -0.01205 -0.14624 0.49567 D11 2.74635 -0.00199 -0.11627 0.00034 -0.12072 2.62563 D12 -1.43898 -0.00176 -0.12634 0.00020 -0.13095 -1.56993 D13 -2.96619 0.00005 0.08101 0.08870 0.16374 -2.80245 D14 -0.86175 0.00016 0.09404 0.10109 0.18926 -0.67249 D15 1.23610 0.00039 0.08397 0.10096 0.17903 1.41513 D16 -0.95705 0.00195 -0.07788 0.02015 -0.04705 -1.00410 D17 1.14740 0.00206 -0.06485 0.03254 -0.02153 1.12586 D18 -3.03794 0.00230 -0.07492 0.03241 -0.03176 -3.06970 D19 2.00017 0.00181 -0.02412 -0.00594 -0.03089 1.96928 D20 -0.03987 -0.00242 -0.07063 -0.05616 -0.11645 -0.15632 D21 -2.15200 -0.00195 0.01560 -0.02774 -0.02165 -2.17366 D22 1.14723 0.00027 0.05173 -0.00283 0.04885 1.19608 D23 -3.03630 0.00040 0.03793 -0.00544 0.03240 -3.00390 D24 -0.94951 0.00045 0.05893 0.00024 0.05894 -0.89057 D25 -1.83841 -0.00090 -0.07056 0.00344 -0.06693 -1.90534 D26 0.26125 -0.00077 -0.08437 0.00082 -0.08338 0.17787 D27 2.34803 -0.00072 -0.06337 0.00651 -0.05684 2.29120 Item Value Threshold Converged? Maximum Force 0.031119 0.000450 NO RMS Force 0.004345 0.000300 NO Maximum Displacement 0.489741 0.001800 NO RMS Displacement 0.145869 0.001200 NO Predicted change in Energy=-2.722910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266611 -0.131557 0.448509 2 8 0 -0.181814 0.913255 1.036600 3 7 0 0.797172 -0.782748 0.053054 4 1 0 0.704494 -1.668580 -0.394909 5 6 0 -1.572454 -0.877133 0.303123 6 1 0 -2.392317 -0.179371 0.321253 7 1 0 -1.594077 -1.450518 -0.608298 8 1 0 -1.655380 -1.545953 1.153713 9 6 0 2.138045 -0.259258 0.299938 10 1 0 2.349025 -0.292067 1.361513 11 1 0 2.852169 -0.876408 -0.226075 12 1 0 2.205120 0.762714 -0.035262 13 8 0 -0.812556 1.037455 -1.353701 14 1 0 -0.386733 1.210936 -2.211251 15 1 0 -0.806076 1.618147 -0.366861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.201946 0.000000 3 N 1.308461 2.191393 0.000000 4 H 2.004205 3.082309 0.996975 0.000000 5 C 1.510710 2.382720 2.384654 2.509608 0.000000 6 H 2.130048 2.567465 3.257121 3.510110 1.076743 7 H 2.149108 3.207429 2.569315 2.318731 1.076999 8 H 2.103926 2.869288 2.794449 2.825291 1.085219 9 C 2.412623 2.701704 1.460456 2.126986 3.761593 10 H 2.775048 2.821971 2.088320 2.772055 4.103717 11 H 3.276684 3.741964 2.075981 2.295332 4.456158 12 H 2.672679 2.620879 2.092504 2.879656 4.132030 13 O 2.216440 2.475237 2.807726 3.247052 2.643512 14 H 2.981786 3.267896 3.240909 3.575121 3.476787 15 H 2.004324 1.690052 2.917367 3.617344 2.694927 6 7 8 9 10 6 H 0.000000 7 H 1.765521 0.000000 8 H 1.761707 1.765659 0.000000 9 C 4.531117 4.021533 4.095678 0.000000 10 H 4.855427 4.557436 4.201269 1.082835 0.000000 11 H 5.318841 4.499423 4.761313 1.080526 1.764949 12 H 4.706492 4.434035 4.652641 1.077630 1.756205 13 O 2.604186 2.712270 3.697496 3.622435 4.374427 14 H 3.516945 3.333238 4.531323 3.852538 4.744264 15 H 2.494140 3.177411 3.611785 3.554872 4.073187 11 12 13 14 15 11 H 0.000000 12 H 1.772513 0.000000 13 O 4.285397 3.304563 0.000000 14 H 4.334561 3.413728 0.973044 0.000000 15 H 4.430054 3.147860 1.145032 1.934799 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168004 0.403234 -0.233447 2 8 0 -0.141283 -0.067936 -1.338870 3 7 0 0.885441 0.388628 0.542510 4 1 0 0.853227 0.823488 1.439069 5 6 0 -1.330464 1.226456 0.269780 6 1 0 -2.234737 0.918678 -0.227150 7 1 0 -1.442840 1.130221 1.336568 8 1 0 -1.121462 2.261560 0.019626 9 6 0 2.140182 -0.214257 0.100822 10 1 0 2.568541 0.383876 -0.693706 11 1 0 2.823918 -0.240908 0.937083 12 1 0 1.962781 -1.209679 -0.271937 13 8 0 -1.264340 -1.412521 0.409738 14 1 0 -1.060616 -2.163288 0.994254 15 1 0 -1.152198 -1.273287 -0.721251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4172224 2.6930182 2.3585351 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.3344275324 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.19D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989666 -0.138548 0.009840 0.035612 Ang= -16.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4322237. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.176135945 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027879396 -0.056664303 -0.004271418 2 8 0.000446531 0.065709329 0.033623481 3 7 0.030246187 -0.027671578 -0.010658085 4 1 0.000857645 0.002528264 -0.000336396 5 6 0.001674842 -0.003123530 0.002591200 6 1 0.000326794 -0.000286745 -0.000729880 7 1 -0.001835944 0.000073316 -0.001493764 8 1 -0.002477110 -0.001220049 0.000095279 9 6 -0.002000938 -0.002693002 0.003053808 10 1 0.002995694 0.002000331 -0.000475109 11 1 0.000496293 0.001407262 -0.000405023 12 1 0.001237980 0.001248483 -0.001158677 13 8 -0.023752354 0.025529229 0.056522172 14 1 0.002159580 0.022718367 0.021135108 15 1 0.017504195 -0.029555372 -0.097492696 ------------------------------------------------------------------- Cartesian Forces: Max 0.097492696 RMS 0.024672489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078792372 RMS 0.017483383 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.64D-02 DEPred=-2.72D-02 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 3.2362D+00 3.7385D+00 Trust test= 6.04D-01 RLast= 1.25D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00381 0.00646 0.01202 0.01492 Eigenvalues --- 0.02237 0.04042 0.05816 0.06191 0.07531 Eigenvalues --- 0.07742 0.08224 0.12035 0.15445 0.15663 Eigenvalues --- 0.16017 0.16200 0.16563 0.17353 0.17720 Eigenvalues --- 0.18113 0.19352 0.24140 0.27229 0.30841 Eigenvalues --- 0.35450 0.35757 0.35858 0.36056 0.36109 Eigenvalues --- 0.36210 0.38139 0.41546 0.44124 0.47312 Eigenvalues --- 0.54435 0.56775 0.992821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81917613D-02 EMin= 1.50978896D-03 Quartic linear search produced a step of -0.16417. Iteration 1 RMS(Cart)= 0.06313774 RMS(Int)= 0.00288549 Iteration 2 RMS(Cart)= 0.00290843 RMS(Int)= 0.00080566 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00080561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080561 Iteration 1 RMS(Cart)= 0.00010590 RMS(Int)= 0.00003270 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27135 0.06944 0.03677 0.08107 0.11874 2.39009 R2 2.47263 0.04206 0.01355 0.02526 0.03881 2.51144 R3 2.85483 0.00420 -0.00137 0.00509 0.00372 2.85855 R4 4.18847 0.00187 -0.12555 0.27031 0.14523 4.33369 R5 3.19373 0.02228 -0.09957 0.17483 0.07468 3.26842 R6 1.88401 -0.00217 -0.00059 0.00218 0.00159 1.88560 R7 2.75986 0.00338 -0.00013 0.01735 0.01722 2.77708 R8 2.03475 -0.00045 0.00020 -0.00125 -0.00105 2.03370 R9 2.03523 0.00126 0.00129 -0.00068 0.00062 2.03585 R10 2.05077 0.00102 -0.00042 -0.00006 -0.00048 2.05029 R11 2.04626 0.00006 -0.00065 0.00056 -0.00009 2.04618 R12 2.04190 -0.00028 0.00041 -0.00312 -0.00270 2.03920 R13 2.03643 0.00162 0.00090 -0.00006 0.00084 2.03727 R14 1.83879 -0.01363 -0.00225 0.00424 0.00199 1.84077 R15 2.16380 -0.07879 0.00000 0.00000 0.00000 2.16380 A1 2.12132 -0.00532 -0.01493 0.04423 0.03021 2.15153 A2 2.13776 0.00829 -0.00091 -0.06556 -0.06426 2.07350 A3 1.52752 -0.02010 -0.00081 -0.02407 -0.02359 1.50394 A4 2.01313 -0.00210 0.00240 0.02309 0.02833 2.04146 A5 1.78954 0.02403 0.01721 -0.00460 0.01174 1.80128 A6 1.53993 -0.00678 0.02727 0.00872 0.03634 1.57627 A7 1.50093 -0.00836 -0.01040 0.00663 -0.00091 1.50001 A8 2.09719 0.00117 -0.00029 -0.00782 -0.00784 2.08935 A9 2.11409 -0.00103 -0.00192 0.00985 0.00820 2.12229 A10 2.07121 -0.00010 0.00058 -0.00070 0.00015 2.07136 A11 1.91424 -0.00108 -0.00182 -0.00312 -0.00492 1.90932 A12 1.94072 0.00131 -0.00139 0.01679 0.01540 1.95612 A13 1.87002 0.00387 0.00465 -0.00459 0.00002 1.87004 A14 1.92193 -0.00128 -0.00167 -0.00689 -0.00850 1.91343 A15 1.90498 -0.00122 0.00070 -0.00413 -0.00344 1.90154 A16 1.91097 -0.00151 -0.00034 0.00174 0.00134 1.91231 A17 1.91108 0.00544 0.00412 0.00694 0.01107 1.92215 A18 1.89628 0.00038 -0.00126 0.00398 0.00271 1.89899 A19 1.92250 -0.00018 0.00200 -0.00892 -0.00690 1.91560 A20 1.90835 -0.00163 0.00084 -0.00214 -0.00134 1.90701 A21 1.89817 -0.00213 -0.00182 0.00148 -0.00029 1.89787 A22 1.92740 -0.00182 -0.00389 -0.00124 -0.00514 1.92226 A23 2.35018 0.00994 -0.02178 -0.06198 -0.08376 2.26642 D1 1.92317 -0.02710 -0.00546 -0.05267 -0.05751 1.86566 D2 -1.38449 -0.02076 -0.05489 -0.03719 -0.09287 -1.47736 D3 0.12207 -0.04240 -0.02308 -0.03672 -0.05919 0.06287 D4 3.09098 0.00576 -0.01463 -0.04278 -0.05937 3.03161 D5 -0.00985 0.00454 0.00458 -0.08169 -0.07898 -0.08883 D6 0.10430 -0.00113 0.03196 -0.04897 -0.01628 0.08802 D7 -2.99652 -0.00234 0.05118 -0.08788 -0.03590 -3.03243 D8 -1.53686 -0.00467 -0.01054 -0.06254 -0.07195 -1.60881 D9 1.64550 -0.00589 0.00868 -0.10144 -0.09157 1.55393 D10 0.49567 -0.01102 0.02401 0.00455 0.02789 0.52357 D11 2.62563 -0.01251 0.01982 0.00489 0.02400 2.64963 D12 -1.56993 -0.01120 0.02150 0.01381 0.03464 -1.53529 D13 -2.80245 -0.00542 -0.02688 0.02168 -0.00437 -2.80682 D14 -0.67249 -0.00690 -0.03107 0.02202 -0.00827 -0.68076 D15 1.41513 -0.00559 -0.02939 0.03094 0.00237 1.41750 D16 -1.00410 0.01782 0.00772 0.02256 0.03017 -0.97393 D17 1.12586 0.01634 0.00353 0.02290 0.02627 1.15213 D18 -3.06970 0.01765 0.00521 0.03182 0.03691 -3.03279 D19 1.96928 -0.01803 0.00507 -0.04858 -0.04329 1.92599 D20 -0.15632 -0.00992 0.01912 -0.08801 -0.06976 -0.22608 D21 -2.17366 -0.00793 0.00355 -0.11342 -0.10922 -2.28288 D22 1.19608 0.00018 -0.00802 0.01015 0.00213 1.19821 D23 -3.00390 0.00163 -0.00532 0.01399 0.00872 -2.99518 D24 -0.89057 -0.00048 -0.00968 0.00950 -0.00012 -0.89069 D25 -1.90534 -0.00105 0.01099 -0.02802 -0.01711 -1.92245 D26 0.17787 0.00039 0.01369 -0.02418 -0.01052 0.16735 D27 2.29120 -0.00171 0.00933 -0.02867 -0.01935 2.27184 Item Value Threshold Converged? Maximum Force 0.075000 0.000450 NO RMS Force 0.014335 0.000300 NO Maximum Displacement 0.212350 0.001800 NO RMS Displacement 0.063672 0.001200 NO Predicted change in Energy=-1.120483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287985 -0.172303 0.446269 2 8 0 -0.263323 0.917513 1.087647 3 7 0 0.808705 -0.820344 0.067393 4 1 0 0.730063 -1.721880 -0.352940 5 6 0 -1.601198 -0.911677 0.315915 6 1 0 -2.412082 -0.204164 0.324483 7 1 0 -1.645723 -1.502367 -0.583937 8 1 0 -1.690340 -1.560255 1.181103 9 6 0 2.148535 -0.253488 0.275152 10 1 0 2.382918 -0.228697 1.331979 11 1 0 2.870776 -0.871773 -0.235281 12 1 0 2.182440 0.752547 -0.110836 13 8 0 -0.806649 1.098472 -1.390931 14 1 0 -0.274363 1.299073 -2.181684 15 1 0 -0.763768 1.658258 -0.392985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.264782 0.000000 3 N 1.328997 2.282610 0.000000 4 H 2.018996 3.166782 0.997814 0.000000 5 C 1.512677 2.394038 2.424405 2.557063 0.000000 6 H 2.127823 2.541209 3.289261 3.554636 1.076188 7 H 2.161908 3.249777 2.629374 2.397062 1.077326 8 H 2.105467 2.860848 2.834263 2.870150 1.084966 9 C 2.443870 2.801509 1.469569 2.136057 3.807278 10 H 2.814496 2.894147 2.104132 2.792934 4.167977 11 H 3.306288 3.843730 2.084800 2.306334 4.505991 12 H 2.696056 2.728614 2.095925 2.879376 4.155439 13 O 2.293291 2.543875 2.901367 3.375395 2.754147 14 H 3.011855 3.291540 3.274647 3.671421 3.589694 15 H 2.069219 1.729572 2.971210 3.695736 2.794350 6 7 8 9 10 6 H 0.000000 7 H 1.760075 0.000000 8 H 1.758889 1.766552 0.000000 9 C 4.561150 4.085845 4.155159 0.000000 10 H 4.899762 4.639281 4.288035 1.082789 0.000000 11 H 5.354215 4.573617 4.825342 1.079097 1.762911 12 H 4.713219 4.468031 4.692184 1.078074 1.756345 13 O 2.686432 2.849500 3.803301 3.651951 4.398745 14 H 3.620834 3.504496 4.635632 3.783771 4.662730 15 H 2.588496 3.286923 3.700691 3.547209 4.054347 11 12 13 14 15 11 H 0.000000 12 H 1.768533 0.000000 13 O 4.329070 3.270010 0.000000 14 H 4.288701 3.259292 0.974094 0.000000 15 H 4.431234 3.095168 1.145031 1.888909 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178391 0.431441 -0.200836 2 8 0 -0.228770 -0.022421 -1.380304 3 7 0 0.926491 0.421545 0.537658 4 1 0 0.932204 0.877485 1.425194 5 6 0 -1.341402 1.249264 0.315658 6 1 0 -2.248818 0.920667 -0.160577 7 1 0 -1.446137 1.173796 1.385221 8 1 0 -1.153287 2.281878 0.040936 9 6 0 2.160009 -0.225435 0.069170 10 1 0 2.577278 0.326666 -0.763599 11 1 0 2.873332 -0.241691 0.878710 12 1 0 1.943762 -1.230555 -0.255201 13 8 0 -1.243484 -1.501010 0.423977 14 1 0 -0.910260 -2.260148 0.935379 15 1 0 -1.116773 -1.343081 -0.703010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1208220 2.6333050 2.2666099 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.2782468438 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.007463 -0.012863 -0.004650 Ang= -1.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.187039490 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015699249 0.010311037 0.037092431 2 8 0.009256741 -0.017882661 -0.020990948 3 7 0.008305944 -0.002533546 -0.000208126 4 1 -0.000074999 0.002969232 -0.000807227 5 6 0.005387732 -0.003631008 -0.002312357 6 1 0.001384663 0.001113817 -0.000348087 7 1 -0.000394522 -0.000878086 -0.001820309 8 1 -0.001649727 -0.001076500 -0.000069583 9 6 -0.006180999 -0.001754195 0.003770284 10 1 0.000874293 0.001199879 -0.000809271 11 1 0.000279731 0.000171768 -0.001178600 12 1 0.000866055 0.001243361 -0.000874871 13 8 -0.017002460 0.029108146 0.061424715 14 1 0.001368393 0.016937774 0.020638296 15 1 0.013278404 -0.035299018 -0.093506346 ------------------------------------------------------------------- Cartesian Forces: Max 0.093506346 RMS 0.020314947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088405119 RMS 0.014323219 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-02 DEPred=-1.12D-02 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D+00 1.0548D+00 Trust test= 9.73D-01 RLast= 3.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00384 0.00649 0.01208 0.01297 Eigenvalues --- 0.02314 0.03982 0.05710 0.06173 0.07543 Eigenvalues --- 0.07694 0.08081 0.11835 0.15550 0.15662 Eigenvalues --- 0.16018 0.16185 0.16500 0.17310 0.17715 Eigenvalues --- 0.18128 0.19040 0.23658 0.26971 0.31011 Eigenvalues --- 0.35416 0.35756 0.35822 0.36043 0.36076 Eigenvalues --- 0.36194 0.38103 0.40754 0.44219 0.47382 Eigenvalues --- 0.54442 0.69504 0.916711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56474960D-02 EMin= 1.56169394D-03 Quartic linear search produced a step of 0.17930. Iteration 1 RMS(Cart)= 0.05434364 RMS(Int)= 0.00673238 Iteration 2 RMS(Cart)= 0.00931156 RMS(Int)= 0.00074445 Iteration 3 RMS(Cart)= 0.00007115 RMS(Int)= 0.00073940 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00073940 Iteration 1 RMS(Cart)= 0.00010822 RMS(Int)= 0.00003161 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00003258 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39009 -0.02707 0.02129 -0.00606 0.01432 2.40442 R2 2.51144 0.00276 0.00696 0.00756 0.01452 2.52596 R3 2.85855 -0.00153 0.00067 0.00755 0.00822 2.86677 R4 4.33369 0.00183 0.02604 0.21457 0.24013 4.57382 R5 3.26842 0.01268 0.01339 0.17697 0.19097 3.45938 R6 1.88560 -0.00234 0.00028 -0.00377 -0.00348 1.88211 R7 2.77708 -0.00333 0.00309 -0.00936 -0.00627 2.77081 R8 2.03370 -0.00031 -0.00019 0.00212 0.00193 2.03563 R9 2.03585 0.00202 0.00011 0.00399 0.00410 2.03995 R10 2.05029 0.00072 -0.00009 0.00168 0.00160 2.05188 R11 2.04618 -0.00057 -0.00002 -0.00256 -0.00257 2.04360 R12 2.03920 0.00065 -0.00048 0.00144 0.00095 2.04015 R13 2.03727 0.00150 0.00015 0.00422 0.00437 2.04164 R14 1.84077 -0.01252 0.00036 -0.00596 -0.00560 1.83517 R15 2.16380 -0.08841 0.00000 0.00000 0.00000 2.16380 A1 2.15153 -0.01750 0.00542 -0.06298 -0.05819 2.09334 A2 2.07350 0.02059 -0.01152 0.04964 0.03731 2.11080 A3 1.50394 -0.01094 -0.00423 0.00330 -0.00149 1.50245 A4 2.04146 -0.00201 0.00508 0.02669 0.03086 2.07233 A5 1.80128 0.01792 0.00211 -0.01134 -0.00899 1.79229 A6 1.57627 -0.00998 0.00652 -0.05600 -0.04775 1.52852 A7 1.50001 -0.00098 -0.00016 0.00573 0.00256 1.50258 A8 2.08935 0.00178 -0.00141 0.00265 0.00088 2.09023 A9 2.12229 -0.00384 0.00147 -0.01230 -0.01119 2.11110 A10 2.07136 0.00208 0.00003 0.01048 0.01014 2.08150 A11 1.90932 -0.00309 -0.00088 -0.01539 -0.01627 1.89305 A12 1.95612 0.00022 0.00276 -0.00399 -0.00132 1.95479 A13 1.87004 0.00323 0.00000 0.02569 0.02569 1.89573 A14 1.91343 0.00066 -0.00152 -0.00056 -0.00218 1.91125 A15 1.90154 0.00005 -0.00062 -0.00104 -0.00154 1.89999 A16 1.91231 -0.00104 0.00024 -0.00422 -0.00408 1.90822 A17 1.92215 0.00234 0.00199 0.00459 0.00656 1.92871 A18 1.89899 -0.00062 0.00049 -0.00771 -0.00722 1.89177 A19 1.91560 0.00038 -0.00124 0.00642 0.00518 1.92077 A20 1.90701 -0.00008 -0.00024 0.00238 0.00215 1.90916 A21 1.89787 -0.00108 -0.00005 -0.00253 -0.00261 1.89526 A22 1.92226 -0.00092 -0.00092 -0.00312 -0.00404 1.91822 A23 2.26642 0.00135 -0.01502 -0.07909 -0.09411 2.17231 D1 1.86566 -0.02087 -0.01031 -0.06494 -0.07451 1.79115 D2 -1.47736 -0.01447 -0.01665 0.01833 0.00110 -1.47626 D3 0.06287 -0.03365 -0.01061 -0.04808 -0.05889 0.00398 D4 3.03161 0.00563 -0.01064 0.12844 0.11689 -3.13469 D5 -0.08883 0.00482 -0.01416 0.08167 0.06674 -0.02209 D6 0.08802 -0.00314 -0.00292 0.04388 0.04195 0.12996 D7 -3.03243 -0.00395 -0.00644 -0.00289 -0.00820 -3.04062 D8 -1.60881 -0.00067 -0.01290 0.10705 0.09385 -1.51496 D9 1.55393 -0.00148 -0.01642 0.06028 0.04371 1.59764 D10 0.52357 -0.00708 0.00500 -0.03715 -0.03406 0.48951 D11 2.64963 -0.00825 0.00430 -0.05123 -0.04879 2.60084 D12 -1.53529 -0.00731 0.00621 -0.04212 -0.03770 -1.57299 D13 -2.80682 -0.00309 -0.00078 0.03027 0.03040 -2.77642 D14 -0.68076 -0.00426 -0.00148 0.01619 0.01568 -0.66508 D15 1.41750 -0.00332 0.00043 0.02531 0.02676 1.44427 D16 -0.97393 0.01162 0.00541 -0.00835 -0.00211 -0.97604 D17 1.15213 0.01046 0.00471 -0.02243 -0.01684 1.13529 D18 -3.03279 0.01140 0.00662 -0.01331 -0.00575 -3.03854 D19 1.92599 -0.02479 -0.00776 -0.19414 -0.20203 1.72396 D20 -0.22608 -0.00550 -0.01251 -0.12922 -0.14132 -0.36740 D21 -2.28288 -0.00307 -0.01958 -0.14036 -0.16022 -2.44310 D22 1.19821 0.00013 0.00038 0.01352 0.01398 1.21218 D23 -2.99518 0.00106 0.00156 0.01444 0.01607 -2.97912 D24 -0.89069 -0.00023 -0.00002 0.00976 0.00980 -0.88089 D25 -1.92245 -0.00066 -0.00307 -0.03269 -0.03581 -1.95826 D26 0.16735 0.00026 -0.00189 -0.03177 -0.03372 0.13363 D27 2.27184 -0.00103 -0.00347 -0.03645 -0.03999 2.23185 Item Value Threshold Converged? Maximum Force 0.032683 0.000450 NO RMS Force 0.008756 0.000300 NO Maximum Displacement 0.200973 0.001800 NO RMS Displacement 0.057704 0.001200 NO Predicted change in Energy=-9.568658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283981 -0.211598 0.479996 2 8 0 -0.198119 0.901677 1.090039 3 7 0 0.825435 -0.838126 0.075797 4 1 0 0.754873 -1.706550 -0.406714 5 6 0 -1.615672 -0.925149 0.342823 6 1 0 -2.400720 -0.187626 0.354749 7 1 0 -1.674607 -1.499616 -0.569224 8 1 0 -1.743317 -1.587476 1.193713 9 6 0 2.148962 -0.248309 0.300041 10 1 0 2.394600 -0.258105 1.353156 11 1 0 2.877826 -0.830535 -0.243382 12 1 0 2.162319 0.774651 -0.047251 13 8 0 -0.897955 1.090758 -1.465527 14 1 0 -0.285281 1.337273 -2.177533 15 1 0 -0.686359 1.667645 -0.499335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.272362 0.000000 3 N 1.336682 2.259040 0.000000 4 H 2.024934 3.154570 0.995971 0.000000 5 C 1.517028 2.430038 2.457209 2.606123 0.000000 6 H 2.120577 2.564895 3.302884 3.583954 1.077211 7 H 2.166493 3.270991 2.665301 2.443686 1.079498 8 H 2.128872 2.931599 2.899956 2.969259 1.085811 9 C 2.439866 2.730450 1.466252 2.137628 3.825234 10 H 2.817688 2.852458 2.104840 2.807818 4.189034 11 H 3.302027 3.773593 2.077076 2.302392 4.532561 12 H 2.689807 2.623210 2.098440 2.875148 4.161093 13 O 2.420362 2.656395 3.011037 3.417288 2.801630 14 H 3.075949 3.297631 3.323183 3.671863 3.638776 15 H 2.156977 1.830627 2.982480 3.670276 2.880180 6 7 8 9 10 6 H 0.000000 7 H 1.761331 0.000000 8 H 1.759438 1.766462 0.000000 9 C 4.550416 4.115953 4.212108 0.000000 10 H 4.898661 4.668548 4.349139 1.081427 0.000000 11 H 5.351088 4.612861 4.898282 1.079600 1.763552 12 H 4.680696 4.490740 4.730077 1.080387 1.755471 13 O 2.684395 2.848963 3.867704 3.767497 4.539308 14 H 3.634949 3.544690 4.695245 3.818112 4.710919 15 H 2.666557 3.318594 3.818296 3.514104 4.078301 11 12 13 14 15 11 H 0.000000 12 H 1.768343 0.000000 13 O 4.409254 3.387729 0.000000 14 H 4.294831 3.293234 0.971129 0.000000 15 H 4.360026 3.019402 1.145032 1.756803 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139098 0.483992 -0.197665 2 8 0 -0.118151 0.017890 -1.381395 3 7 0 0.943138 0.379177 0.579830 4 1 0 0.921855 0.739695 1.508017 5 6 0 -1.316386 1.302616 0.297532 6 1 0 -2.197553 0.991866 -0.238530 7 1 0 -1.477270 1.179289 1.357825 8 1 0 -1.125560 2.349631 0.082292 9 6 0 2.154704 -0.292607 0.099510 10 1 0 2.631466 0.293543 -0.674189 11 1 0 2.833083 -0.407396 0.931473 12 1 0 1.904394 -1.261619 -0.307428 13 8 0 -1.404111 -1.496364 0.382061 14 1 0 -1.024368 -2.290540 0.792148 15 1 0 -1.085238 -1.384916 -0.712012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0358612 2.5620381 2.1896818 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.7739004400 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.012357 0.016730 0.019331 Ang= -3.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.198570311 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254941 0.030129679 0.038015277 2 8 -0.002156479 -0.033711009 -0.024524053 3 7 -0.004539624 -0.003922665 -0.001482065 4 1 0.000974370 0.000046123 -0.000010604 5 6 0.007101076 -0.001013408 -0.001877219 6 1 0.001252724 0.000279174 -0.000580501 7 1 0.000374407 0.000482573 -0.000718335 8 1 0.000693135 0.000232303 -0.000144766 9 6 -0.003391325 -0.001139779 -0.000256446 10 1 0.000276219 0.000966194 0.000014462 11 1 0.000721733 0.000277003 -0.000389527 12 1 0.000440308 -0.000287581 0.000125772 13 8 0.009909995 0.050001983 0.072016338 14 1 0.000741065 0.005326719 0.007793166 15 1 -0.013652546 -0.047667310 -0.087981502 ------------------------------------------------------------------- Cartesian Forces: Max 0.087981502 RMS 0.022252709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095695273 RMS 0.013609046 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.15D-02 DEPred=-9.57D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 5.0454D+00 1.5027D+00 Trust test= 1.21D+00 RLast= 5.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00390 0.00665 0.00995 0.01246 Eigenvalues --- 0.02072 0.03425 0.05711 0.06066 0.07504 Eigenvalues --- 0.07709 0.08170 0.12269 0.15309 0.15776 Eigenvalues --- 0.16003 0.16210 0.16675 0.17104 0.17750 Eigenvalues --- 0.18267 0.19525 0.23803 0.28363 0.31594 Eigenvalues --- 0.35523 0.35741 0.35842 0.36065 0.36164 Eigenvalues --- 0.36352 0.38502 0.40895 0.42794 0.47358 Eigenvalues --- 0.54486 0.64090 0.871241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.83907975D-03 EMin= 1.92594361D-03 Quartic linear search produced a step of 0.36460. Iteration 1 RMS(Cart)= 0.09023411 RMS(Int)= 0.02065086 Iteration 2 RMS(Cart)= 0.02698807 RMS(Int)= 0.00202978 Iteration 3 RMS(Cart)= 0.00077942 RMS(Int)= 0.00183257 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00183257 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00183257 Iteration 1 RMS(Cart)= 0.00041725 RMS(Int)= 0.00011552 Iteration 2 RMS(Cart)= 0.00002664 RMS(Int)= 0.00011891 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00011935 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40442 -0.04412 0.00522 -0.09006 -0.08800 2.31642 R2 2.52596 -0.00207 0.00529 0.02797 0.03326 2.55922 R3 2.86677 -0.00796 0.00300 -0.01236 -0.00937 2.85740 R4 4.57382 0.00637 0.08755 0.27409 0.35964 4.93346 R5 3.45938 0.00543 0.06963 0.16478 0.23674 3.69613 R6 1.88211 -0.00010 -0.00127 0.00126 -0.00001 1.88210 R7 2.77081 -0.00191 -0.00229 0.00529 0.00301 2.77382 R8 2.03563 -0.00073 0.00071 -0.00070 0.00000 2.03563 R9 2.03995 0.00033 0.00150 0.00091 0.00240 2.04236 R10 2.05188 -0.00034 0.00058 -0.00346 -0.00288 2.04901 R11 2.04360 0.00007 -0.00094 0.00200 0.00107 2.04467 R12 2.04015 0.00053 0.00035 0.00070 0.00105 2.04120 R13 2.04164 -0.00031 0.00159 -0.00075 0.00084 2.04248 R14 1.83517 -0.00389 -0.00204 0.00235 0.00031 1.83548 R15 2.16380 -0.09570 0.00000 0.00000 0.00000 2.16380 A1 2.09334 0.00104 -0.02122 0.05751 0.03680 2.13014 A2 2.11080 0.00707 0.01360 -0.01087 0.00170 2.11251 A3 1.50245 -0.00840 -0.00054 -0.00829 -0.01282 1.48963 A4 2.07233 -0.00772 0.01125 -0.04483 -0.03456 2.03777 A5 1.79229 0.00678 -0.00328 -0.02131 -0.02384 1.76845 A6 1.52852 -0.00015 -0.01741 0.01368 -0.00121 1.52731 A7 1.50258 -0.00814 0.00093 0.02925 0.01890 1.52148 A8 2.09023 0.00185 0.00032 -0.00003 -0.00043 2.08980 A9 2.11110 -0.00186 -0.00408 0.00699 0.00218 2.11328 A10 2.08150 0.00000 0.00370 -0.00490 -0.00193 2.07957 A11 1.89305 -0.00125 -0.00593 -0.00279 -0.00872 1.88433 A12 1.95479 -0.00069 -0.00048 0.00809 0.00758 1.96237 A13 1.89573 -0.00039 0.00937 -0.01151 -0.00216 1.89357 A14 1.91125 0.00054 -0.00080 -0.00312 -0.00394 1.90732 A15 1.89999 0.00105 -0.00056 0.00353 0.00299 1.90298 A16 1.90822 0.00077 -0.00149 0.00563 0.00409 1.91232 A17 1.92871 0.00084 0.00239 0.01202 0.01431 1.94302 A18 1.89177 0.00070 -0.00263 0.01904 0.01631 1.90807 A19 1.92077 0.00014 0.00189 -0.01066 -0.00874 1.91203 A20 1.90916 -0.00021 0.00078 -0.00335 -0.00278 1.90638 A21 1.89526 -0.00079 -0.00095 -0.00541 -0.00634 1.88892 A22 1.91822 -0.00068 -0.00147 -0.01179 -0.01322 1.90500 A23 2.17231 -0.00308 -0.03431 -0.07681 -0.11113 2.06118 D1 1.79115 -0.00670 -0.02717 -0.10788 -0.13529 1.65586 D2 -1.47626 -0.00361 0.00040 -0.09407 -0.09198 -1.56824 D3 0.00398 -0.00976 -0.02147 -0.08174 -0.10145 -0.09747 D4 -3.13469 0.00298 0.04262 -0.18474 -0.14022 3.00828 D5 -0.02209 0.00273 0.02433 -0.10180 -0.07549 -0.09758 D6 0.12996 -0.00109 0.01529 -0.20048 -0.18411 -0.05415 D7 -3.04062 -0.00134 -0.00299 -0.11753 -0.11938 3.12318 D8 -1.51496 -0.00269 0.03422 -0.19247 -0.16132 -1.67628 D9 1.59764 -0.00295 0.01594 -0.10953 -0.09659 1.50105 D10 0.48951 -0.00449 -0.01242 0.01826 0.00393 0.49343 D11 2.60084 -0.00509 -0.01779 0.01760 -0.00210 2.59874 D12 -1.57299 -0.00483 -0.01375 0.02204 0.00641 -1.56658 D13 -2.77642 -0.00083 0.01109 0.03911 0.04995 -2.72647 D14 -0.66508 -0.00143 0.00572 0.03845 0.04392 -0.62116 D15 1.44427 -0.00117 0.00976 0.04289 0.05243 1.49670 D16 -0.97604 0.00618 -0.00077 0.01851 0.01987 -0.95617 D17 1.13529 0.00559 -0.00614 0.01785 0.01385 1.14914 D18 -3.03854 0.00585 -0.00210 0.02229 0.02235 -3.01619 D19 1.72396 -0.00705 -0.07366 0.02635 -0.04709 1.67686 D20 -0.36740 -0.00661 -0.05152 -0.02978 -0.08121 -0.44861 D21 -2.44310 0.00085 -0.05842 0.01472 -0.04401 -2.48711 D22 1.21218 -0.00038 0.00510 -0.04484 -0.03980 1.17239 D23 -2.97912 0.00029 0.00586 -0.02990 -0.02390 -3.00302 D24 -0.88089 -0.00003 0.00357 -0.03893 -0.03532 -0.91622 D25 -1.95826 -0.00061 -0.01306 0.03778 0.02458 -1.93368 D26 0.13363 0.00007 -0.01230 0.05271 0.04048 0.17410 D27 2.23185 -0.00025 -0.01458 0.04369 0.02906 2.26090 Item Value Threshold Converged? Maximum Force 0.038242 0.000450 NO RMS Force 0.005897 0.000300 NO Maximum Displacement 0.281596 0.001800 NO RMS Displacement 0.097319 0.001200 NO Predicted change in Energy=-8.092905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310396 -0.238935 0.557197 2 8 0 -0.265959 0.827127 1.160616 3 7 0 0.808874 -0.868281 0.126804 4 1 0 0.743471 -1.784701 -0.257700 5 6 0 -1.620948 -0.964763 0.352286 6 1 0 -2.408498 -0.230017 0.335033 7 1 0 -1.639854 -1.529870 -0.568778 8 1 0 -1.778980 -1.632857 1.191547 9 6 0 2.129132 -0.240240 0.257384 10 1 0 2.420398 -0.148653 1.295402 11 1 0 2.861919 -0.836381 -0.266420 12 1 0 2.102995 0.749974 -0.175043 13 8 0 -0.917784 1.209946 -1.527859 14 1 0 -0.201934 1.461915 -2.134059 15 1 0 -0.544434 1.704652 -0.565064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.225796 0.000000 3 N 1.354283 2.257973 0.000000 4 H 2.040610 3.138824 0.995965 0.000000 5 C 1.512072 2.387522 2.442169 2.575822 0.000000 6 H 2.109850 2.527769 3.286674 3.564166 1.077211 7 H 2.168361 3.230143 2.630172 2.417012 1.080769 8 H 2.121829 2.888202 2.900904 2.913097 1.084289 9 C 2.457883 2.773366 1.467844 2.137925 3.820607 10 H 2.830253 2.861263 2.116718 2.810847 4.229418 11 H 3.331497 3.819334 2.090607 2.321036 4.527182 12 H 2.708980 2.720639 2.093946 2.877449 4.133539 13 O 2.610677 2.792726 3.168326 3.652531 2.959518 14 H 3.185516 3.355881 3.400448 3.867173 3.752903 15 H 2.256495 1.955906 2.988329 3.732124 3.020958 6 7 8 9 10 6 H 0.000000 7 H 1.759916 0.000000 8 H 1.760077 1.768815 0.000000 9 C 4.538305 4.068284 4.252691 0.000000 10 H 4.924141 4.676384 4.455156 1.081991 0.000000 11 H 5.339168 4.564899 4.929299 1.080154 1.762725 12 H 4.644795 4.400185 4.755542 1.080833 1.752280 13 O 2.786770 2.991290 4.027202 3.817568 4.578215 14 H 3.718598 3.669944 4.808777 3.748359 4.607793 15 H 2.833346 3.414980 3.968470 3.406901 3.960593 11 12 13 14 15 11 H 0.000000 12 H 1.760920 0.000000 13 O 4.479379 3.341674 0.000000 14 H 4.261154 3.107619 0.971292 0.000000 15 H 4.260197 2.841197 1.145032 1.624184 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109661 0.553833 -0.216620 2 8 0 -0.151017 0.159600 -1.376553 3 7 0 0.981312 0.373401 0.565240 4 1 0 1.023397 0.805049 1.461819 5 6 0 -1.243967 1.361075 0.373355 6 1 0 -2.151198 1.080065 -0.134927 7 1 0 -1.362265 1.192094 1.434258 8 1 0 -1.048430 2.412162 0.192626 9 6 0 2.127893 -0.413976 0.096246 10 1 0 2.633686 0.077674 -0.724217 11 1 0 2.823409 -0.552779 0.910938 12 1 0 1.786810 -1.380341 -0.247269 13 8 0 -1.496883 -1.587391 0.336919 14 1 0 -1.019070 -2.375292 0.644027 15 1 0 -1.017915 -1.455703 -0.694752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7492269 2.5580486 2.0910597 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.3636358920 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.022512 -0.005440 0.017302 Ang= -3.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.202049102 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298973 -0.015610999 0.007666985 2 8 0.008434759 0.009856680 -0.003695772 3 7 -0.003585029 0.001982447 0.002109153 4 1 0.000034322 0.001698278 -0.002289217 5 6 0.002915792 -0.002921162 -0.002006692 6 1 0.000126899 0.000150029 -0.000009750 7 1 0.000956645 0.000653371 0.000291818 8 1 -0.000886735 -0.000977936 0.000254937 9 6 -0.004926641 -0.000364624 0.002084864 10 1 -0.000328320 0.000107189 0.000165823 11 1 -0.001005041 -0.000854614 -0.000449229 12 1 0.000990156 0.000745422 -0.000106117 13 8 0.043588098 0.054311121 0.084522556 14 1 -0.002986999 -0.004460876 -0.009110972 15 1 -0.043626880 -0.044314325 -0.079428385 ------------------------------------------------------------------- Cartesian Forces: Max 0.084522556 RMS 0.022534941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093592061 RMS 0.012841116 Search for a local minimum. Step number 8 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.48D-03 DEPred=-8.09D-03 R= 4.30D-01 Trust test= 4.30D-01 RLast= 6.19D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00385 0.00679 0.01178 0.01252 Eigenvalues --- 0.01863 0.04775 0.05705 0.06163 0.07463 Eigenvalues --- 0.07589 0.09041 0.11962 0.15504 0.15882 Eigenvalues --- 0.16111 0.16234 0.16609 0.17047 0.17909 Eigenvalues --- 0.18151 0.20077 0.24439 0.27786 0.31386 Eigenvalues --- 0.35522 0.35716 0.35879 0.36034 0.36142 Eigenvalues --- 0.36293 0.38239 0.41287 0.46784 0.47490 Eigenvalues --- 0.54477 0.67043 0.777291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.45896066D-03 EMin= 2.35106894D-03 Quartic linear search produced a step of -0.29193. Iteration 1 RMS(Cart)= 0.08712084 RMS(Int)= 0.00606246 Iteration 2 RMS(Cart)= 0.00759247 RMS(Int)= 0.00105847 Iteration 3 RMS(Cart)= 0.00004792 RMS(Int)= 0.00105719 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00105719 Iteration 1 RMS(Cart)= 0.00015155 RMS(Int)= 0.00003985 Iteration 2 RMS(Cart)= 0.00000880 RMS(Int)= 0.00004093 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31642 0.00285 0.02569 -0.03477 -0.01025 2.30617 R2 2.55922 -0.00931 -0.00971 -0.01433 -0.02404 2.53519 R3 2.85740 -0.00101 0.00273 -0.01146 -0.00873 2.84868 R4 4.93346 0.00550 -0.10499 0.26460 0.15890 5.09236 R5 3.69613 0.00077 -0.06911 0.21012 0.14185 3.83797 R6 1.88210 -0.00068 0.00000 -0.00324 -0.00324 1.87886 R7 2.77382 -0.00475 -0.00088 -0.01330 -0.01417 2.75965 R8 2.03563 0.00001 0.00000 -0.00124 -0.00124 2.03440 R9 2.04236 -0.00061 -0.00070 -0.00276 -0.00346 2.03890 R10 2.04901 0.00093 0.00084 0.00210 0.00294 2.05194 R11 2.04467 0.00008 -0.00031 0.00066 0.00035 2.04502 R12 2.04120 0.00001 -0.00031 0.00107 0.00077 2.04196 R13 2.04248 0.00070 -0.00025 0.00099 0.00075 2.04323 R14 1.83548 0.00233 -0.00009 -0.00440 -0.00449 1.83099 R15 2.16380 -0.09359 0.00000 0.00000 0.00000 2.16380 A1 2.13014 0.00241 -0.01074 0.00374 -0.00769 2.12246 A2 2.11251 0.00241 -0.00050 0.04324 0.04072 2.15322 A3 1.48963 -0.00843 0.00374 -0.00506 -0.00126 1.48838 A4 2.03777 -0.00460 0.01009 -0.03905 -0.03047 2.00730 A5 1.76845 -0.00609 0.00696 -0.02035 -0.01479 1.75366 A6 1.52731 0.01259 0.00035 -0.06784 -0.06623 1.46107 A7 1.52148 -0.01543 -0.00552 0.02956 0.01968 1.54116 A8 2.08980 0.00165 0.00013 0.01689 0.01483 2.10462 A9 2.11328 -0.00265 -0.00064 -0.01343 -0.01621 2.09707 A10 2.07957 0.00100 0.00056 -0.00016 -0.00168 2.07788 A11 1.88433 -0.00021 0.00255 -0.00060 0.00189 1.88621 A12 1.96237 -0.00181 -0.00221 -0.01588 -0.01809 1.94428 A13 1.89357 0.00179 0.00063 0.01256 0.01320 1.90677 A14 1.90732 0.00063 0.00115 -0.00191 -0.00083 1.90649 A15 1.90298 -0.00033 -0.00087 0.00339 0.00245 1.90544 A16 1.91232 -0.00004 -0.00120 0.00294 0.00181 1.91412 A17 1.94302 -0.00030 -0.00418 0.00365 -0.00051 1.94252 A18 1.90807 -0.00228 -0.00476 -0.00338 -0.00811 1.89997 A19 1.91203 0.00195 0.00255 0.00476 0.00731 1.91934 A20 1.90638 0.00094 0.00081 0.00125 0.00212 1.90850 A21 1.88892 -0.00040 0.00185 -0.00567 -0.00383 1.88509 A22 1.90500 0.00013 0.00386 -0.00068 0.00318 1.90818 A23 2.06118 0.00915 0.03244 0.07133 0.10377 2.16495 D1 1.65586 0.01088 0.03949 0.02800 0.06646 1.72232 D2 -1.56824 0.01394 0.02685 0.14404 0.17189 -1.39635 D3 -0.09747 0.02323 0.02962 0.05504 0.08485 -0.01262 D4 3.00828 0.00695 0.04094 0.18907 0.22979 -3.04512 D5 -0.09758 0.00692 0.02204 0.08075 0.10202 0.00444 D6 -0.05415 0.00372 0.05375 0.07412 0.12951 0.07536 D7 3.12318 0.00369 0.03485 -0.03421 0.00173 3.12491 D8 -1.67628 -0.00649 0.04710 0.17096 0.21746 -1.45882 D9 1.50105 -0.00651 0.02820 0.06263 0.08968 1.59073 D10 0.49343 -0.00160 -0.00115 -0.07459 -0.07741 0.41602 D11 2.59874 -0.00209 0.00061 -0.08725 -0.08827 2.51047 D12 -1.56658 -0.00207 -0.00187 -0.08514 -0.08871 -1.65530 D13 -2.72647 0.00159 -0.01458 0.03725 0.02244 -2.70403 D14 -0.62116 0.00111 -0.01282 0.02460 0.01158 -0.60958 D15 1.49670 0.00112 -0.01531 0.02671 0.01114 1.50783 D16 -0.95617 0.00086 -0.00580 -0.02212 -0.02601 -0.98218 D17 1.14914 0.00038 -0.00404 -0.03477 -0.03687 1.11227 D18 -3.01619 0.00039 -0.00653 -0.03266 -0.03731 -3.05350 D19 1.67686 0.00454 0.01375 -0.07986 -0.06627 1.61059 D20 -0.44861 0.00381 0.02371 -0.08216 -0.05790 -0.50650 D21 -2.48711 0.00628 0.01285 -0.02748 -0.01502 -2.50213 D22 1.17239 0.00032 0.01162 0.03410 0.04541 1.21779 D23 -3.00302 -0.00021 0.00698 0.03577 0.04239 -2.96063 D24 -0.91622 -0.00026 0.01031 0.03576 0.04573 -0.87049 D25 -1.93368 0.00028 -0.00718 -0.07394 -0.08076 -2.01443 D26 0.17410 -0.00025 -0.01182 -0.07228 -0.08378 0.09032 D27 2.26090 -0.00031 -0.00848 -0.07229 -0.08044 2.18047 Item Value Threshold Converged? Maximum Force 0.020291 0.000450 NO RMS Force 0.004615 0.000300 NO Maximum Displacement 0.295260 0.001800 NO RMS Displacement 0.091203 0.001200 NO Predicted change in Energy=-4.609743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271218 -0.230872 0.608894 2 8 0 -0.188998 0.858127 1.153537 3 7 0 0.815463 -0.874851 0.157004 4 1 0 0.724828 -1.721481 -0.356353 5 6 0 -1.579236 -0.939538 0.365380 6 1 0 -2.361025 -0.199716 0.344322 7 1 0 -1.569328 -1.472961 -0.572419 8 1 0 -1.767090 -1.633833 1.178841 9 6 0 2.139546 -0.279456 0.314834 10 1 0 2.446504 -0.273083 1.352546 11 1 0 2.850514 -0.850032 -0.265317 12 1 0 2.129027 0.742904 -0.036916 13 8 0 -0.960499 1.168692 -1.588344 14 1 0 -0.329804 1.470841 -2.258964 15 1 0 -0.700679 1.714174 -0.615699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220375 0.000000 3 N 1.341562 2.237238 0.000000 4 H 2.036106 3.125576 0.994250 0.000000 5 C 1.507454 2.405318 2.404618 2.537921 0.000000 6 H 2.106718 2.547854 3.252840 3.511296 1.076557 7 H 2.150204 3.212197 2.564570 2.317671 1.078937 8 H 2.128561 2.949726 2.879199 2.928166 1.085842 9 C 2.429118 2.723901 1.460343 2.128699 3.777249 10 H 2.817945 2.874911 2.109915 2.825307 4.198243 11 H 3.300426 3.764251 2.078558 2.299185 4.475318 12 H 2.669548 2.608389 2.092889 2.854297 4.091903 13 O 2.694763 2.865237 3.221234 3.565282 2.940154 14 H 3.335247 3.469930 3.556797 3.863043 3.776002 15 H 2.338219 2.030968 3.098194 3.728681 2.962528 6 7 8 9 10 6 H 0.000000 7 H 1.757370 0.000000 8 H 1.762349 1.769717 0.000000 9 C 4.501374 3.995926 4.224057 0.000000 10 H 4.912661 4.612169 4.431274 1.082178 0.000000 11 H 5.287221 4.474076 4.901245 1.080559 1.764532 12 H 4.603742 4.344497 4.722994 1.081230 1.750321 13 O 2.751220 2.895015 4.020205 3.915291 4.726016 14 H 3.700502 3.612039 4.850082 3.973118 4.877721 15 H 2.709495 3.303674 3.945474 3.592677 4.210456 11 12 13 14 15 11 H 0.000000 12 H 1.763563 0.000000 13 O 4.511039 3.483303 0.000000 14 H 4.413106 3.393117 0.968918 0.000000 15 H 4.394188 3.047227 1.145032 1.702081 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021357 0.580326 -0.236154 2 8 0 -0.052184 0.166661 -1.383867 3 7 0 0.993778 0.286295 0.590186 4 1 0 0.964979 0.562013 1.545007 5 6 0 -1.113135 1.424242 0.370678 6 1 0 -2.023063 1.234053 -0.172309 7 1 0 -1.263661 1.184105 1.411726 8 1 0 -0.851443 2.473420 0.271708 9 6 0 2.102115 -0.542785 0.124549 10 1 0 2.708171 -0.017065 -0.601691 11 1 0 2.714654 -0.815152 0.972027 12 1 0 1.720966 -1.439345 -0.344454 13 8 0 -1.700845 -1.455870 0.306958 14 1 0 -1.412714 -2.332765 0.601641 15 1 0 -1.295841 -1.310353 -0.754123 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8072268 2.4830898 2.0722498 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.2041203785 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998934 -0.008796 0.012836 0.043466 Ang= -5.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321529. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.204916477 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004812867 -0.012055425 -0.010987362 2 8 0.001903836 0.013581038 0.006587143 3 7 0.006687827 -0.002205575 0.002036941 4 1 -0.000503615 -0.000750990 0.000877156 5 6 -0.001777594 -0.001388643 0.004226812 6 1 -0.001409761 -0.000366147 -0.000083687 7 1 -0.000212216 0.000246687 -0.000470158 8 1 -0.000439752 -0.000157721 -0.000701866 9 6 0.001014401 0.000418885 -0.000765977 10 1 -0.000129087 -0.000349661 0.000024724 11 1 0.000229518 -0.000134460 0.000373156 12 1 0.000621314 0.000252616 -0.000165873 13 8 0.020213254 0.049539852 0.085995482 14 1 0.001535649 0.002046583 0.001549115 15 1 -0.022920909 -0.048677039 -0.088495607 ------------------------------------------------------------------- Cartesian Forces: Max 0.088495607 RMS 0.021907879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096999553 RMS 0.012638507 Search for a local minimum. Step number 9 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.87D-03 DEPred=-4.61D-03 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 5.0454D+00 1.6492D+00 Trust test= 6.22D-01 RLast= 5.50D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00410 0.00725 0.01204 0.01303 Eigenvalues --- 0.02105 0.05509 0.05810 0.06251 0.07449 Eigenvalues --- 0.07634 0.08319 0.12718 0.15381 0.15809 Eigenvalues --- 0.16038 0.16199 0.16553 0.16976 0.17755 Eigenvalues --- 0.18037 0.19320 0.23980 0.27564 0.31600 Eigenvalues --- 0.35493 0.35721 0.35861 0.36035 0.36168 Eigenvalues --- 0.36298 0.37852 0.41104 0.45257 0.47358 Eigenvalues --- 0.54448 0.62522 0.832651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09765330D-03 EMin= 3.27827409D-03 Quartic linear search produced a step of -0.18228. Iteration 1 RMS(Cart)= 0.03181973 RMS(Int)= 0.00068551 Iteration 2 RMS(Cart)= 0.00069985 RMS(Int)= 0.00018105 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00018105 Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30617 0.01020 0.00187 0.02395 0.02607 2.33224 R2 2.53519 0.00694 0.00438 -0.00307 0.00132 2.53650 R3 2.84868 0.00363 0.00159 0.00523 0.00682 2.85550 R4 5.09236 -0.00134 -0.02896 0.04049 0.01168 5.10404 R5 3.83797 0.00450 -0.02586 0.01503 -0.01101 3.82696 R6 1.87886 0.00023 0.00059 0.00015 0.00074 1.87960 R7 2.75965 0.00159 0.00258 0.00274 0.00532 2.76497 R8 2.03440 0.00077 0.00023 0.00120 0.00143 2.03583 R9 2.03890 0.00028 0.00063 0.00049 0.00112 2.04002 R10 2.05194 -0.00035 -0.00054 -0.00088 -0.00142 2.05053 R11 2.04502 -0.00001 -0.00006 -0.00121 -0.00127 2.04375 R12 2.04196 0.00002 -0.00014 -0.00034 -0.00048 2.04148 R13 2.04323 0.00029 -0.00014 0.00095 0.00082 2.04404 R14 1.83099 0.00057 0.00082 0.00290 0.00372 1.83471 R15 2.16380 -0.09700 0.00000 0.00000 0.00000 2.16380 A1 2.12246 -0.00024 0.00140 -0.01116 -0.00970 2.11276 A2 2.15322 -0.00175 -0.00742 -0.00156 -0.00872 2.14451 A3 1.48838 -0.01017 0.00023 -0.01076 -0.01027 1.47810 A4 2.00730 0.00198 0.00555 0.01300 0.01856 2.02586 A5 1.75366 0.00546 0.00270 0.01731 0.01993 1.77359 A6 1.46107 0.00492 0.01207 0.00778 0.01935 1.48043 A7 1.54116 -0.01863 -0.00359 0.00656 0.00392 1.54508 A8 2.10462 -0.00159 -0.00270 -0.00714 -0.00959 2.09503 A9 2.09707 0.00219 0.00295 0.00776 0.01096 2.10804 A10 2.07788 -0.00056 0.00031 0.00030 0.00086 2.07874 A11 1.88621 0.00165 -0.00034 0.00999 0.00964 1.89586 A12 1.94428 -0.00046 0.00330 -0.00329 0.00000 1.94428 A13 1.90677 0.00086 -0.00241 0.00364 0.00123 1.90799 A14 1.90649 -0.00077 0.00015 -0.00602 -0.00587 1.90062 A15 1.90544 -0.00094 -0.00045 -0.00222 -0.00267 1.90276 A16 1.91412 -0.00034 -0.00033 -0.00196 -0.00230 1.91182 A17 1.94252 -0.00066 0.00009 -0.00891 -0.00883 1.93369 A18 1.89997 0.00014 0.00148 -0.00292 -0.00146 1.89851 A19 1.91934 0.00105 -0.00133 0.00906 0.00773 1.92707 A20 1.90850 -0.00022 -0.00039 -0.00048 -0.00089 1.90761 A21 1.88509 0.00000 0.00070 0.00216 0.00287 1.88796 A22 1.90818 -0.00030 -0.00058 0.00124 0.00065 1.90883 A23 2.16495 -0.00201 -0.01892 -0.00364 -0.02255 2.14240 D1 1.72232 -0.00076 -0.01212 0.04800 0.03595 1.75827 D2 -1.39635 -0.00032 -0.03133 0.03204 0.00068 -1.39567 D3 -0.01262 -0.00096 -0.01547 0.03444 0.01896 0.00634 D4 -3.04512 0.00255 -0.04189 -0.01077 -0.05261 -3.09773 D5 0.00444 0.00306 -0.01860 0.00109 -0.01746 -0.01302 D6 0.07536 0.00211 -0.02361 0.00379 -0.01995 0.05541 D7 3.12491 0.00262 -0.00032 0.01565 0.01520 3.14011 D8 -1.45882 -0.00623 -0.03964 -0.01504 -0.05461 -1.51343 D9 1.59073 -0.00572 -0.01635 -0.00318 -0.01945 1.57128 D10 0.41602 -0.00305 0.01411 -0.00687 0.00757 0.42359 D11 2.51047 -0.00321 0.01609 -0.00987 0.00654 2.51701 D12 -1.65530 -0.00335 0.01617 -0.01202 0.00448 -1.65082 D13 -2.70403 -0.00262 -0.00409 -0.02159 -0.02574 -2.72977 D14 -0.60958 -0.00278 -0.00211 -0.02460 -0.02677 -0.63635 D15 1.50783 -0.00292 -0.00203 -0.02674 -0.02883 1.47900 D16 -0.98218 0.00557 0.00474 0.00053 0.00501 -0.97717 D17 1.11227 0.00541 0.00672 -0.00247 0.00398 1.11625 D18 -3.05350 0.00527 0.00680 -0.00461 0.00192 -3.05158 D19 1.61059 -0.00175 0.01208 -0.06627 -0.05416 1.55643 D20 -0.50650 0.00009 0.01055 -0.05341 -0.04277 -0.54928 D21 -2.50213 -0.00247 0.00274 -0.06719 -0.06456 -2.56669 D22 1.21779 -0.00006 -0.00828 -0.01785 -0.02614 1.19165 D23 -2.96063 -0.00066 -0.00773 -0.02595 -0.03366 -2.99429 D24 -0.87049 -0.00032 -0.00834 -0.02078 -0.02910 -0.89959 D25 -2.01443 0.00038 0.01472 -0.00657 0.00813 -2.00631 D26 0.09032 -0.00021 0.01527 -0.01467 0.00061 0.09093 D27 2.18047 0.00013 0.01466 -0.00950 0.00517 2.18564 Item Value Threshold Converged? Maximum Force 0.015094 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.109193 0.001800 NO RMS Displacement 0.031715 0.001200 NO Predicted change in Energy=-7.018783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272501 -0.236327 0.584416 2 8 0 -0.190225 0.864531 1.136248 3 7 0 0.824445 -0.877867 0.152220 4 1 0 0.737852 -1.746884 -0.323824 5 6 0 -1.587351 -0.948499 0.366947 6 1 0 -2.377333 -0.216127 0.354245 7 1 0 -1.593962 -1.486178 -0.569131 8 1 0 -1.760109 -1.640864 1.184387 9 6 0 2.151280 -0.281385 0.308911 10 1 0 2.433146 -0.240718 1.352246 11 1 0 2.868504 -0.881866 -0.231525 12 1 0 2.160238 0.726936 -0.082496 13 8 0 -0.964398 1.191377 -1.601454 14 1 0 -0.312148 1.528624 -2.236633 15 1 0 -0.739431 1.724162 -0.613210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234171 0.000000 3 N 1.342258 2.243616 0.000000 4 H 2.031624 3.132511 0.994640 0.000000 5 C 1.511063 2.414718 2.422367 2.553655 0.000000 6 H 2.117476 2.561795 3.275683 3.536577 1.077312 7 H 2.153846 3.225620 2.595975 2.359131 1.079530 8 H 2.132057 2.957002 2.885733 2.919889 1.085092 9 C 2.439805 2.735005 1.463158 2.132093 3.798128 10 H 2.812492 2.854874 2.105692 2.819888 4.199544 11 H 3.308836 3.778429 2.079773 2.301403 4.496361 12 H 2.700161 2.651216 2.101149 2.863775 4.129590 13 O 2.700942 2.863772 3.249170 3.628136 2.973507 14 H 3.327903 3.439798 3.576263 3.935770 3.813254 15 H 2.344322 2.025141 3.130837 3.783420 2.970318 6 7 8 9 10 6 H 0.000000 7 H 1.754800 0.000000 8 H 1.760676 1.768151 0.000000 9 C 4.529310 4.031045 4.232447 0.000000 10 H 4.912975 4.632543 4.424022 1.081503 0.000000 11 H 5.320258 4.515836 4.899485 1.080305 1.763218 12 H 4.655069 4.385055 4.751905 1.081661 1.751947 13 O 2.793244 2.937915 4.051625 3.940302 4.724251 14 H 3.744568 3.675954 4.883198 3.977990 4.852552 15 H 2.717244 3.322416 3.949246 3.637133 4.217702 11 12 13 14 15 11 H 0.000000 12 H 1.764113 0.000000 13 O 4.567952 3.505181 0.000000 14 H 4.466259 3.375752 0.970885 0.000000 15 H 4.467019 3.111944 1.145031 1.690061 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025750 0.571436 -0.229592 2 8 0 -0.066657 0.132915 -1.382503 3 7 0 1.008701 0.295258 0.579910 4 1 0 1.008588 0.625324 1.518188 5 6 0 -1.107421 1.451920 0.351827 6 1 0 -2.024600 1.268654 -0.182774 7 1 0 -1.265268 1.242474 1.399014 8 1 0 -0.827946 2.493074 0.228071 9 6 0 2.112634 -0.549210 0.122705 10 1 0 2.685620 -0.049071 -0.646189 11 1 0 2.755807 -0.765955 0.963186 12 1 0 1.734037 -1.475674 -0.287564 13 8 0 -1.715384 -1.458722 0.334930 14 1 0 -1.407008 -2.341742 0.595309 15 1 0 -1.340593 -1.302312 -0.735661 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7758782 2.4634143 2.0442057 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.1413670693 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.25D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008960 -0.003069 0.001751 Ang= 1.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321472. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.205687718 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835253 0.005754148 0.003532545 2 8 -0.000394097 -0.003201752 -0.004617402 3 7 0.001703152 -0.002770515 0.000185503 4 1 0.000383420 -0.000442279 -0.000140799 5 6 0.000787019 -0.001264013 0.000972266 6 1 0.000159479 0.000374510 0.000407768 7 1 0.000279192 0.000022216 -0.000458110 8 1 0.000050660 -0.000284601 -0.000114585 9 6 -0.001141534 -0.000235191 0.000503416 10 1 0.000400526 0.000323697 0.000281087 11 1 0.000012466 -0.000179167 0.000021429 12 1 -0.000307753 -0.000346141 -0.000084053 13 8 0.019401389 0.050228728 0.086515334 14 1 -0.000170303 0.000323584 0.001179129 15 1 -0.020328361 -0.048303224 -0.088183525 ------------------------------------------------------------------- Cartesian Forces: Max 0.088183525 RMS 0.021604331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097682349 RMS 0.012526352 Search for a local minimum. Step number 10 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -7.71D-04 DEPred=-7.02D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D+00 4.8589D-01 Trust test= 1.10D+00 RLast= 1.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00404 0.00724 0.01056 0.01267 Eigenvalues --- 0.02252 0.04545 0.05759 0.06004 0.07429 Eigenvalues --- 0.07630 0.07696 0.12561 0.15201 0.15759 Eigenvalues --- 0.16113 0.16346 0.16460 0.16818 0.17768 Eigenvalues --- 0.18136 0.19881 0.24243 0.28089 0.31815 Eigenvalues --- 0.35556 0.35755 0.35842 0.36047 0.36184 Eigenvalues --- 0.36430 0.40013 0.41006 0.46306 0.47330 Eigenvalues --- 0.54467 0.67087 0.933101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.72416277D-04 EMin= 3.14771320D-03 Quartic linear search produced a step of 0.14750. Iteration 1 RMS(Cart)= 0.04290468 RMS(Int)= 0.00073121 Iteration 2 RMS(Cart)= 0.00084877 RMS(Int)= 0.00010015 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00010015 Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33224 -0.00930 0.00385 -0.00732 -0.00364 2.32861 R2 2.53650 0.00236 0.00019 0.00768 0.00787 2.54437 R3 2.85550 -0.00068 0.00101 0.00052 0.00152 2.85702 R4 5.10404 -0.00006 0.00172 0.09648 0.09810 5.20214 R5 3.82696 0.00245 -0.00162 0.05224 0.05074 3.87770 R6 1.87960 0.00042 0.00011 0.00011 0.00022 1.87982 R7 2.76497 -0.00104 0.00078 -0.00207 -0.00129 2.76368 R8 2.03583 0.00013 0.00021 0.00082 0.00103 2.03685 R9 2.04002 0.00038 0.00017 0.00177 0.00194 2.04195 R10 2.05053 0.00009 -0.00021 -0.00082 -0.00102 2.04950 R11 2.04375 0.00039 -0.00019 0.00046 0.00027 2.04402 R12 2.04148 0.00010 -0.00007 0.00035 0.00028 2.04177 R13 2.04404 -0.00029 0.00012 0.00023 0.00035 2.04440 R14 1.83471 -0.00077 0.00055 0.00013 0.00068 1.83539 R15 2.16380 -0.09768 0.00000 0.00000 0.00000 2.16380 A1 2.11276 0.00224 -0.00143 0.00227 0.00090 2.11366 A2 2.14451 -0.00049 -0.00129 0.00482 0.00345 2.14796 A3 1.47810 -0.00871 -0.00152 -0.01114 -0.01287 1.46523 A4 2.02586 -0.00173 0.00274 -0.00717 -0.00456 2.02130 A5 1.77359 0.00375 0.00294 0.01856 0.02157 1.79516 A6 1.48043 0.00424 0.00285 0.00143 0.00439 1.48482 A7 1.54508 -0.01642 0.00058 0.01202 0.01198 1.55707 A8 2.09503 0.00087 -0.00141 0.00070 -0.00076 2.09427 A9 2.10804 -0.00096 0.00162 -0.00171 -0.00014 2.10790 A10 2.07874 0.00009 0.00013 0.00023 0.00031 2.07905 A11 1.89586 -0.00057 0.00142 0.00086 0.00228 1.89814 A12 1.94428 -0.00044 0.00000 -0.00259 -0.00259 1.94169 A13 1.90799 0.00029 0.00018 0.00273 0.00291 1.91090 A14 1.90062 0.00048 -0.00087 -0.00172 -0.00259 1.89804 A15 1.90276 0.00016 -0.00039 0.00077 0.00036 1.90313 A16 1.91182 0.00009 -0.00034 0.00000 -0.00034 1.91148 A17 1.93369 0.00076 -0.00130 0.00277 0.00146 1.93515 A18 1.89851 -0.00016 -0.00021 0.00033 0.00011 1.89862 A19 1.92707 -0.00063 0.00114 -0.00044 0.00071 1.92778 A20 1.90761 -0.00013 -0.00013 -0.00075 -0.00089 1.90672 A21 1.88796 -0.00004 0.00042 -0.00048 -0.00005 1.88791 A22 1.90883 0.00020 0.00010 -0.00149 -0.00140 1.90743 A23 2.14240 -0.00070 -0.00333 -0.00985 -0.01318 2.12922 D1 1.75827 -0.00044 0.00530 0.03712 0.04236 1.80063 D2 -1.39567 0.00097 0.00010 0.02879 0.02893 -1.36674 D3 0.00634 0.00033 0.00280 0.02205 0.02481 0.03116 D4 -3.09773 0.00288 -0.00776 0.03668 0.02903 -3.06870 D5 -0.01302 0.00306 -0.00258 0.02051 0.01804 0.00502 D6 0.05541 0.00157 -0.00294 0.04439 0.04149 0.09689 D7 3.14011 0.00174 0.00224 0.02823 0.03050 -3.11257 D8 -1.51343 -0.00471 -0.00805 0.03517 0.02699 -1.48644 D9 1.57128 -0.00453 -0.00287 0.01901 0.01600 1.58728 D10 0.42359 -0.00312 0.00112 -0.04385 -0.04283 0.38076 D11 2.51701 -0.00317 0.00096 -0.04702 -0.04615 2.47086 D12 -1.65082 -0.00315 0.00066 -0.04687 -0.04631 -1.69712 D13 -2.72977 -0.00176 -0.00380 -0.05175 -0.05558 -2.78535 D14 -0.63635 -0.00180 -0.00395 -0.05491 -0.05890 -0.69525 D15 1.47900 -0.00178 -0.00425 -0.05476 -0.05905 1.41995 D16 -0.97717 0.00446 0.00074 -0.03038 -0.02951 -1.00668 D17 1.11625 0.00441 0.00059 -0.03355 -0.03283 1.08342 D18 -3.05158 0.00443 0.00028 -0.03340 -0.03299 -3.08457 D19 1.55643 -0.00030 -0.00799 -0.06932 -0.07733 1.47910 D20 -0.54928 -0.00103 -0.00631 -0.06984 -0.07604 -0.62532 D21 -2.56669 -0.00004 -0.00952 -0.06275 -0.07236 -2.63906 D22 1.19165 -0.00028 -0.00386 -0.02807 -0.03193 1.15972 D23 -2.99429 -0.00008 -0.00497 -0.02709 -0.03206 -3.02635 D24 -0.89959 -0.00031 -0.00429 -0.02898 -0.03328 -0.93287 D25 -2.00631 -0.00008 0.00120 -0.04406 -0.04286 -2.04917 D26 0.09093 0.00012 0.00009 -0.04308 -0.04299 0.04795 D27 2.18564 -0.00011 0.00076 -0.04498 -0.04421 2.14143 Item Value Threshold Converged? Maximum Force 0.004359 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.139342 0.001800 NO RMS Displacement 0.043008 0.001200 NO Predicted change in Energy=-3.908058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264594 -0.230102 0.574726 2 8 0 -0.180304 0.877678 1.107782 3 7 0 0.834242 -0.885955 0.156070 4 1 0 0.743295 -1.750393 -0.327682 5 6 0 -1.577872 -0.952428 0.376500 6 1 0 -2.377678 -0.230277 0.400637 7 1 0 -1.602604 -1.466464 -0.573633 8 1 0 -1.722311 -1.667348 1.179167 9 6 0 2.164513 -0.303198 0.328160 10 1 0 2.422058 -0.233336 1.376372 11 1 0 2.886615 -0.929910 -0.175015 12 1 0 2.198873 0.691986 -0.094720 13 8 0 -0.997739 1.218182 -1.648598 14 1 0 -0.340868 1.602360 -2.252126 15 1 0 -0.807620 1.738120 -0.646292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.232246 0.000000 3 N 1.346424 2.246210 0.000000 4 H 2.035059 3.133743 0.994756 0.000000 5 C 1.511869 2.416042 2.423077 2.553515 0.000000 6 H 2.120243 2.560482 3.287272 3.547066 1.077856 7 H 2.153507 3.216379 2.609153 2.375785 1.080554 8 H 2.134470 2.976581 2.862389 2.890797 1.084550 9 C 2.442683 2.738694 1.462478 2.131751 3.798590 10 H 2.803703 2.842320 2.106231 2.832579 4.185246 11 H 3.313904 3.784037 2.079371 2.300069 4.498480 12 H 2.714235 2.672261 2.101193 2.852751 4.146076 13 O 2.752853 2.895130 3.322706 3.686253 3.024753 14 H 3.369692 3.440920 3.656775 4.014953 3.868694 15 H 2.379004 2.051990 3.197697 3.831001 2.979671 6 7 8 9 10 6 H 0.000000 7 H 1.754451 0.000000 8 H 1.760905 1.768330 0.000000 9 C 4.543354 4.044452 4.206248 0.000000 10 H 4.897911 4.639077 4.389884 1.081646 0.000000 11 H 5.341689 4.538709 4.860023 1.080456 1.762903 12 H 4.694759 4.397669 4.750256 1.081849 1.752182 13 O 2.863850 2.954444 4.104577 4.027655 4.790862 14 H 3.813700 3.718468 4.936917 4.070130 4.916253 15 H 2.726854 3.302520 3.970664 3.734984 4.290528 11 12 13 14 15 11 H 0.000000 12 H 1.763514 0.000000 13 O 4.676959 3.593013 0.000000 14 H 4.598198 3.454485 0.971245 0.000000 15 H 4.581250 3.230732 1.145032 1.677793 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004587 0.564204 -0.234190 2 8 0 -0.062359 0.103966 -1.375299 3 7 0 1.035975 0.263868 0.577534 4 1 0 1.042658 0.593815 1.515952 5 6 0 -1.025715 1.513483 0.334223 6 1 0 -1.943367 1.401282 -0.219942 7 1 0 -1.220835 1.301835 1.375726 8 1 0 -0.672970 2.533929 0.231707 9 6 0 2.113346 -0.615272 0.124517 10 1 0 2.679678 -0.151959 -0.672081 11 1 0 2.770728 -0.817736 0.957729 12 1 0 1.709516 -1.547699 -0.246831 13 8 0 -1.830029 -1.402308 0.353359 14 1 0 -1.560385 -2.311156 0.564555 15 1 0 -1.471055 -1.237139 -0.721329 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7640133 2.4046961 1.9944561 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.9220559306 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.005718 -0.000307 0.022224 Ang= 2.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321371. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206202138 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001651182 0.002672773 0.003196597 2 8 -0.000825901 -0.002352200 -0.004337675 3 7 -0.001018678 -0.001238981 0.000787824 4 1 0.000330595 -0.000669226 0.000473489 5 6 0.000282139 -0.000061547 -0.001151890 6 1 0.000311803 0.000266712 0.000603397 7 1 0.000412947 0.000194110 -0.000054638 8 1 0.000407260 -0.000370912 0.000112657 9 6 -0.000744430 0.000551169 -0.000394276 10 1 -0.000023834 0.000140494 0.000204356 11 1 -0.000095314 -0.000175857 0.000068351 12 1 -0.000045594 -0.000205764 0.000029178 13 8 0.017396701 0.049737133 0.089143106 14 1 -0.000509883 -0.000631711 -0.000045710 15 1 -0.017528993 -0.047856194 -0.088634767 ------------------------------------------------------------------- Cartesian Forces: Max 0.089143106 RMS 0.021720402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097789906 RMS 0.012525451 Search for a local minimum. Step number 11 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -5.14D-04 DEPred=-3.91D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D+00 7.7276D-01 Trust test= 1.32D+00 RLast= 2.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00468 0.00596 0.00986 0.01390 Eigenvalues --- 0.02311 0.03591 0.05782 0.05938 0.07423 Eigenvalues --- 0.07566 0.07696 0.12352 0.15109 0.15708 Eigenvalues --- 0.16091 0.16352 0.16454 0.16897 0.17797 Eigenvalues --- 0.18155 0.19956 0.24387 0.27793 0.32872 Eigenvalues --- 0.35566 0.35747 0.35833 0.36052 0.36231 Eigenvalues --- 0.36424 0.39546 0.41313 0.46287 0.47332 Eigenvalues --- 0.54494 0.66838 1.021311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.39205526D-04 EMin= 2.53741850D-03 Quartic linear search produced a step of 0.88826. Iteration 1 RMS(Cart)= 0.09328724 RMS(Int)= 0.00475677 Iteration 2 RMS(Cart)= 0.00508253 RMS(Int)= 0.00043580 Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.00043563 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043563 Iteration 1 RMS(Cart)= 0.00009365 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32861 -0.00855 -0.00323 0.00209 -0.00179 2.32682 R2 2.54437 -0.00089 0.00699 -0.00061 0.00638 2.55076 R3 2.85702 -0.00118 0.00135 0.00197 0.00333 2.86035 R4 5.20214 -0.00052 0.08714 0.09261 0.17929 5.38142 R5 3.87770 0.00154 0.04507 0.02022 0.06582 3.94352 R6 1.87982 0.00032 0.00020 0.00076 0.00095 1.88077 R7 2.76368 -0.00071 -0.00114 0.00065 -0.00050 2.76319 R8 2.03685 -0.00004 0.00091 0.00121 0.00212 2.03897 R9 2.04195 -0.00005 0.00172 0.00137 0.00309 2.04504 R10 2.04950 0.00027 -0.00091 0.00051 -0.00040 2.04910 R11 2.04402 0.00020 0.00024 -0.00007 0.00017 2.04418 R12 2.04177 0.00001 0.00025 0.00001 0.00026 2.04202 R13 2.04440 -0.00020 0.00031 0.00055 0.00086 2.04526 R14 1.83539 -0.00057 0.00060 0.00012 0.00072 1.83611 R15 2.16380 -0.09779 0.00000 0.00000 0.00000 2.16380 A1 2.11366 0.00276 0.00080 -0.00282 -0.00157 2.11209 A2 2.14796 -0.00112 0.00306 0.00429 0.00707 2.15503 A3 1.46523 -0.00824 -0.01143 -0.02280 -0.03523 1.43001 A4 2.02130 -0.00160 -0.00405 -0.00188 -0.00654 2.01477 A5 1.79516 0.00317 0.01916 0.03012 0.04983 1.84499 A6 1.48482 0.00378 0.00390 0.01205 0.01644 1.50125 A7 1.55707 -0.01738 0.01064 0.01878 0.02687 1.58393 A8 2.09427 0.00090 -0.00068 -0.00159 -0.00242 2.09185 A9 2.10790 -0.00115 -0.00012 0.00017 -0.00011 2.10780 A10 2.07905 0.00026 0.00028 0.00378 0.00391 2.08296 A11 1.89814 -0.00050 0.00202 0.00423 0.00625 1.90438 A12 1.94169 -0.00047 -0.00230 -0.00605 -0.00834 1.93336 A13 1.91090 -0.00029 0.00258 0.00224 0.00481 1.91571 A14 1.89804 0.00063 -0.00230 0.00310 0.00082 1.89885 A15 1.90313 0.00035 0.00032 -0.00137 -0.00109 1.90204 A16 1.91148 0.00029 -0.00030 -0.00205 -0.00235 1.90913 A17 1.93515 0.00002 0.00130 -0.00395 -0.00265 1.93250 A18 1.89862 -0.00021 0.00010 0.00055 0.00064 1.89926 A19 1.92778 -0.00004 0.00063 0.00330 0.00392 1.93170 A20 1.90672 0.00009 -0.00079 -0.00023 -0.00101 1.90571 A21 1.88791 0.00000 -0.00005 0.00181 0.00176 1.88967 A22 1.90743 0.00014 -0.00124 -0.00149 -0.00274 1.90470 A23 2.12922 0.00030 -0.01171 0.00166 -0.01005 2.11917 D1 1.80063 -0.00030 0.03763 0.04694 0.08436 1.88499 D2 -1.36674 0.00162 0.02569 0.02717 0.05286 -1.31388 D3 0.03116 0.00085 0.02204 0.02535 0.04696 0.07811 D4 -3.06870 0.00257 0.02579 -0.11721 -0.09088 3.12361 D5 0.00502 0.00269 0.01603 -0.07625 -0.05973 -0.05471 D6 0.09689 0.00079 0.03685 -0.09889 -0.06198 0.03491 D7 -3.11257 0.00090 0.02709 -0.05793 -0.03083 3.13978 D8 -1.48644 -0.00468 0.02397 -0.12678 -0.10333 -1.58976 D9 1.58728 -0.00456 0.01421 -0.08582 -0.07218 1.51510 D10 0.38076 -0.00330 -0.03804 -0.06661 -0.10503 0.27573 D11 2.47086 -0.00313 -0.04099 -0.06377 -0.10515 2.36571 D12 -1.69712 -0.00326 -0.04113 -0.06877 -0.11030 -1.80743 D13 -2.78535 -0.00141 -0.04937 -0.08544 -0.13487 -2.92021 D14 -0.69525 -0.00125 -0.05231 -0.08260 -0.13499 -0.83024 D15 1.41995 -0.00137 -0.05245 -0.08760 -0.14014 1.27981 D16 -1.00668 0.00389 -0.02621 -0.04627 -0.07200 -1.07868 D17 1.08342 0.00406 -0.02916 -0.04343 -0.07213 1.01129 D18 -3.08457 0.00393 -0.02930 -0.04843 -0.07727 3.12134 D19 1.47910 0.00082 -0.06869 -0.02625 -0.09512 1.38399 D20 -0.62532 -0.00037 -0.06754 -0.01910 -0.08593 -0.71125 D21 -2.63906 0.00042 -0.06428 -0.02011 -0.08492 -2.72397 D22 1.15972 -0.00017 -0.02837 -0.04733 -0.07572 1.08400 D23 -3.02635 -0.00018 -0.02848 -0.04969 -0.07819 -3.10454 D24 -0.93287 -0.00016 -0.02956 -0.04918 -0.07876 -1.01163 D25 -2.04917 -0.00004 -0.03807 -0.00692 -0.04497 -2.09414 D26 0.04795 -0.00005 -0.03818 -0.00928 -0.04744 0.00051 D27 2.14143 -0.00003 -0.03927 -0.00877 -0.04801 2.09342 Item Value Threshold Converged? Maximum Force 0.003748 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.284657 0.001800 NO RMS Displacement 0.093886 0.001200 NO Predicted change in Energy=-6.668820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257637 -0.237170 0.566167 2 8 0 -0.170337 0.879091 1.078456 3 7 0 0.845738 -0.919782 0.193917 4 1 0 0.755914 -1.827373 -0.204519 5 6 0 -1.569469 -0.967579 0.374660 6 1 0 -2.383101 -0.267902 0.487132 7 1 0 -1.622724 -1.408593 -0.612154 8 1 0 -1.668101 -1.746344 1.122712 9 6 0 2.174316 -0.323617 0.326361 10 1 0 2.397234 -0.111932 1.363494 11 1 0 2.907576 -1.016858 -0.060196 12 1 0 2.234560 0.603017 -0.229613 13 8 0 -1.013110 1.305192 -1.705381 14 1 0 -0.350179 1.752994 -2.256792 15 1 0 -0.902676 1.765768 -0.662898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.231300 0.000000 3 N 1.349803 2.247390 0.000000 4 H 2.037152 3.135110 0.995259 0.000000 5 C 1.513629 2.421381 2.422432 2.545996 0.000000 6 H 2.127155 2.561559 3.307012 3.572638 1.078979 7 H 2.150380 3.193914 2.642346 2.449379 1.082189 8 H 2.139335 3.022939 2.804505 2.764770 1.084336 9 C 2.445276 2.740356 1.462215 2.134240 3.799071 10 H 2.774843 2.766910 2.104203 2.845230 4.176679 11 H 3.319461 3.790079 2.079705 2.303783 4.498384 12 H 2.747768 2.751507 2.104073 2.844964 4.159634 13 O 2.847727 2.939656 3.466000 3.898075 3.130750 14 H 3.455202 3.452526 3.818367 4.272504 3.976522 15 H 2.436891 2.086823 3.317117 3.983929 2.998721 6 7 8 9 10 6 H 0.000000 7 H 1.757208 0.000000 8 H 1.760959 1.768020 0.000000 9 C 4.560592 4.059002 4.174026 0.000000 10 H 4.862503 4.663108 4.388191 1.081734 0.000000 11 H 5.371384 4.580582 4.782075 1.080593 1.762451 12 H 4.753421 4.367099 4.751741 1.082307 1.753741 13 O 3.026320 2.988545 4.211768 4.115905 4.801737 14 H 3.968112 3.784156 5.040172 4.166302 4.912505 15 H 2.765871 3.255398 4.013628 3.848641 4.303652 11 12 13 14 15 11 H 0.000000 12 H 1.762285 0.000000 13 O 4.844618 3.635698 0.000000 14 H 4.807295 3.480342 0.971627 0.000000 15 H 4.756498 3.373718 1.145032 1.686984 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049433 0.561543 -0.242088 2 8 0 -0.071223 0.058542 -1.359465 3 7 0 1.096369 0.250708 0.551180 4 1 0 1.185016 0.679182 1.445100 5 6 0 -0.897384 1.605356 0.310240 6 1 0 -1.798015 1.615097 -0.283868 7 1 0 -1.158902 1.381795 1.336281 8 1 0 -0.432690 2.583897 0.262289 9 6 0 2.082088 -0.745012 0.132882 10 1 0 2.587905 -0.427508 -0.769054 11 1 0 2.808948 -0.869185 0.922779 12 1 0 1.604839 -1.696506 -0.062772 13 8 0 -1.984047 -1.329713 0.388514 14 1 0 -1.775018 -2.266226 0.541184 15 1 0 -1.659325 -1.117455 -0.688797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6951667 2.3420373 1.9160809 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.0002594212 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.012865 -0.003937 0.033440 Ang= 4.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321284. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.206744241 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004589213 -0.000317316 0.008280814 2 8 -0.002740883 -0.001271609 -0.008072782 3 7 -0.003794452 0.000128120 -0.000418378 4 1 0.000726737 0.000355542 -0.000907096 5 6 -0.000309659 0.000871119 -0.002814378 6 1 0.001005019 0.000109973 0.000567996 7 1 0.000490105 0.000821930 0.000417293 8 1 0.000765818 -0.000338482 0.000244788 9 6 -0.000199845 -0.000053462 0.000843968 10 1 -0.000162409 0.000298315 -0.000118009 11 1 -0.000339443 -0.000203766 -0.000078528 12 1 -0.000299131 -0.000201700 0.000150018 13 8 0.008753695 0.041937307 0.093309314 14 1 -0.000453751 -0.000031627 0.001986208 15 1 -0.008031015 -0.042104345 -0.093391227 ------------------------------------------------------------------- Cartesian Forces: Max 0.093391227 RMS 0.021755515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098181868 RMS 0.012609316 Search for a local minimum. Step number 12 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.42D-04 DEPred=-6.67D-04 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D+00 1.4734D+00 Trust test= 8.13D-01 RLast= 4.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00460 0.00920 0.01038 0.01417 Eigenvalues --- 0.02494 0.03761 0.05810 0.05883 0.07346 Eigenvalues --- 0.07482 0.07711 0.13148 0.15110 0.15751 Eigenvalues --- 0.16142 0.16302 0.16491 0.16893 0.17909 Eigenvalues --- 0.18189 0.20056 0.24556 0.27832 0.32574 Eigenvalues --- 0.35593 0.35750 0.35884 0.36077 0.36211 Eigenvalues --- 0.36442 0.39460 0.42432 0.46142 0.47326 Eigenvalues --- 0.54493 0.70176 1.000281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.95076671D-04 EMin= 1.55025021D-03 Quartic linear search produced a step of -0.05431. Iteration 1 RMS(Cart)= 0.05205620 RMS(Int)= 0.00155174 Iteration 2 RMS(Cart)= 0.00163825 RMS(Int)= 0.00004505 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00004503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004503 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32682 -0.00864 0.00010 -0.00218 -0.00211 2.32471 R2 2.55076 -0.00334 -0.00035 -0.00440 -0.00475 2.54601 R3 2.86035 -0.00220 -0.00018 -0.00628 -0.00646 2.85389 R4 5.38142 -0.00309 -0.00974 0.09067 0.08092 5.46234 R5 3.94352 0.00173 -0.00357 0.02872 0.02517 3.96869 R6 1.88077 -0.00003 -0.00005 -0.00032 -0.00037 1.88039 R7 2.76319 -0.00090 0.00003 -0.00255 -0.00253 2.76066 R8 2.03897 -0.00063 -0.00012 -0.00057 -0.00069 2.03829 R9 2.04504 -0.00074 -0.00017 -0.00090 -0.00107 2.04397 R10 2.04910 0.00034 0.00002 0.00087 0.00089 2.04999 R11 2.04418 -0.00009 -0.00001 -0.00036 -0.00037 2.04381 R12 2.04202 -0.00007 -0.00001 0.00035 0.00034 2.04236 R13 2.04526 -0.00027 -0.00005 0.00007 0.00002 2.04529 R14 1.83611 -0.00145 -0.00004 -0.00127 -0.00131 1.83480 R15 2.16380 -0.09818 0.00000 0.00000 0.00000 2.16380 A1 2.11209 0.00247 0.00009 0.00129 0.00142 2.11351 A2 2.15503 -0.00104 -0.00038 0.00420 0.00368 2.15871 A3 1.43001 -0.00863 0.00191 -0.01873 -0.01679 1.41321 A4 2.01477 -0.00125 0.00035 -0.00504 -0.00462 2.01014 A5 1.84499 0.00460 -0.00271 0.02584 0.02310 1.86810 A6 1.50125 0.00129 -0.00089 -0.01194 -0.01271 1.48854 A7 1.58393 -0.01559 -0.00146 0.01459 0.01302 1.59695 A8 2.09185 0.00144 0.00013 0.00587 0.00595 2.09780 A9 2.10780 -0.00140 0.00001 -0.00588 -0.00592 2.10188 A10 2.08296 -0.00004 -0.00021 -0.00053 -0.00078 2.08218 A11 1.90438 -0.00092 -0.00034 0.00006 -0.00029 1.90410 A12 1.93336 -0.00059 0.00045 -0.01016 -0.00972 1.92364 A13 1.91571 -0.00069 -0.00026 0.00097 0.00070 1.91642 A14 1.89885 0.00081 -0.00004 0.00409 0.00403 1.90288 A15 1.90204 0.00074 0.00006 0.00386 0.00391 1.90595 A16 1.90913 0.00067 0.00013 0.00142 0.00154 1.91067 A17 1.93250 0.00015 0.00014 -0.00303 -0.00289 1.92962 A18 1.89926 -0.00045 -0.00003 0.00035 0.00031 1.89957 A19 1.93170 -0.00037 -0.00021 0.00433 0.00412 1.93581 A20 1.90571 0.00034 0.00006 0.00036 0.00041 1.90612 A21 1.88967 -0.00001 -0.00010 -0.00193 -0.00203 1.88765 A22 1.90470 0.00036 0.00015 -0.00008 0.00007 1.90476 A23 2.11917 -0.00156 0.00055 -0.02067 -0.02012 2.09905 D1 1.88499 -0.00447 -0.00458 0.03434 0.02972 1.91471 D2 -1.31388 -0.00063 -0.00287 0.04397 0.04112 -1.27276 D3 0.07811 -0.00479 -0.00255 0.01513 0.01255 0.09067 D4 3.12361 0.00392 0.00494 0.04676 0.05171 -3.10787 D5 -0.05471 0.00389 0.00324 0.02959 0.03281 -0.02190 D6 0.03491 0.00037 0.00337 0.03759 0.04098 0.07590 D7 3.13978 0.00034 0.00167 0.02043 0.02209 -3.12132 D8 -1.58976 -0.00298 0.00561 0.04017 0.04580 -1.54396 D9 1.51510 -0.00301 0.00392 0.02300 0.02691 1.54201 D10 0.27573 -0.00469 0.00570 -0.11534 -0.10968 0.16605 D11 2.36571 -0.00464 0.00571 -0.11652 -0.11085 2.25486 D12 -1.80743 -0.00463 0.00599 -0.12066 -0.11471 -1.92213 D13 -2.92021 -0.00093 0.00732 -0.10603 -0.09873 -3.01894 D14 -0.83024 -0.00088 0.00733 -0.10721 -0.09990 -0.93014 D15 1.27981 -0.00087 0.00761 -0.11135 -0.10376 1.17605 D16 -1.07868 0.00470 0.00391 -0.08335 -0.07938 -1.15807 D17 1.01129 0.00476 0.00392 -0.08452 -0.08055 0.93074 D18 3.12134 0.00477 0.00420 -0.08867 -0.08441 3.03693 D19 1.38399 -0.00052 0.00517 -0.06467 -0.05964 1.32434 D20 -0.71125 -0.00099 0.00467 -0.06143 -0.05678 -0.76803 D21 -2.72397 -0.00030 0.00461 -0.05431 -0.04953 -2.77350 D22 1.08400 -0.00019 0.00411 -0.04397 -0.03988 1.04412 D23 -3.10454 0.00003 0.00425 -0.04517 -0.04094 3.13770 D24 -1.01163 -0.00004 0.00428 -0.04240 -0.03814 -1.04977 D25 -2.09414 -0.00019 0.00244 -0.06092 -0.05846 -2.15260 D26 0.00051 0.00003 0.00258 -0.06212 -0.05953 -0.05902 D27 2.09342 -0.00004 0.00261 -0.05935 -0.05672 2.03669 Item Value Threshold Converged? Maximum Force 0.004036 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.167590 0.001800 NO RMS Displacement 0.052069 0.001200 NO Predicted change in Energy=-3.917186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244586 -0.231977 0.559409 2 8 0 -0.151075 0.896168 1.040957 3 7 0 0.851472 -0.928233 0.200144 4 1 0 0.759133 -1.828020 -0.214588 5 6 0 -1.555575 -0.959628 0.378932 6 1 0 -2.367708 -0.277657 0.575817 7 1 0 -1.642206 -1.327985 -0.634337 8 1 0 -1.612455 -1.791906 1.072391 9 6 0 2.181735 -0.343510 0.350701 10 1 0 2.373862 -0.098386 1.386424 11 1 0 2.917724 -1.058866 0.012094 12 1 0 2.273521 0.563245 -0.233067 13 8 0 -1.058767 1.313259 -1.743765 14 1 0 -0.397692 1.788381 -2.272870 15 1 0 -0.949378 1.764029 -0.696895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.230181 0.000000 3 N 1.347289 2.245107 0.000000 4 H 2.038106 3.134657 0.995061 0.000000 5 C 1.510211 2.419685 2.413882 2.542488 0.000000 6 H 2.123676 2.551016 3.305677 3.578478 1.078614 7 H 2.140001 3.158629 2.659810 2.488504 1.081622 8 H 2.137193 3.059798 2.752759 2.698527 1.084808 9 C 2.437833 2.730431 1.460879 2.132397 3.787859 10 H 2.749195 2.735652 2.100852 2.856961 4.146957 11 H 3.314137 3.781302 2.078900 2.302715 4.489412 12 H 2.757039 2.759101 2.105802 2.830523 4.166012 13 O 2.890546 2.958471 3.528752 3.938373 3.149393 14 H 3.482398 3.440685 3.880233 4.318927 3.990526 15 H 2.461518 2.100142 3.360954 4.006800 2.990515 6 7 8 9 10 6 H 0.000000 7 H 1.758981 0.000000 8 H 1.763504 1.768906 0.000000 9 C 4.555485 4.069645 4.124871 0.000000 10 H 4.813701 4.660922 4.342505 1.081537 0.000000 11 H 5.372509 4.613378 4.709999 1.080772 1.762694 12 H 4.785647 4.367000 4.727765 1.082319 1.752306 13 O 3.102387 2.923595 4.228400 4.199109 4.855283 14 H 4.032926 3.734346 5.048255 4.252238 4.963048 15 H 2.792836 3.169301 4.026750 3.917019 4.341973 11 12 13 14 15 11 H 0.000000 12 H 1.762483 0.000000 13 O 4.952020 3.734819 0.000000 14 H 4.931518 3.577309 0.970933 0.000000 15 H 4.840029 3.470461 1.145032 1.669925 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078778 0.549669 -0.247308 2 8 0 -0.063610 0.016415 -1.346722 3 7 0 1.114783 0.229606 0.552343 4 1 0 1.201262 0.648048 1.450994 5 6 0 -0.832303 1.630824 0.283514 6 1 0 -1.687920 1.722052 -0.366874 7 1 0 -1.171452 1.378338 1.279071 8 1 0 -0.302544 2.577083 0.311064 9 6 0 2.082427 -0.784028 0.139573 10 1 0 2.564344 -0.495046 -0.784531 11 1 0 2.830016 -0.888279 0.913078 12 1 0 1.598282 -1.739285 -0.016957 13 8 0 -2.081640 -1.257756 0.401590 14 1 0 -1.906793 -2.204651 0.526206 15 1 0 -1.740088 -1.053568 -0.672071 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7519226 2.2857421 1.8846148 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5943050048 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.25D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.006983 0.001702 0.016864 Ang= 2.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.207230688 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002901657 0.000361357 0.006827529 2 8 -0.002739698 -0.000546613 -0.006227044 3 7 -0.000966938 0.000003727 -0.000644737 4 1 0.000239374 -0.000131056 -0.000041648 5 6 -0.001182046 0.000364519 -0.001742739 6 1 0.000465847 -0.000081795 0.000273746 7 1 -0.000206871 0.000730946 -0.000237258 8 1 0.000435309 -0.000050150 -0.000330280 9 6 0.001303669 0.000117112 0.000122746 10 1 -0.000179050 0.000125419 -0.000092764 11 1 -0.000322287 -0.000077428 0.000009288 12 1 -0.000266842 -0.000113103 -0.000065438 13 8 0.009743076 0.042352806 0.095267122 14 1 -0.000064927 -0.000720545 -0.000700539 15 1 -0.009160273 -0.042335196 -0.092417984 ------------------------------------------------------------------- Cartesian Forces: Max 0.095267122 RMS 0.021854949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098085436 RMS 0.012564969 Search for a local minimum. Step number 13 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -4.86D-04 DEPred=-3.92D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D+00 1.0923D+00 Trust test= 1.24D+00 RLast= 3.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00491 0.00928 0.01134 0.01568 Eigenvalues --- 0.02485 0.03692 0.05843 0.05911 0.06996 Eigenvalues --- 0.07441 0.07720 0.11281 0.15299 0.15850 Eigenvalues --- 0.16197 0.16296 0.16667 0.16842 0.17826 Eigenvalues --- 0.18238 0.19380 0.24883 0.28630 0.32591 Eigenvalues --- 0.35602 0.35756 0.35892 0.36085 0.36226 Eigenvalues --- 0.36595 0.39544 0.42967 0.47227 0.48769 Eigenvalues --- 0.54479 0.74013 0.970741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.11584478D-04 EMin= 8.54487766D-04 Quartic linear search produced a step of 0.89731. Iteration 1 RMS(Cart)= 0.09418443 RMS(Int)= 0.01306223 Iteration 2 RMS(Cart)= 0.01535619 RMS(Int)= 0.00029254 Iteration 3 RMS(Cart)= 0.00017418 RMS(Int)= 0.00023637 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023637 Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000968 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32471 -0.00762 -0.00190 -0.00349 -0.00560 2.31910 R2 2.54601 0.00007 -0.00426 0.00521 0.00095 2.54696 R3 2.85389 0.00020 -0.00580 0.00148 -0.00431 2.84957 R4 5.46234 -0.00237 0.07261 0.04483 0.11725 5.57959 R5 3.96869 0.00065 0.02259 -0.01029 0.01250 3.98119 R6 1.88039 0.00011 -0.00034 0.00064 0.00030 1.88070 R7 2.76066 0.00051 -0.00227 0.00190 -0.00037 2.76029 R8 2.03829 -0.00035 -0.00062 -0.00091 -0.00153 2.03676 R9 2.04397 -0.00001 -0.00096 0.00092 -0.00004 2.04393 R10 2.04999 -0.00020 0.00080 -0.00045 0.00035 2.05034 R11 2.04381 -0.00009 -0.00033 -0.00046 -0.00079 2.04302 R12 2.04236 -0.00017 0.00030 -0.00025 0.00006 2.04242 R13 2.04529 -0.00008 0.00002 0.00049 0.00051 2.04580 R14 1.83480 -0.00002 -0.00118 -0.00049 -0.00166 1.83313 R15 2.16380 -0.09809 0.00000 0.00000 0.00000 2.16380 A1 2.11351 0.00320 0.00127 0.00071 0.00225 2.11576 A2 2.15871 -0.00265 0.00330 0.00041 0.00290 2.16160 A3 1.41321 -0.00818 -0.01507 -0.01732 -0.03245 1.38076 A4 2.01014 -0.00042 -0.00415 -0.00040 -0.00441 2.00573 A5 1.86810 0.00334 0.02073 0.01986 0.04056 1.90865 A6 1.48854 0.00191 -0.01141 -0.01659 -0.02743 1.46111 A7 1.59695 -0.01781 0.01168 0.01359 0.02434 1.62129 A8 2.09780 0.00012 0.00534 0.00172 0.00702 2.10482 A9 2.10188 0.00024 -0.00531 0.00059 -0.00477 2.09711 A10 2.08218 -0.00036 -0.00070 -0.00128 -0.00203 2.08015 A11 1.90410 -0.00040 -0.00026 -0.00278 -0.00311 1.90098 A12 1.92364 -0.00010 -0.00872 -0.00962 -0.01838 1.90526 A13 1.91642 -0.00022 0.00063 0.00945 0.01009 1.92651 A14 1.90288 0.00010 0.00362 -0.00202 0.00148 1.90437 A15 1.90595 0.00033 0.00351 0.00299 0.00648 1.91243 A16 1.91067 0.00030 0.00138 0.00199 0.00340 1.91407 A17 1.92962 0.00001 -0.00259 -0.00081 -0.00340 1.92622 A18 1.89957 -0.00030 0.00028 -0.00182 -0.00154 1.89803 A19 1.93581 -0.00037 0.00369 -0.00152 0.00218 1.93799 A20 1.90612 0.00026 0.00037 0.00241 0.00277 1.90889 A21 1.88765 0.00014 -0.00182 0.00083 -0.00098 1.88666 A22 1.90476 0.00028 0.00006 0.00102 0.00107 1.90583 A23 2.09905 0.00042 -0.01806 -0.00588 -0.02394 2.07511 D1 1.91471 -0.00269 0.02667 0.02352 0.05001 1.96472 D2 -1.27276 0.00087 0.03690 0.04347 0.08044 -1.19231 D3 0.09067 -0.00181 0.01126 0.01041 0.02143 0.11210 D4 -3.10787 0.00327 0.04640 -0.01283 0.03367 -3.07420 D5 -0.02190 0.00325 0.02944 0.00887 0.03840 0.01650 D6 0.07590 0.00006 0.03677 -0.03119 0.00564 0.08153 D7 -3.12132 0.00004 0.01982 -0.00949 0.01036 -3.11095 D8 -1.54396 -0.00362 0.04110 -0.02157 0.01940 -1.52456 D9 1.54201 -0.00364 0.02414 0.00013 0.02413 1.56614 D10 0.16605 -0.00408 -0.09842 -0.14578 -0.24444 -0.07838 D11 2.25486 -0.00427 -0.09947 -0.15584 -0.25547 1.99938 D12 -1.92213 -0.00410 -0.10293 -0.15343 -0.25659 -2.17872 D13 -3.01894 -0.00062 -0.08859 -0.12688 -0.21559 3.04865 D14 -0.93014 -0.00081 -0.08964 -0.13693 -0.22663 -1.15677 D15 1.17605 -0.00064 -0.09310 -0.13453 -0.22774 0.94831 D16 -1.15807 0.00394 -0.07123 -0.11265 -0.18360 -1.34166 D17 0.93074 0.00375 -0.07228 -0.12271 -0.19464 0.73610 D18 3.03693 0.00392 -0.07574 -0.12031 -0.19575 2.84118 D19 1.32434 0.00140 -0.05352 -0.01733 -0.07158 1.25276 D20 -0.76803 0.00022 -0.05095 -0.01339 -0.06432 -0.83235 D21 -2.77350 -0.00007 -0.04444 -0.00903 -0.05276 -2.82627 D22 1.04412 -0.00014 -0.03578 -0.04616 -0.08196 0.96216 D23 3.13770 -0.00001 -0.03674 -0.04484 -0.08159 3.05611 D24 -1.04977 -0.00008 -0.03422 -0.04568 -0.07991 -1.12968 D25 -2.15260 -0.00014 -0.05246 -0.02456 -0.07701 -2.22961 D26 -0.05902 -0.00001 -0.05341 -0.02324 -0.07664 -0.13566 D27 2.03669 -0.00008 -0.05090 -0.02408 -0.07496 1.96173 Item Value Threshold Converged? Maximum Force 0.003247 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.379432 0.001800 NO RMS Displacement 0.104291 0.001200 NO Predicted change in Energy=-6.270458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225032 -0.223749 0.553333 2 8 0 -0.125789 0.922956 0.979101 3 7 0 0.865676 -0.942831 0.221950 4 1 0 0.772493 -1.850303 -0.175892 5 6 0 -1.538307 -0.943436 0.376670 6 1 0 -2.332032 -0.320111 0.755000 7 1 0 -1.703636 -1.127198 -0.676307 8 1 0 -1.528205 -1.885625 0.914618 9 6 0 2.199497 -0.370213 0.385133 10 1 0 2.343477 -0.036038 1.403176 11 1 0 2.933832 -1.127293 0.149092 12 1 0 2.340633 0.479369 -0.270836 13 8 0 -1.127938 1.322882 -1.794113 14 1 0 -0.474225 1.828693 -2.301868 15 1 0 -1.022439 1.751812 -0.737711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.227216 0.000000 3 N 1.347791 2.244425 0.000000 4 H 2.042671 3.135583 0.995221 0.000000 5 C 1.507930 2.416930 2.408958 2.543134 0.000000 6 H 2.118821 2.542232 3.301101 3.584149 1.077807 7 H 2.124737 3.071337 2.728044 2.627644 1.081602 8 H 2.142573 3.139913 2.664454 2.546305 1.084994 9 C 2.434766 2.726177 1.460684 2.131139 3.781513 10 H 2.711956 2.682683 2.097967 2.872804 4.116471 11 H 3.310321 3.775410 2.077643 2.302117 4.481699 12 H 2.785008 2.800420 2.107365 2.809884 4.182083 13 O 2.952594 2.975729 3.629389 4.037249 3.164949 14 H 3.525165 3.421480 3.980746 4.428216 3.998942 15 H 2.491082 2.106758 3.427394 4.063576 2.961811 6 7 8 9 10 6 H 0.000000 7 H 1.759236 0.000000 8 H 1.767046 1.771167 0.000000 9 C 4.546875 4.115110 4.058644 0.000000 10 H 4.728765 4.679103 4.318516 1.081117 0.000000 11 H 5.361716 4.710350 4.590302 1.080803 1.764110 12 H 4.850290 4.370536 4.686833 1.082591 1.751562 13 O 3.263012 2.753872 4.218051 4.322905 4.911216 14 H 4.172919 3.590432 5.025219 4.382231 5.014381 15 H 2.869858 2.959138 4.027026 4.018039 4.371407 11 12 13 14 15 11 H 0.000000 12 H 1.763402 0.000000 13 O 5.126146 3.881092 0.000000 14 H 5.134190 3.724137 0.970052 0.000000 15 H 4.972700 3.625926 1.145032 1.659228 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114205 0.531771 -0.259299 2 8 0 -0.064551 -0.055037 -1.322201 3 7 0 1.149358 0.219845 0.545501 4 1 0 1.253290 0.661426 1.431317 5 6 0 -0.766509 1.648322 0.242207 6 1 0 -1.500707 1.879939 -0.512096 7 1 0 -1.272725 1.324594 1.141545 8 1 0 -0.172923 2.531272 0.454964 9 6 0 2.097610 -0.819171 0.151977 10 1 0 2.514105 -0.599370 -0.821180 11 1 0 2.893521 -0.857724 0.882164 12 1 0 1.614709 -1.786719 0.100373 13 8 0 -2.202768 -1.166121 0.423789 14 1 0 -2.069881 -2.121617 0.525615 15 1 0 -1.838180 -0.966990 -0.643225 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8567339 2.1996965 1.8346109 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.8861107601 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.24D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.012624 0.001517 0.017824 Ang= 2.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321131. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.208119971 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002611271 -0.003040409 0.002820224 2 8 -0.002578326 0.002553607 -0.003395847 3 7 0.000510295 0.000701619 0.000922384 4 1 -0.000526443 -0.000082956 0.000614798 5 6 -0.001021438 -0.001105808 -0.000460806 6 1 -0.000625223 0.000100840 0.000110291 7 1 -0.000662932 0.001225362 -0.000858782 8 1 -0.000014618 0.000712168 -0.000875732 9 6 0.001605144 0.000299557 -0.001195574 10 1 -0.000204996 -0.000165216 -0.000025166 11 1 -0.000026481 0.000197642 0.000116710 12 1 0.000134993 -0.000093640 -0.000129314 13 8 0.009425129 0.040756140 0.097273414 14 1 0.000528792 -0.000890852 -0.002511159 15 1 -0.009155167 -0.041168055 -0.092405441 ------------------------------------------------------------------- Cartesian Forces: Max 0.097273414 RMS 0.021908331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097747570 RMS 0.012558393 Search for a local minimum. Step number 14 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.89D-04 DEPred=-6.27D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 5.0454D+00 2.1883D+00 Trust test= 1.42D+00 RLast= 7.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00492 0.00903 0.01140 0.01992 Eigenvalues --- 0.02505 0.03413 0.05717 0.05924 0.06523 Eigenvalues --- 0.07424 0.07770 0.10781 0.15273 0.15881 Eigenvalues --- 0.16206 0.16393 0.16653 0.16879 0.17755 Eigenvalues --- 0.18667 0.20049 0.25638 0.28084 0.32735 Eigenvalues --- 0.35602 0.35742 0.35897 0.36085 0.36515 Eigenvalues --- 0.37027 0.41005 0.42844 0.47197 0.48187 Eigenvalues --- 0.54463 0.82100 1.047191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01434564D-03 EMin= 1.72508180D-04 Quartic linear search produced a step of 1.51580. Iteration 1 RMS(Cart)= 0.11901133 RMS(Int)= 0.08926224 Iteration 2 RMS(Cart)= 0.07974555 RMS(Int)= 0.01592033 Iteration 3 RMS(Cart)= 0.01686414 RMS(Int)= 0.00105115 Iteration 4 RMS(Cart)= 0.00027831 RMS(Int)= 0.00101514 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00101514 Iteration 1 RMS(Cart)= 0.00012672 RMS(Int)= 0.00003319 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00003421 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31910 -0.00404 -0.00849 0.00309 -0.00605 2.31305 R2 2.54696 0.00068 0.00144 -0.00460 -0.00316 2.54380 R3 2.84957 0.00182 -0.00654 0.00035 -0.00619 2.84339 R4 5.57959 -0.00223 0.17773 -0.01232 0.16474 5.74434 R5 3.98119 0.00008 0.01895 -0.05465 -0.03496 3.94624 R6 1.88070 -0.00012 0.00046 -0.00037 0.00009 1.88079 R7 2.76029 0.00133 -0.00056 0.00149 0.00093 2.76122 R8 2.03676 0.00056 -0.00231 0.00062 -0.00170 2.03506 R9 2.04393 0.00073 -0.00006 0.00121 0.00115 2.04509 R10 2.05034 -0.00105 0.00053 -0.00234 -0.00181 2.04853 R11 2.04302 -0.00010 -0.00120 -0.00051 -0.00172 2.04130 R12 2.04242 -0.00018 0.00009 -0.00045 -0.00036 2.04206 R13 2.04580 0.00002 0.00078 0.00003 0.00081 2.04662 R14 1.83313 0.00121 -0.00252 -0.00044 -0.00296 1.83017 R15 2.16380 -0.09775 0.00000 0.00000 0.00000 2.16380 A1 2.11576 0.00362 0.00341 0.00025 0.00435 2.12010 A2 2.16160 -0.00422 0.00439 -0.00555 -0.00548 2.15613 A3 1.38076 -0.00801 -0.04919 -0.01158 -0.06065 1.32011 A4 2.00573 0.00063 -0.00669 0.00573 -0.00048 2.00525 A5 1.90865 0.00310 0.06148 0.01158 0.07262 1.98128 A6 1.46111 0.00163 -0.04158 -0.02790 -0.06739 1.39372 A7 1.62129 -0.02009 0.03690 0.00928 0.04335 1.66464 A8 2.10482 -0.00134 0.01064 -0.00037 0.01025 2.11507 A9 2.09711 0.00168 -0.00723 0.00099 -0.00625 2.09086 A10 2.08015 -0.00034 -0.00308 -0.00053 -0.00363 2.07652 A11 1.90098 0.00034 -0.00472 -0.00522 -0.01045 1.89053 A12 1.90526 -0.00040 -0.02786 -0.01533 -0.04342 1.86185 A13 1.92651 0.00039 0.01529 0.01327 0.02867 1.95517 A14 1.90437 -0.00049 0.00225 -0.00542 -0.00416 1.90021 A15 1.91243 -0.00015 0.00982 0.00458 0.01423 1.92667 A16 1.91407 0.00030 0.00516 0.00777 0.01332 1.92739 A17 1.92622 -0.00039 -0.00515 -0.00194 -0.00710 1.91911 A18 1.89803 0.00020 -0.00234 -0.00064 -0.00298 1.89505 A19 1.93799 0.00016 0.00330 -0.00093 0.00237 1.94037 A20 1.90889 0.00000 0.00420 0.00175 0.00594 1.91483 A21 1.88666 0.00017 -0.00149 0.00123 -0.00026 1.88640 A22 1.90583 -0.00014 0.00163 0.00060 0.00223 1.90807 A23 2.07511 0.00164 -0.03629 -0.00575 -0.04204 2.03307 D1 1.96472 -0.00208 0.07580 0.00246 0.07769 2.04242 D2 -1.19231 0.00130 0.12193 0.03737 0.15916 -1.03315 D3 0.11210 -0.00101 0.03248 -0.00442 0.02722 0.13932 D4 -3.07420 0.00275 0.05104 -0.01024 0.04124 -3.03297 D5 0.01650 0.00256 0.05821 -0.00815 0.05055 0.06705 D6 0.08153 -0.00030 0.00854 -0.04212 -0.03357 0.04796 D7 -3.11095 -0.00049 0.01571 -0.04002 -0.02425 -3.13520 D8 -1.52456 -0.00391 0.02941 -0.01732 0.01157 -1.51299 D9 1.56614 -0.00410 0.03658 -0.01523 0.02088 1.58703 D10 -0.07838 -0.00363 -0.37051 -0.10945 -0.48072 -0.55910 D11 1.99938 -0.00426 -0.38725 -0.12805 -0.51543 1.48395 D12 -2.17872 -0.00390 -0.38894 -0.11995 -0.50956 -2.68829 D13 3.04865 -0.00042 -0.32679 -0.07657 -0.40408 2.64457 D14 -1.15677 -0.00105 -0.34352 -0.09517 -0.43879 -1.59556 D15 0.94831 -0.00069 -0.34521 -0.08707 -0.43293 0.51538 D16 -1.34166 0.00377 -0.27830 -0.07621 -0.35374 -1.69540 D17 0.73610 0.00314 -0.29503 -0.09481 -0.38845 0.34765 D18 2.84118 0.00350 -0.29672 -0.08671 -0.38258 2.45860 D19 1.25276 0.00260 -0.10850 0.02141 -0.09064 1.16212 D20 -0.83235 0.00119 -0.09749 0.02482 -0.07279 -0.90514 D21 -2.82627 -0.00015 -0.07998 0.02768 -0.04863 -2.87490 D22 0.96216 0.00011 -0.12423 -0.01681 -0.14102 0.82113 D23 3.05611 0.00000 -0.12367 -0.01624 -0.13988 2.91623 D24 -1.12968 0.00005 -0.12113 -0.01647 -0.13758 -1.26726 D25 -2.22961 -0.00011 -0.11673 -0.01474 -0.13151 -2.36112 D26 -0.13566 -0.00022 -0.11617 -0.01417 -0.13036 -0.26602 D27 1.96173 -0.00017 -0.11362 -0.01441 -0.12806 1.83368 Item Value Threshold Converged? Maximum Force 0.004029 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.796068 0.001800 NO RMS Displacement 0.195204 0.001200 NO Predicted change in Energy=-1.827913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189761 -0.216179 0.552170 2 8 0 -0.083711 0.960792 0.871078 3 7 0 0.891007 -0.969581 0.275837 4 1 0 0.797190 -1.897745 -0.070967 5 6 0 -1.511226 -0.908897 0.357593 6 1 0 -2.225778 -0.470979 1.033889 7 1 0 -1.821513 -0.705937 -0.659124 8 1 0 -1.438552 -1.977475 0.524899 9 6 0 2.229437 -0.405681 0.436011 10 1 0 2.305267 0.099312 1.387894 11 1 0 2.949528 -1.210191 0.391848 12 1 0 2.446989 0.313253 -0.344207 13 8 0 -1.248006 1.314643 -1.851352 14 1 0 -0.604825 1.847886 -2.341181 15 1 0 -1.118040 1.705693 -0.783042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224014 0.000000 3 N 1.346119 2.242928 0.000000 4 H 2.046957 3.136027 0.995270 0.000000 5 C 1.504656 2.407739 2.404390 2.547600 0.000000 6 H 2.107686 2.581652 3.246166 3.520611 1.076909 7 H 2.090386 2.852974 2.881220 2.936655 1.082213 8 H 2.159256 3.254051 2.550437 2.315158 1.084034 9 C 2.429387 2.721614 1.461175 2.129463 3.775173 10 H 2.650120 2.591614 2.092686 2.896689 4.079660 11 H 3.296802 3.760768 2.075780 2.306402 4.471049 12 H 2.834827 2.881088 2.109787 2.772185 4.201624 13 O 3.039772 2.982015 3.783911 4.203811 3.145290 14 H 3.578285 3.372996 4.126065 4.598833 3.962928 15 H 2.517555 2.088259 3.509214 4.142453 2.879535 6 7 8 9 10 6 H 0.000000 7 H 1.756396 0.000000 8 H 1.774352 1.779151 0.000000 9 C 4.495626 4.207098 3.991564 0.000000 10 H 4.580493 4.676433 4.367378 1.080208 0.000000 11 H 5.267110 4.911380 4.456645 1.080611 1.766913 12 H 4.934463 4.399777 4.593497 1.083022 1.751009 13 O 3.531160 2.415173 4.064593 4.503792 4.959384 14 H 4.404057 3.291149 4.852103 4.563376 5.043030 15 H 3.044046 2.515192 3.921627 4.141206 4.360327 11 12 13 14 15 11 H 0.000000 12 H 1.764995 0.000000 13 O 5.387581 4.114274 0.000000 14 H 5.427220 3.956839 0.968485 0.000000 15 H 5.140804 3.852389 1.145032 1.646635 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161113 0.503359 -0.282811 2 8 0 -0.073516 -0.184296 -1.267843 3 7 0 1.208362 0.243918 0.522171 4 1 0 1.343272 0.746659 1.370471 5 6 0 -0.721863 1.633937 0.171212 6 1 0 -1.173799 2.080624 -0.698246 7 1 0 -1.498944 1.194637 0.783049 8 1 0 -0.171475 2.378245 0.735313 9 6 0 2.140340 -0.827704 0.178550 10 1 0 2.422351 -0.751690 -0.861422 11 1 0 3.017971 -0.733775 0.801977 12 1 0 1.692099 -1.801118 0.335017 13 8 0 -2.349713 -1.042107 0.457121 14 1 0 -2.253537 -2.000755 0.555639 15 1 0 -1.928185 -0.866583 -0.592928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0985888 2.0791440 1.7668229 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.3600321331 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.22D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 0.024690 0.002328 0.014989 Ang= 3.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321058. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.209623264 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002378315 -0.009819460 -0.007577132 2 8 -0.002847872 0.008058846 0.001738371 3 7 0.003695675 0.001838095 0.004571630 4 1 -0.001412698 0.000380798 0.001324901 5 6 0.000261289 -0.001381389 0.000144791 6 1 -0.003296351 -0.000409812 0.000877805 7 1 -0.001457664 0.000178020 -0.001042419 8 1 -0.001349217 0.002339484 -0.000374846 9 6 0.001659294 -0.000365197 -0.002657961 10 1 -0.000099787 -0.000516458 0.000143574 11 1 0.000759909 0.000621607 0.000261735 12 1 0.000576641 -0.000121783 -0.000136573 13 8 0.010947470 0.038545424 0.099899449 14 1 0.001383548 -0.001118382 -0.005187605 15 1 -0.011198551 -0.038229795 -0.091985720 ------------------------------------------------------------------- Cartesian Forces: Max 0.099899449 RMS 0.022099471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096458515 RMS 0.012567486 Search for a local minimum. Step number 15 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.50D-03 DEPred=-1.83D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 1.39D+00 DXNew= 5.0454D+00 4.1729D+00 Trust test= 8.22D-01 RLast= 1.39D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00495 0.00866 0.01125 0.01824 Eigenvalues --- 0.02557 0.03004 0.05338 0.05769 0.06674 Eigenvalues --- 0.07432 0.07796 0.10278 0.15209 0.15890 Eigenvalues --- 0.16195 0.16480 0.16522 0.16926 0.17564 Eigenvalues --- 0.18338 0.19974 0.25255 0.27758 0.32820 Eigenvalues --- 0.35604 0.35730 0.35895 0.36085 0.36451 Eigenvalues --- 0.37207 0.40860 0.42712 0.47075 0.47543 Eigenvalues --- 0.54400 0.76697 1.076581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08727344D-03 EMin= 8.00398245D-04 Quartic linear search produced a step of 0.01794. Iteration 1 RMS(Cart)= 0.03917186 RMS(Int)= 0.00091897 Iteration 2 RMS(Cart)= 0.00098171 RMS(Int)= 0.00007360 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00007360 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31305 0.00233 -0.00011 0.00389 0.00375 2.31680 R2 2.54380 0.00241 -0.00006 -0.00720 -0.00725 2.53654 R3 2.84339 0.00485 -0.00011 0.00486 0.00475 2.84814 R4 5.74434 -0.00195 0.00296 -0.03885 -0.03592 5.70842 R5 3.94624 -0.00019 -0.00063 -0.09960 -0.10019 3.84604 R6 1.88079 -0.00068 0.00000 -0.00146 -0.00146 1.87933 R7 2.76122 0.00224 0.00002 0.00185 0.00187 2.76309 R8 2.03506 0.00257 -0.00003 0.00238 0.00234 2.03741 R9 2.04509 0.00143 0.00002 0.00099 0.00101 2.04609 R10 2.04853 -0.00245 -0.00003 -0.00463 -0.00467 2.04386 R11 2.04130 -0.00012 -0.00003 -0.00080 -0.00083 2.04047 R12 2.04206 0.00003 -0.00001 -0.00047 -0.00048 2.04158 R13 2.04662 0.00013 0.00001 0.00005 0.00006 2.04668 R14 1.83017 0.00293 -0.00005 -0.00020 -0.00025 1.82992 R15 2.16380 -0.09646 0.00000 0.00000 0.00000 2.16380 A1 2.12010 0.00417 0.00008 0.00103 0.00122 2.12132 A2 2.15613 -0.00715 -0.00010 -0.01409 -0.01442 2.14171 A3 1.32011 -0.00887 -0.00109 -0.01736 -0.01853 1.30158 A4 2.00525 0.00289 -0.00001 0.01260 0.01262 2.01786 A5 1.98128 0.00441 0.00130 0.02730 0.02861 2.00989 A6 1.39372 0.00144 -0.00121 -0.01833 -0.01962 1.37410 A7 1.66464 -0.02222 0.00078 0.01579 0.01645 1.68110 A8 2.11507 -0.00335 0.00018 -0.00217 -0.00199 2.11308 A9 2.09086 0.00393 -0.00011 0.00464 0.00453 2.09539 A10 2.07652 -0.00059 -0.00007 -0.00261 -0.00268 2.07385 A11 1.89053 0.00285 -0.00019 0.00300 0.00280 1.89333 A12 1.86185 0.00076 -0.00078 -0.00469 -0.00547 1.85637 A13 1.95517 0.00096 0.00051 0.00538 0.00590 1.96107 A14 1.90021 -0.00166 -0.00007 -0.00376 -0.00385 1.89636 A15 1.92667 -0.00195 0.00026 -0.00283 -0.00259 1.92407 A16 1.92739 -0.00088 0.00024 0.00264 0.00289 1.93028 A17 1.91911 -0.00072 -0.00013 -0.00145 -0.00158 1.91753 A18 1.89505 0.00133 -0.00005 0.00131 0.00125 1.89630 A19 1.94037 0.00060 0.00004 -0.00420 -0.00416 1.93620 A20 1.91483 -0.00060 0.00011 0.00194 0.00205 1.91688 A21 1.88640 0.00016 0.00000 0.00224 0.00224 1.88864 A22 1.90807 -0.00081 0.00004 0.00022 0.00026 1.90832 A23 2.03307 0.00358 -0.00075 -0.00429 -0.00504 2.02803 D1 2.04242 -0.00112 0.00139 0.01454 0.01597 2.05838 D2 -1.03315 0.00034 0.00286 0.02303 0.02582 -1.00733 D3 0.13932 -0.00110 0.00049 -0.00773 -0.00726 0.13205 D4 -3.03297 0.00199 0.00074 -0.01767 -0.01685 -3.04982 D5 0.06705 0.00164 0.00091 -0.02154 -0.02056 0.04650 D6 0.04796 0.00027 -0.00060 -0.02639 -0.02698 0.02098 D7 -3.13520 -0.00008 -0.00044 -0.03026 -0.03068 3.11730 D8 -1.51299 -0.00471 0.00021 -0.02267 -0.02256 -1.53555 D9 1.58703 -0.00506 0.00037 -0.02654 -0.02626 1.56076 D10 -0.55910 -0.00269 -0.00862 -0.05745 -0.06604 -0.62514 D11 1.48395 -0.00279 -0.00925 -0.06279 -0.07199 1.41197 D12 -2.68829 -0.00281 -0.00914 -0.05941 -0.06852 -2.75681 D13 2.64457 -0.00138 -0.00725 -0.04915 -0.05641 2.58816 D14 -1.59556 -0.00149 -0.00787 -0.05448 -0.06236 -1.65792 D15 0.51538 -0.00151 -0.00777 -0.05111 -0.05889 0.45649 D16 -1.69540 0.00407 -0.00635 -0.02704 -0.03342 -1.72882 D17 0.34765 0.00397 -0.00697 -0.03238 -0.03937 0.30828 D18 2.45860 0.00395 -0.00686 -0.02900 -0.03591 2.42269 D19 1.16212 0.00429 -0.00163 0.04853 0.04658 1.20870 D20 -0.90514 0.00314 -0.00131 0.05510 0.05379 -0.85135 D21 -2.87490 -0.00054 -0.00087 0.04893 0.04839 -2.82651 D22 0.82113 0.00034 -0.00253 -0.02931 -0.03184 0.78930 D23 2.91623 0.00000 -0.00251 -0.02700 -0.02951 2.88672 D24 -1.26726 0.00023 -0.00247 -0.02848 -0.03095 -1.29821 D25 -2.36112 -0.00006 -0.00236 -0.03309 -0.03545 -2.39656 D26 -0.26602 -0.00041 -0.00234 -0.03078 -0.03312 -0.29914 D27 1.83368 -0.00018 -0.00230 -0.03226 -0.03456 1.79912 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.140219 0.001800 NO RMS Displacement 0.039220 0.001200 NO Predicted change in Energy=-5.905768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184866 -0.222671 0.547395 2 8 0 -0.086291 0.960101 0.854655 3 7 0 0.897472 -0.974489 0.292390 4 1 0 0.807540 -1.910620 -0.031023 5 6 0 -1.513986 -0.901695 0.337796 6 1 0 -2.220869 -0.494104 1.042490 7 1 0 -1.834426 -0.642444 -0.663425 8 1 0 -1.449829 -1.975436 0.450699 9 6 0 2.235930 -0.403271 0.434396 10 1 0 2.300861 0.154584 1.356614 11 1 0 2.956204 -1.208459 0.441666 12 1 0 2.458433 0.269603 -0.384593 13 8 0 -1.266755 1.314594 -1.817208 14 1 0 -0.619728 1.819567 -2.331080 15 1 0 -1.101687 1.693654 -0.749424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226000 0.000000 3 N 1.342280 2.242002 0.000000 4 H 2.041717 3.134390 0.994497 0.000000 5 C 1.507171 2.402445 2.412984 2.558015 0.000000 6 H 2.112842 2.589675 3.243065 3.511440 1.078150 7 H 2.088862 2.815794 2.913264 2.998031 1.082745 8 H 2.163716 3.261870 2.556713 2.309107 1.081565 9 C 2.430152 2.725456 1.462164 2.128148 3.784128 10 H 2.641211 2.568913 2.092099 2.901829 4.087392 11 H 3.293825 3.758988 2.077355 2.309377 4.481908 12 H 2.845693 2.913442 2.107764 2.757505 4.204034 13 O 3.020765 2.942451 3.791331 4.230268 3.101146 14 H 3.556045 3.342476 4.122043 4.608866 3.915081 15 H 2.488896 2.035239 3.492993 4.141502 2.843919 6 7 8 9 10 6 H 0.000000 7 H 1.755417 0.000000 8 H 1.771740 1.779341 0.000000 9 C 4.499009 4.222584 4.007092 0.000000 10 H 4.578811 4.670804 4.407420 1.079771 0.000000 11 H 5.260549 4.948913 4.472300 1.080359 1.767623 12 H 4.951331 4.397524 4.583932 1.083056 1.752101 13 O 3.515621 2.341680 4.000152 4.504396 4.913925 14 H 4.392914 3.212174 4.778013 4.554519 4.990099 15 H 3.041349 2.449828 3.876044 4.115605 4.287361 11 12 13 14 15 11 H 0.000000 12 H 1.764978 0.000000 13 O 5.413105 4.125703 0.000000 14 H 5.444663 3.958064 0.968352 0.000000 15 H 5.129077 3.851685 1.145032 1.658244 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158326 0.497375 -0.283300 2 8 0 -0.086953 -0.216148 -1.249633 3 7 0 1.222690 0.272951 0.503132 4 1 0 1.372628 0.806926 1.328611 5 6 0 -0.753281 1.613925 0.156987 6 1 0 -1.184880 2.068710 -0.720111 7 1 0 -1.545288 1.151942 0.732862 8 1 0 -0.236881 2.357711 0.748508 9 6 0 2.154589 -0.807482 0.183518 10 1 0 2.387974 -0.790937 -0.870599 11 1 0 3.056938 -0.667529 0.760888 12 1 0 1.723762 -1.772687 0.419690 13 8 0 -2.335369 -1.035764 0.462346 14 1 0 -2.223765 -1.985533 0.614625 15 1 0 -1.888542 -0.886862 -0.581335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1794638 2.0802142 1.7697549 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.8033120545 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.23D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008341 -0.001847 -0.004828 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.210576752 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001674606 -0.006338875 -0.006824240 2 8 -0.001847459 0.007683762 0.001430843 3 7 0.004588822 0.000293120 0.004245720 4 1 -0.001459600 -0.000379836 0.000765460 5 6 0.001115709 -0.000827655 0.000264166 6 1 -0.002193130 -0.000295000 0.000710641 7 1 -0.000915631 -0.000261168 -0.000597282 8 1 -0.001051685 0.000577640 -0.000240008 9 6 0.000728547 -0.000244856 -0.002478713 10 1 -0.000106853 -0.000496689 0.000182855 11 1 0.000751936 0.000483216 0.000289074 12 1 0.000923345 0.000063180 0.000032472 13 8 0.013139493 0.036837390 0.098146303 14 1 0.001228718 -0.000654490 -0.003659836 15 1 -0.013227606 -0.036439738 -0.092267455 ------------------------------------------------------------------- Cartesian Forces: Max 0.098146303 RMS 0.021811715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095618850 RMS 0.012403992 Search for a local minimum. Step number 16 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -9.53D-04 DEPred=-5.91D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D+00 7.4036D-01 Trust test= 1.61D+00 RLast= 2.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00476 0.00550 0.00939 0.01406 Eigenvalues --- 0.02554 0.03425 0.04129 0.05731 0.06475 Eigenvalues --- 0.07466 0.07780 0.10251 0.15604 0.15818 Eigenvalues --- 0.16054 0.16375 0.16523 0.17071 0.17522 Eigenvalues --- 0.18763 0.21356 0.24271 0.27669 0.33007 Eigenvalues --- 0.35604 0.35783 0.35897 0.36081 0.36546 Eigenvalues --- 0.37727 0.40459 0.43474 0.46322 0.47884 Eigenvalues --- 0.54423 0.72169 1.001511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54562610D-03 EMin= 7.23144722D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10469346 RMS(Int)= 0.01965443 Iteration 2 RMS(Cart)= 0.02163984 RMS(Int)= 0.00105433 Iteration 3 RMS(Cart)= 0.00075298 RMS(Int)= 0.00077614 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00077614 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077614 Iteration 1 RMS(Cart)= 0.00016720 RMS(Int)= 0.00004799 Iteration 2 RMS(Cart)= 0.00001342 RMS(Int)= 0.00004973 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00005001 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31680 0.00227 0.00751 0.01173 0.01849 2.33529 R2 2.53654 0.00396 -0.01451 0.00691 -0.00760 2.52895 R3 2.84814 0.00303 0.00951 0.00605 0.01556 2.86370 R4 5.70842 -0.00207 -0.07184 -0.05104 -0.12383 5.58459 R5 3.84604 0.00044 -0.20039 -0.14244 -0.34172 3.50433 R6 1.87933 0.00024 -0.00292 0.00166 -0.00126 1.87807 R7 2.76309 0.00183 0.00374 0.00234 0.00608 2.76917 R8 2.03741 0.00179 0.00469 0.00449 0.00918 2.04659 R9 2.04609 0.00076 0.00201 0.00086 0.00287 2.04896 R10 2.04386 -0.00066 -0.00933 0.00136 -0.00797 2.03589 R11 2.04047 -0.00011 -0.00165 -0.00055 -0.00221 2.03826 R12 2.04158 0.00014 -0.00095 0.00090 -0.00006 2.04153 R13 2.04668 0.00020 0.00013 0.00118 0.00131 2.04798 R14 1.82992 0.00242 -0.00050 0.00419 0.00369 1.83361 R15 2.16380 -0.09562 0.00000 0.00000 0.00000 2.16380 A1 2.12132 0.00374 0.00244 -0.00228 0.00235 2.12367 A2 2.14171 -0.00465 -0.02883 0.01408 -0.01659 2.12512 A3 1.30158 -0.00916 -0.03706 -0.02019 -0.05838 1.24319 A4 2.01786 0.00083 0.02523 -0.00788 0.01612 2.03399 A5 2.00989 0.00522 0.05722 0.05435 0.11167 2.12156 A6 1.37410 0.00209 -0.03924 0.02780 -0.01210 1.36200 A7 1.68110 -0.02088 0.03291 0.01838 0.04801 1.72911 A8 2.11308 -0.00288 -0.00397 -0.01740 -0.02138 2.09171 A9 2.09539 0.00306 0.00905 0.01170 0.02075 2.11614 A10 2.07385 -0.00019 -0.00535 0.00617 0.00081 2.07466 A11 1.89333 0.00179 0.00560 0.00636 0.01189 1.90522 A12 1.85637 0.00072 -0.01094 0.00445 -0.00646 1.84991 A13 1.96107 0.00093 0.01179 0.00205 0.01379 1.97486 A14 1.89636 -0.00105 -0.00769 0.00038 -0.00728 1.88908 A15 1.92407 -0.00140 -0.00518 -0.00542 -0.01074 1.91333 A16 1.93028 -0.00094 0.00578 -0.00730 -0.00149 1.92879 A17 1.91753 -0.00084 -0.00316 -0.00616 -0.00931 1.90822 A18 1.89630 0.00109 0.00250 0.00682 0.00933 1.90563 A19 1.93620 0.00127 -0.00832 0.00902 0.00069 1.93689 A20 1.91688 -0.00059 0.00410 -0.00515 -0.00102 1.91585 A21 1.88864 -0.00007 0.00447 0.00176 0.00622 1.89486 A22 1.90832 -0.00090 0.00052 -0.00651 -0.00600 1.90233 A23 2.02803 0.00209 -0.01009 -0.02053 -0.03062 1.99741 D1 2.05838 -0.00240 0.03194 0.02802 0.05955 2.11794 D2 -1.00733 -0.00115 0.05163 -0.03658 0.01520 -0.99213 D3 0.13205 -0.00322 -0.01452 -0.02485 -0.04027 0.09178 D4 -3.04982 0.00214 -0.03370 -0.07321 -0.10601 3.12736 D5 0.04650 0.00196 -0.04111 -0.06072 -0.10097 -0.05447 D6 0.02098 0.00074 -0.05396 -0.01204 -0.06518 -0.04420 D7 3.11730 0.00057 -0.06136 0.00045 -0.06014 3.05716 D8 -1.53555 -0.00463 -0.04512 -0.06750 -0.11427 -1.64982 D9 1.56076 -0.00480 -0.05252 -0.05501 -0.10923 1.45154 D10 -0.62514 -0.00293 -0.13207 0.04106 -0.09132 -0.71646 D11 1.41197 -0.00288 -0.14397 0.04700 -0.09734 1.31463 D12 -2.75681 -0.00301 -0.13704 0.04215 -0.09530 -2.85211 D13 2.58816 -0.00189 -0.11281 -0.02014 -0.13304 2.45512 D14 -1.65792 -0.00184 -0.12471 -0.01421 -0.13906 -1.79698 D15 0.45649 -0.00198 -0.11778 -0.01906 -0.13702 0.31947 D16 -1.72882 0.00479 -0.06684 0.05239 -0.01390 -1.74272 D17 0.30828 0.00484 -0.07874 0.05832 -0.01992 0.28837 D18 2.42269 0.00471 -0.07181 0.05347 -0.01788 2.40481 D19 1.20870 0.00233 0.09315 0.07779 0.16903 1.37773 D20 -0.85135 0.00204 0.10758 0.09149 0.20027 -0.65108 D21 -2.82651 0.00032 0.09678 0.08922 0.18672 -2.63978 D22 0.78930 0.00035 -0.06367 -0.02208 -0.08576 0.70353 D23 2.88672 -0.00019 -0.05903 -0.02787 -0.08693 2.79979 D24 -1.29821 0.00018 -0.06190 -0.02601 -0.08793 -1.38614 D25 -2.39656 0.00011 -0.07089 -0.01048 -0.08135 -2.47791 D26 -0.29914 -0.00043 -0.06625 -0.01627 -0.08251 -0.38165 D27 1.79912 -0.00006 -0.06912 -0.01441 -0.08351 1.71560 Item Value Threshold Converged? Maximum Force 0.006329 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.296586 0.001800 NO RMS Displacement 0.107016 0.001200 NO Predicted change in Energy=-2.065236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183853 -0.224486 0.504963 2 8 0 -0.105697 0.973087 0.799699 3 7 0 0.908231 -0.978514 0.332527 4 1 0 0.813624 -1.941942 0.107689 5 6 0 -1.519027 -0.905281 0.280738 6 1 0 -2.224277 -0.558880 1.026079 7 1 0 -1.863647 -0.573835 -0.692406 8 1 0 -1.457052 -1.980354 0.313232 9 6 0 2.252183 -0.400955 0.419470 10 1 0 2.284098 0.308565 1.231226 11 1 0 2.967375 -1.191082 0.596422 12 1 0 2.513834 0.112656 -0.498271 13 8 0 -1.323634 1.374665 -1.703438 14 1 0 -0.663707 1.775183 -2.291296 15 1 0 -1.020446 1.690087 -0.645287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235783 0.000000 3 N 1.338260 2.248343 0.000000 4 H 2.025449 3.133915 0.993829 0.000000 5 C 1.515404 2.407299 2.428915 2.558491 0.000000 6 H 2.132301 2.624224 3.235694 3.461957 1.083007 7 H 2.092235 2.776641 2.982879 3.111214 1.084264 8 H 2.177354 3.284148 2.568778 2.280284 1.077349 9 C 2.443915 2.755388 1.465380 2.131033 3.807311 10 H 2.627239 2.517721 2.087400 2.913659 4.103731 11 H 3.297410 3.764136 2.086839 2.332658 4.506567 12 H 2.897871 3.047459 2.111596 2.734826 4.231668 13 O 2.955237 2.812532 3.829338 4.341421 3.028744 14 H 3.471024 3.241757 4.115615 4.664188 3.812062 15 H 2.385069 1.854411 3.434727 4.137925 2.800364 6 7 8 9 10 6 H 0.000000 7 H 1.755981 0.000000 8 H 1.765609 1.776211 0.000000 9 C 4.520133 4.266874 4.032891 0.000000 10 H 4.595649 4.656477 4.480856 1.078603 0.000000 11 H 5.247622 5.037941 4.503188 1.080330 1.766008 12 H 5.022380 4.435234 4.561487 1.083746 1.755653 13 O 3.464105 2.260631 3.916748 4.521729 4.771221 14 H 4.346057 3.084508 4.638645 4.537206 4.821688 15 H 3.049677 2.416309 3.818576 4.026942 4.043502 11 12 13 14 15 11 H 0.000000 12 H 1.761757 0.000000 13 O 5.503197 4.215596 0.000000 14 H 5.506578 4.009451 0.970307 0.000000 15 H 5.074021 3.873117 1.145032 1.686372 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136269 0.462219 -0.280132 2 8 0 -0.149539 -0.329893 -1.184584 3 7 0 1.266935 0.344361 0.426015 4 1 0 1.475495 1.003997 1.139513 5 6 0 -0.793219 1.592474 0.113596 6 1 0 -1.214316 2.034407 -0.780986 7 1 0 -1.598401 1.134518 0.677146 8 1 0 -0.308128 2.355010 0.700031 9 6 0 2.189080 -0.772565 0.203603 10 1 0 2.263159 -0.969220 -0.854330 11 1 0 3.161673 -0.513505 0.596111 12 1 0 1.837046 -1.670581 0.697713 13 8 0 -2.318767 -0.998799 0.475944 14 1 0 -2.164409 -1.894442 0.815784 15 1 0 -1.766992 -0.953945 -0.526369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750299 2.0827224 1.7602699 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.4351432198 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 0.031014 -0.008139 -0.006397 Ang= 3.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.212581613 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005601405 0.001146078 0.005788738 2 8 -0.000414720 -0.000098769 -0.005164472 3 7 0.002828003 -0.000609572 0.000404700 4 1 0.000289372 -0.001312534 -0.001242659 5 6 0.001485956 0.002441183 -0.000385680 6 1 0.001641077 0.000283781 -0.000846535 7 1 0.000050556 0.000093577 0.000899097 8 1 0.000752497 -0.002532517 -0.000100105 9 6 -0.000927918 0.000081485 -0.000431890 10 1 -0.000155706 0.000090036 0.000259883 11 1 -0.000241160 -0.000330006 0.000402363 12 1 0.000153055 0.000092767 0.000252597 13 8 0.024040069 0.030394015 0.089550865 14 1 -0.000254868 -0.000308607 0.000824190 15 1 -0.023644807 -0.029430920 -0.090211092 ------------------------------------------------------------------- Cartesian Forces: Max 0.090211092 RMS 0.020662013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092324222 RMS 0.012010020 Search for a local minimum. Step number 17 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.00D-03 DEPred=-2.07D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 5.0454D+00 1.9998D+00 Trust test= 9.71D-01 RLast= 6.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00478 0.00691 0.00942 0.01381 Eigenvalues --- 0.02463 0.03402 0.03703 0.05623 0.06481 Eigenvalues --- 0.07467 0.07762 0.10257 0.15591 0.15842 Eigenvalues --- 0.15993 0.16311 0.16555 0.17044 0.17481 Eigenvalues --- 0.18739 0.21517 0.24121 0.27668 0.33211 Eigenvalues --- 0.35605 0.35785 0.35896 0.36084 0.36554 Eigenvalues --- 0.37933 0.42126 0.43984 0.46001 0.48148 Eigenvalues --- 0.54443 0.73319 1.012411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30109370D-03 EMin= 5.91109373D-04 Quartic linear search produced a step of 0.22271. Iteration 1 RMS(Cart)= 0.10781232 RMS(Int)= 0.01033047 Iteration 2 RMS(Cart)= 0.01179112 RMS(Int)= 0.00081727 Iteration 3 RMS(Cart)= 0.00011168 RMS(Int)= 0.00081177 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00081177 Iteration 1 RMS(Cart)= 0.00016675 RMS(Int)= 0.00005022 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00005227 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00005266 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33529 -0.00634 0.00412 0.00113 0.00467 2.33996 R2 2.52895 0.00275 -0.00169 0.00071 -0.00098 2.52796 R3 2.86370 -0.00353 0.00346 -0.00517 -0.00171 2.86199 R4 5.58459 -0.00101 -0.02758 0.09972 0.07113 5.65571 R5 3.50433 0.00187 -0.07610 -0.09427 -0.16920 3.33513 R6 1.87807 0.00153 -0.00028 0.00119 0.00091 1.87897 R7 2.76917 -0.00107 0.00135 -0.00047 0.00089 2.77005 R8 2.04659 -0.00156 0.00204 -0.00067 0.00137 2.04796 R9 2.04896 -0.00079 0.00064 0.00048 0.00112 2.05008 R10 2.03589 0.00257 -0.00177 0.00129 -0.00049 2.03541 R11 2.03826 0.00025 -0.00049 -0.00051 -0.00100 2.03726 R12 2.04153 0.00015 -0.00001 0.00021 0.00019 2.04172 R13 2.04798 -0.00013 0.00029 0.00043 0.00072 2.04871 R14 1.83361 -0.00080 0.00082 0.00019 0.00101 1.83463 R15 2.16380 -0.09232 0.00000 0.00000 0.00000 2.16380 A1 2.12367 0.00328 0.00052 -0.00410 -0.00061 2.12306 A2 2.12512 -0.00202 -0.00369 -0.00511 -0.01124 2.11389 A3 1.24319 -0.01005 -0.01300 -0.04950 -0.06268 1.18052 A4 2.03399 -0.00133 0.00359 0.00877 0.01163 2.04561 A5 2.12156 0.00493 0.02487 0.07377 0.09837 2.21993 A6 1.36200 0.00294 -0.00270 -0.02803 -0.03022 1.33178 A7 1.72911 -0.01876 0.01069 0.03628 0.04417 1.77327 A8 2.09171 0.00086 -0.00476 -0.00223 -0.00700 2.08470 A9 2.11614 -0.00090 0.00462 0.00401 0.00862 2.12476 A10 2.07466 0.00005 0.00018 -0.00205 -0.00188 2.07278 A11 1.90522 -0.00136 0.00265 -0.00387 -0.00133 1.90389 A12 1.84991 0.00027 -0.00144 -0.01637 -0.01783 1.83209 A13 1.97486 -0.00047 0.00307 0.01217 0.01522 1.99008 A14 1.88908 0.00024 -0.00162 -0.00843 -0.01019 1.87889 A15 1.91333 0.00100 -0.00239 0.00615 0.00366 1.91700 A16 1.92879 0.00030 -0.00033 0.00873 0.00847 1.93727 A17 1.90822 -0.00034 -0.00207 -0.00864 -0.01071 1.89751 A18 1.90563 -0.00062 0.00208 0.00078 0.00285 1.90848 A19 1.93689 0.00063 0.00015 0.00447 0.00463 1.94152 A20 1.91585 0.00012 -0.00023 -0.00032 -0.00055 1.91530 A21 1.89486 -0.00004 0.00139 0.00310 0.00450 1.89936 A22 1.90233 0.00025 -0.00134 0.00061 -0.00074 1.90159 A23 1.99741 -0.00071 -0.00682 -0.03414 -0.04096 1.95645 D1 2.11794 -0.00426 0.01326 0.05204 0.06531 2.18325 D2 -0.99213 -0.00121 0.00339 0.06910 0.07280 -0.91933 D3 0.09178 -0.00457 -0.00897 -0.00938 -0.01951 0.07227 D4 3.12736 0.00429 -0.02361 0.01354 -0.00918 3.11818 D5 -0.05447 0.00443 -0.02249 0.00532 -0.01628 -0.07075 D6 -0.04420 0.00137 -0.01452 -0.00290 -0.01678 -0.06097 D7 3.05716 0.00152 -0.01339 -0.01113 -0.02388 3.03329 D8 -1.64982 -0.00413 -0.02545 -0.01090 -0.03789 -1.68771 D9 1.45154 -0.00399 -0.02433 -0.01913 -0.04499 1.40655 D10 -0.71646 -0.00416 -0.02034 -0.19303 -0.21371 -0.93017 D11 1.31463 -0.00442 -0.02168 -0.21345 -0.23540 1.07923 D12 -2.85211 -0.00414 -0.02123 -0.20642 -0.22802 -3.08013 D13 2.45512 -0.00134 -0.02963 -0.17659 -0.20635 2.24877 D14 -1.79698 -0.00160 -0.03097 -0.19701 -0.22804 -2.02502 D15 0.31947 -0.00132 -0.03052 -0.18998 -0.22065 0.09881 D16 -1.74272 0.00545 -0.00310 -0.10646 -0.10913 -1.85185 D17 0.28837 0.00520 -0.00444 -0.12688 -0.13082 0.15755 D18 2.40481 0.00547 -0.00398 -0.11985 -0.12343 2.28138 D19 1.37773 -0.00116 0.03764 0.00889 0.04410 1.42183 D20 -0.65108 0.00056 0.04460 0.04494 0.09066 -0.56042 D21 -2.63978 0.00023 0.04159 0.04782 0.09073 -2.54906 D22 0.70353 0.00003 -0.01910 -0.08578 -0.10488 0.59866 D23 2.79979 -0.00040 -0.01936 -0.09092 -0.11029 2.68950 D24 -1.38614 -0.00009 -0.01958 -0.08686 -0.10643 -1.49257 D25 -2.47791 0.00020 -0.01812 -0.09393 -0.11205 -2.58996 D26 -0.38165 -0.00024 -0.01838 -0.09908 -0.11746 -0.49911 D27 1.71560 0.00007 -0.01860 -0.09501 -0.11360 1.60200 Item Value Threshold Converged? Maximum Force 0.004173 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.387280 0.001800 NO RMS Displacement 0.114504 0.001200 NO Predicted change in Energy=-1.223051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165963 -0.227486 0.476204 2 8 0 -0.090062 0.985469 0.713371 3 7 0 0.926982 -0.991432 0.369395 4 1 0 0.827441 -1.965804 0.198100 5 6 0 -1.504382 -0.897569 0.245263 6 1 0 -2.162237 -0.670800 1.076093 7 1 0 -1.910772 -0.415079 -0.637326 8 1 0 -1.442940 -1.964147 0.108293 9 6 0 2.275817 -0.421885 0.439942 10 1 0 2.266363 0.405352 1.131197 11 1 0 2.966046 -1.178017 0.785169 12 1 0 2.602122 -0.063669 -0.529873 13 8 0 -1.429094 1.433433 -1.669290 14 1 0 -0.773481 1.782528 -2.294462 15 1 0 -1.007836 1.668020 -0.630729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238253 0.000000 3 N 1.337741 2.249630 0.000000 4 H 2.021372 3.133262 0.994310 0.000000 5 C 1.514500 2.401096 2.436340 2.565298 0.000000 6 H 2.131080 2.677444 3.185201 3.374327 1.083732 7 H 2.078341 2.664753 3.065701 3.255841 1.084857 8 H 2.186783 3.301005 2.575050 2.272158 1.077091 9 C 2.449774 2.766367 1.465849 2.130720 3.814981 10 H 2.597251 2.462489 2.079732 2.926354 4.086686 11 H 3.287620 3.745080 2.089369 2.353484 4.511638 12 H 2.949801 3.145505 2.115543 2.701399 4.261409 13 O 2.992875 2.769612 3.948076 4.487083 3.017409 14 H 3.476468 3.185816 4.205064 4.777637 3.763953 15 H 2.350956 1.764877 3.437507 4.154501 2.756115 6 7 8 9 10 6 H 0.000000 7 H 1.750552 0.000000 8 H 1.768268 1.781692 0.000000 9 C 4.490319 4.322971 4.039519 0.000000 10 H 4.557811 4.609690 4.518826 1.078074 0.000000 11 H 5.161510 5.137015 4.529384 1.080433 1.765318 12 H 5.064272 4.527831 4.514599 1.084129 1.758371 13 O 3.535877 2.171166 3.834520 4.649454 4.749324 14 H 4.394099 2.978088 4.500998 4.651303 4.782511 15 H 3.117044 2.270383 3.732038 4.036881 3.926716 11 12 13 14 15 11 H 0.000000 12 H 1.761689 0.000000 13 O 5.671093 4.448627 0.000000 14 H 5.677413 4.232838 0.970842 0.000000 15 H 5.088854 4.005086 1.145032 1.684055 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152620 0.433481 -0.277022 2 8 0 -0.180274 -0.430435 -1.099275 3 7 0 1.318961 0.369398 0.374969 4 1 0 1.562251 1.091611 1.013617 5 6 0 -0.771272 1.582855 0.068050 6 1 0 -1.074201 2.080602 -0.845710 7 1 0 -1.652052 1.115733 0.495763 8 1 0 -0.344476 2.298942 0.750097 9 6 0 2.228210 -0.769698 0.218636 10 1 0 2.161429 -1.129043 -0.795590 11 1 0 3.239501 -0.451731 0.427258 12 1 0 1.966496 -1.576674 0.893639 13 8 0 -2.412274 -0.917778 0.466428 14 1 0 -2.261895 -1.770231 0.906024 15 1 0 -1.746741 -0.939129 -0.465080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6232639 2.0177103 1.7027779 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.1692394390 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 0.024451 -0.001143 0.007341 Ang= 2.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321149. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.213860555 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002983172 0.000686138 0.003748077 2 8 -0.000018641 -0.000383567 -0.004440619 3 7 0.001087766 -0.001224153 -0.000082676 4 1 0.000637771 -0.001233829 -0.001254090 5 6 0.000583170 0.004862870 0.000585975 6 1 0.001314161 -0.000246016 -0.000109116 7 1 0.000202668 -0.002524480 -0.000088988 8 1 0.001230003 -0.001943545 -0.000340492 9 6 -0.000989430 0.000074941 0.001078626 10 1 0.000127054 0.000352762 -0.000012406 11 1 -0.000186254 -0.000344498 0.000455089 12 1 -0.000478337 -0.000027076 0.000230073 13 8 0.034151793 0.024162197 0.085049189 14 1 -0.001053403 -0.000904298 0.000395918 15 1 -0.033625150 -0.021307448 -0.085214560 ------------------------------------------------------------------- Cartesian Forces: Max 0.085214560 RMS 0.019956703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087794481 RMS 0.011505016 Search for a local minimum. Step number 18 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.28D-03 DEPred=-1.22D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-01 DXNew= 5.0454D+00 2.1224D+00 Trust test= 1.05D+00 RLast= 7.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00449 0.00662 0.00937 0.01320 Eigenvalues --- 0.02147 0.02861 0.03836 0.05528 0.07161 Eigenvalues --- 0.07450 0.07912 0.09846 0.15318 0.15787 Eigenvalues --- 0.15862 0.16218 0.16637 0.17148 0.17338 Eigenvalues --- 0.19326 0.20406 0.24202 0.28071 0.32432 Eigenvalues --- 0.35606 0.35747 0.35893 0.36086 0.36543 Eigenvalues --- 0.36986 0.39988 0.43863 0.46313 0.47936 Eigenvalues --- 0.54191 0.72104 1.003431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07554996D-03 EMin= 8.77319806D-04 Quartic linear search produced a step of 0.61785. Iteration 1 RMS(Cart)= 0.13355401 RMS(Int)= 0.01281406 Iteration 2 RMS(Cart)= 0.01372581 RMS(Int)= 0.00282806 Iteration 3 RMS(Cart)= 0.00017895 RMS(Int)= 0.00282533 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00282533 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00282533 Iteration 1 RMS(Cart)= 0.00077281 RMS(Int)= 0.00025783 Iteration 2 RMS(Cart)= 0.00009353 RMS(Int)= 0.00027116 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00027448 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00027490 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00027496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33996 -0.00563 0.00288 0.00289 0.00454 2.34449 R2 2.52796 0.00150 -0.00061 0.00426 0.00366 2.53162 R3 2.86199 -0.00302 -0.00105 -0.00528 -0.00633 2.85566 R4 5.65571 -0.00158 0.04394 0.13233 0.17096 5.82667 R5 3.33513 0.00366 -0.10454 -0.12175 -0.22014 3.11499 R6 1.87897 0.00136 0.00056 0.00316 0.00372 1.88269 R7 2.77005 -0.00130 0.00055 -0.00041 0.00014 2.77020 R8 2.04796 -0.00093 0.00085 0.00001 0.00086 2.04881 R9 2.05008 -0.00113 0.00069 -0.00087 -0.00018 2.04990 R10 2.03541 0.00204 -0.00030 0.00429 0.00399 2.03940 R11 2.03726 0.00026 -0.00062 0.00035 -0.00026 2.03700 R12 2.04172 0.00027 0.00012 0.00097 0.00109 2.04281 R13 2.04871 -0.00036 0.00045 -0.00067 -0.00023 2.04848 R14 1.83463 -0.00129 0.00063 0.00101 0.00163 1.83626 R15 2.16380 -0.08779 0.00000 0.00000 0.00000 2.16380 A1 2.12306 0.00544 -0.00038 -0.00875 0.00332 2.12638 A2 2.11389 -0.00253 -0.00694 0.00109 -0.01380 2.10008 A3 1.18052 -0.01161 -0.03872 -0.05975 -0.10029 1.08023 A4 2.04561 -0.00298 0.00718 0.00852 0.01097 2.05659 A5 2.21993 0.00478 0.06078 0.10085 0.16079 2.38072 A6 1.33178 0.00498 -0.01867 -0.00321 -0.02002 1.31176 A7 1.77327 -0.01750 0.02729 0.03481 0.05309 1.82636 A8 2.08470 0.00153 -0.00433 -0.01030 -0.01466 2.07004 A9 2.12476 -0.00164 0.00533 0.01118 0.01647 2.14123 A10 2.07278 0.00013 -0.00116 -0.00134 -0.00254 2.07024 A11 1.90389 -0.00083 -0.00082 0.00230 0.00142 1.90531 A12 1.83209 0.00240 -0.01101 0.01507 0.00404 1.83613 A13 1.99008 -0.00208 0.00941 -0.01478 -0.00538 1.98470 A14 1.87889 0.00046 -0.00629 -0.00382 -0.01020 1.86870 A15 1.91700 0.00098 0.00226 0.00183 0.00405 1.92104 A16 1.93727 -0.00079 0.00524 0.00027 0.00555 1.94282 A17 1.89751 0.00036 -0.00662 -0.00951 -0.01612 1.88139 A18 1.90848 -0.00049 0.00176 0.00469 0.00642 1.91490 A19 1.94152 -0.00043 0.00286 0.00194 0.00478 1.94630 A20 1.91530 0.00005 -0.00034 -0.00424 -0.00459 1.91071 A21 1.89936 -0.00006 0.00278 0.00557 0.00837 1.90774 A22 1.90159 0.00056 -0.00045 0.00143 0.00093 1.90252 A23 1.95645 0.00029 -0.02531 -0.02597 -0.05127 1.90518 D1 2.18325 -0.00285 0.04035 0.06476 0.10526 2.28850 D2 -0.91933 -0.00046 0.04498 0.03785 0.08454 -0.83478 D3 0.07227 -0.00241 -0.01205 -0.02699 -0.04236 0.02991 D4 3.11818 0.00458 -0.00567 0.01134 0.00902 3.12719 D5 -0.07075 0.00495 -0.01006 -0.00013 -0.00678 -0.07753 D6 -0.06097 0.00227 -0.01037 0.03710 0.02871 -0.03227 D7 3.03329 0.00264 -0.01475 0.02563 0.01291 3.04619 D8 -1.68771 -0.00488 -0.02341 -0.02142 -0.05023 -1.73794 D9 1.40655 -0.00451 -0.02780 -0.03289 -0.06603 1.34052 D10 -0.93017 -0.00438 -0.13204 -0.00818 -0.14137 -1.07154 D11 1.07923 -0.00301 -0.14544 -0.00389 -0.15043 0.92880 D12 -3.08013 -0.00356 -0.14088 -0.00189 -0.14392 3.05913 D13 2.24877 -0.00228 -0.12749 -0.03357 -0.16113 2.08764 D14 -2.02502 -0.00090 -0.14089 -0.02928 -0.17019 -2.19521 D15 0.09881 -0.00145 -0.13633 -0.02728 -0.16369 -0.06487 D16 -1.85185 0.00520 -0.06742 0.07907 0.01282 -1.83903 D17 0.15755 0.00657 -0.08083 0.08336 0.00377 0.16132 D18 2.28138 0.00602 -0.07626 0.08536 0.01027 2.29165 D19 1.42183 -0.00041 0.02724 0.06600 0.08753 1.50935 D20 -0.56042 0.00083 0.05601 0.12765 0.18780 -0.37263 D21 -2.54906 0.00064 0.05606 0.11217 0.16980 -2.37925 D22 0.59866 -0.00035 -0.06480 -0.06530 -0.13009 0.46857 D23 2.68950 -0.00035 -0.06814 -0.07336 -0.14149 2.54802 D24 -1.49257 -0.00025 -0.06576 -0.06727 -0.13297 -1.62554 D25 -2.58996 0.00006 -0.06923 -0.07693 -0.14621 -2.73616 D26 -0.49911 0.00005 -0.07257 -0.08499 -0.15761 -0.65672 D27 1.60200 0.00016 -0.07019 -0.07890 -0.14909 1.45291 Item Value Threshold Converged? Maximum Force 0.004549 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.459144 0.001800 NO RMS Displacement 0.136785 0.001200 NO Predicted change in Energy=-2.180831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134721 -0.230786 0.413397 2 8 0 -0.062104 0.996893 0.576952 3 7 0 0.956665 -1.007589 0.399772 4 1 0 0.841683 -1.989587 0.277187 5 6 0 -1.475445 -0.893863 0.198078 6 1 0 -2.099077 -0.726954 1.069101 7 1 0 -1.929865 -0.355475 -0.626754 8 1 0 -1.408419 -1.950209 -0.012441 9 6 0 2.315895 -0.464507 0.480336 10 1 0 2.264287 0.476219 1.004086 11 1 0 2.949713 -1.147714 1.028138 12 1 0 2.738714 -0.303512 -0.504742 13 8 0 -1.603839 1.591485 -1.593594 14 1 0 -0.987779 1.851064 -2.298790 15 1 0 -0.987704 1.633449 -0.629378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.240653 0.000000 3 N 1.339675 2.255489 0.000000 4 H 2.016259 3.134606 0.996278 0.000000 5 C 1.511151 2.390824 2.443107 2.564362 0.000000 6 H 2.129514 2.713507 3.140751 3.296883 1.084185 7 H 2.078462 2.601218 3.132261 3.341992 1.084761 8 H 2.181756 3.293229 2.579161 2.269007 1.079202 9 C 2.462646 2.792831 1.465925 2.130831 3.826000 10 H 2.569826 2.421908 2.068032 2.938092 4.063542 11 H 3.276034 3.724775 2.094450 2.390914 4.509487 12 H 3.017432 3.271956 2.118861 2.655747 4.312959 13 O 3.083341 2.727958 4.157508 4.722762 3.066518 14 H 3.523885 3.139486 4.385772 4.973248 3.742565 15 H 2.300072 1.648384 3.437266 4.158715 2.703680 6 7 8 9 10 6 H 0.000000 7 H 1.744291 0.000000 8 H 1.772877 1.786747 0.000000 9 C 4.461782 4.389079 4.039883 0.000000 10 H 4.526676 4.576271 4.517704 1.077934 0.000000 11 H 5.066459 5.213117 4.551936 1.081011 1.762823 12 H 5.104950 4.670462 4.489174 1.084008 1.763412 13 O 3.565160 2.198119 3.883534 4.888006 4.791050 14 H 4.384501 2.924388 4.455783 4.898946 4.834783 15 H 3.113115 2.200794 3.660631 4.067757 3.818747 11 12 13 14 15 11 H 0.000000 12 H 1.762645 0.000000 13 O 5.925498 4.861520 0.000000 14 H 5.963637 4.663427 0.971705 0.000000 15 H 5.097596 4.201612 1.145032 1.683536 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177702 0.387756 -0.250294 2 8 0 -0.232608 -0.555667 -0.943704 3 7 0 1.396629 0.378362 0.305458 4 1 0 1.681787 1.167122 0.843149 5 6 0 -0.707848 1.583960 0.011379 6 1 0 -0.948693 2.061621 -0.931642 7 1 0 -1.631400 1.173424 0.405357 8 1 0 -0.276659 2.302800 0.691101 9 6 0 2.296941 -0.775321 0.219497 10 1 0 2.050188 -1.319646 -0.677590 11 1 0 3.321511 -0.435038 0.164284 12 1 0 2.187920 -1.429440 1.077003 13 8 0 -2.587221 -0.805996 0.410879 14 1 0 -2.473214 -1.560612 1.012351 15 1 0 -1.729977 -0.893835 -0.343120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0257583 1.9038412 1.5947889 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.0292457180 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 0.032354 -0.001577 0.014656 Ang= 4.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.215899330 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348387 0.000843385 0.005575622 2 8 0.003204928 -0.001351024 -0.004607899 3 7 -0.003787061 -0.002867621 -0.002052675 4 1 0.001505823 -0.000203743 -0.000426315 5 6 0.000510566 0.002240766 -0.001485120 6 1 0.001622586 -0.000690785 0.000405995 7 1 0.000043983 -0.002287364 -0.000866386 8 1 0.000160613 -0.000306860 -0.000063979 9 6 -0.001754854 0.001481954 0.002973001 10 1 0.000828600 0.000781544 -0.000760813 11 1 -0.000554894 -0.000490055 0.000225020 12 1 -0.001021532 0.000042201 0.000107282 13 8 0.049419963 0.005163001 0.073930267 14 1 -0.001912809 -0.000799804 0.000510186 15 1 -0.049614301 -0.001555595 -0.073464185 ------------------------------------------------------------------- Cartesian Forces: Max 0.073930267 RMS 0.018815449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077170621 RMS 0.010313705 Search for a local minimum. Step number 19 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.04D-03 DEPred=-2.18D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-01 DXNew= 5.0454D+00 2.0982D+00 Trust test= 9.35D-01 RLast= 6.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00489 0.00758 0.00924 0.01342 Eigenvalues --- 0.01686 0.02581 0.03685 0.05545 0.06934 Eigenvalues --- 0.07407 0.07939 0.10146 0.14383 0.15705 Eigenvalues --- 0.15852 0.16195 0.16561 0.17115 0.17415 Eigenvalues --- 0.19069 0.20816 0.24400 0.27002 0.31920 Eigenvalues --- 0.35609 0.35735 0.35889 0.36070 0.36576 Eigenvalues --- 0.36790 0.39831 0.44014 0.47261 0.53001 Eigenvalues --- 0.54380 0.71311 0.992831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08119661D-03 EMin= 1.27822286D-03 Quartic linear search produced a step of 0.14425. Iteration 1 RMS(Cart)= 0.05687616 RMS(Int)= 0.00153109 Iteration 2 RMS(Cart)= 0.00146895 RMS(Int)= 0.00076914 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00076914 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00076914 Iteration 1 RMS(Cart)= 0.00023208 RMS(Int)= 0.00007923 Iteration 2 RMS(Cart)= 0.00003038 RMS(Int)= 0.00008361 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00008479 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00008495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34449 -0.00209 0.00065 0.00180 0.00224 2.34674 R2 2.53162 -0.00317 0.00053 0.00038 0.00091 2.53253 R3 2.85566 -0.00133 -0.00091 -0.00303 -0.00394 2.85172 R4 5.82667 -0.00810 0.02466 0.10242 0.12543 5.95210 R5 3.11499 0.01124 -0.03176 0.04865 0.01878 3.13377 R6 1.88269 0.00008 0.00054 0.00123 0.00177 1.88446 R7 2.77020 -0.00151 0.00002 0.00050 0.00052 2.77071 R8 2.04881 -0.00071 0.00012 -0.00163 -0.00151 2.04731 R9 2.04990 -0.00049 -0.00003 -0.00020 -0.00022 2.04968 R10 2.03940 0.00032 0.00058 0.00209 0.00266 2.04206 R11 2.03700 0.00027 -0.00004 0.00055 0.00051 2.03752 R12 2.04281 0.00010 0.00016 0.00108 0.00124 2.04405 R13 2.04848 -0.00049 -0.00003 -0.00157 -0.00161 2.04687 R14 1.83626 -0.00180 0.00024 -0.00196 -0.00172 1.83453 R15 2.16380 -0.07717 0.00000 0.00000 0.00000 2.16380 A1 2.12638 0.00830 0.00048 -0.00928 -0.00534 2.12104 A2 2.10008 -0.00382 -0.00199 0.01527 0.01088 2.11096 A3 1.08023 -0.01307 -0.01447 -0.01260 -0.02731 1.05292 A4 2.05659 -0.00453 0.00158 -0.00615 -0.00569 2.05090 A5 2.38072 0.00348 0.02319 0.03619 0.05923 2.43995 A6 1.31176 0.00630 -0.00289 -0.01027 -0.01199 1.29977 A7 1.82636 -0.01022 0.00766 0.00534 0.01069 1.83705 A8 2.07004 0.00355 -0.00212 0.00866 0.00649 2.07653 A9 2.14123 -0.00428 0.00238 -0.00950 -0.00718 2.13405 A10 2.07024 0.00076 -0.00037 0.00196 0.00154 2.07177 A11 1.90531 -0.00152 0.00021 -0.00450 -0.00432 1.90099 A12 1.83613 0.00229 0.00058 0.01342 0.01401 1.85014 A13 1.98470 -0.00067 -0.00078 -0.00331 -0.00410 1.98060 A14 1.86870 0.00086 -0.00147 0.00556 0.00408 1.87277 A15 1.92104 0.00038 0.00058 -0.00422 -0.00367 1.91737 A16 1.94282 -0.00123 0.00080 -0.00579 -0.00498 1.93783 A17 1.88139 0.00181 -0.00233 0.00548 0.00315 1.88454 A18 1.91490 -0.00096 0.00093 0.00189 0.00281 1.91772 A19 1.94630 -0.00143 0.00069 -0.00329 -0.00260 1.94370 A20 1.91071 0.00021 -0.00066 0.00005 -0.00062 1.91010 A21 1.90774 -0.00055 0.00121 -0.00615 -0.00494 1.90280 A22 1.90252 0.00094 0.00013 0.00201 0.00214 1.90466 A23 1.90518 0.00135 -0.00740 0.01256 0.00516 1.91034 D1 2.28850 -0.00034 0.01518 0.04975 0.06490 2.35341 D2 -0.83478 0.00269 0.01220 0.06046 0.07314 -0.76165 D3 0.02991 0.00179 -0.00611 0.00956 0.00253 0.03244 D4 3.12719 0.00483 0.00130 0.02162 0.02376 -3.13223 D5 -0.07753 0.00539 -0.00098 0.04266 0.04255 -0.03498 D6 -0.03227 0.00188 0.00414 0.01138 0.01597 -0.01630 D7 3.04619 0.00244 0.00186 0.03242 0.03476 3.08095 D8 -1.73794 -0.00543 -0.00725 0.01033 0.00175 -1.73619 D9 1.34052 -0.00487 -0.00953 0.03137 0.02054 1.36106 D10 -1.07154 -0.00465 -0.02039 0.00193 -0.01889 -1.09043 D11 0.92880 -0.00319 -0.02170 0.01308 -0.00904 0.91976 D12 3.05913 -0.00353 -0.02076 0.01314 -0.00806 3.05107 D13 2.08764 -0.00188 -0.02324 0.01226 -0.01097 2.07667 D14 -2.19521 -0.00041 -0.02455 0.02341 -0.00113 -2.19633 D15 -0.06487 -0.00076 -0.02361 0.02348 -0.00014 -0.06501 D16 -1.83903 0.00443 0.00185 0.04767 0.04995 -1.78907 D17 0.16132 0.00590 0.00054 0.05882 0.05979 0.22111 D18 2.29165 0.00555 0.00148 0.05888 0.06078 2.35243 D19 1.50935 0.00020 0.01263 -0.03295 -0.02151 1.48785 D20 -0.37263 0.00096 0.02709 0.00048 0.02855 -0.34408 D21 -2.37925 0.00038 0.02449 0.01299 0.03769 -2.34157 D22 0.46857 -0.00091 -0.01877 -0.01355 -0.03230 0.43627 D23 2.54802 -0.00013 -0.02041 -0.00918 -0.02957 2.51845 D24 -1.62554 -0.00053 -0.01918 -0.00752 -0.02669 -1.65223 D25 -2.73616 -0.00025 -0.02109 0.00772 -0.01339 -2.74955 D26 -0.65672 0.00052 -0.02274 0.01209 -0.01065 -0.66737 D27 1.45291 0.00013 -0.02151 0.01375 -0.00777 1.44514 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.232582 0.001800 NO RMS Displacement 0.057229 0.001200 NO Predicted change in Energy=-7.837024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111097 -0.232200 0.386970 2 8 0 -0.014875 0.999806 0.509716 3 7 0 0.970045 -1.024055 0.397666 4 1 0 0.849415 -2.007851 0.287990 5 6 0 -1.454491 -0.889488 0.185611 6 1 0 -2.071879 -0.700627 1.055606 7 1 0 -1.914541 -0.378791 -0.653432 8 1 0 -1.390699 -1.952926 0.004642 9 6 0 2.330722 -0.489693 0.510608 10 1 0 2.272584 0.467017 1.004425 11 1 0 2.942069 -1.161446 1.097976 12 1 0 2.784719 -0.357012 -0.463823 13 8 0 -1.688999 1.658373 -1.576873 14 1 0 -1.110856 1.914373 -2.313523 15 1 0 -1.014110 1.633433 -0.652211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.241839 0.000000 3 N 1.340156 2.253583 0.000000 4 H 2.021217 3.137222 0.997213 0.000000 5 C 1.509066 2.397284 2.437509 2.563045 0.000000 6 H 2.123950 2.724102 3.129025 3.291205 1.083387 7 H 2.087183 2.619575 3.137198 3.343585 1.084643 8 H 2.178177 3.296456 2.567174 2.258631 1.080611 9 C 2.458469 2.778567 1.466199 2.132753 3.820117 10 H 2.559706 2.400223 2.070764 2.943411 4.049896 11 H 3.269687 3.709526 2.097186 2.398266 4.498457 12 H 3.020791 3.259825 2.116636 2.652526 4.321596 13 O 3.149717 2.755042 4.262012 4.833473 3.106918 14 H 3.591651 3.163588 4.507223 5.098468 3.771657 15 H 2.318601 1.658321 3.478700 4.197100 2.694626 6 7 8 9 10 6 H 0.000000 7 H 1.746180 0.000000 8 H 1.771097 1.784761 0.000000 9 C 4.441218 4.403356 4.030636 0.000000 10 H 4.498931 4.582128 4.502815 1.078207 0.000000 11 H 5.035259 5.221747 4.538138 1.081665 1.763195 12 H 5.100322 4.703134 4.494498 1.083159 1.759846 13 O 3.555478 2.248033 3.953689 5.012975 4.876123 14 H 4.371821 2.942858 4.517544 5.059615 4.954926 15 H 3.079505 2.204501 3.665412 4.128887 3.861001 11 12 13 14 15 11 H 0.000000 12 H 1.763828 0.000000 13 O 6.045907 5.031382 0.000000 14 H 6.125781 4.874021 0.970793 0.000000 15 H 5.150326 4.292838 1.145032 1.687675 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195380 0.366510 -0.238738 2 8 0 -0.230450 -0.617470 -0.865328 3 7 0 1.424522 0.378980 0.295186 4 1 0 1.724754 1.186268 0.797762 5 6 0 -0.670942 1.583021 -0.022253 6 1 0 -0.914393 2.016670 -0.984754 7 1 0 -1.596171 1.218108 0.410459 8 1 0 -0.214268 2.329507 0.611724 9 6 0 2.325367 -0.774931 0.213298 10 1 0 2.042635 -1.357288 -0.648939 11 1 0 3.346633 -0.436923 0.100310 12 1 0 2.252785 -1.395786 1.097891 13 8 0 -2.684786 -0.748514 0.379389 14 1 0 -2.620075 -1.471898 1.023569 15 1 0 -1.770497 -0.861254 -0.300657 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2145093 1.8436483 1.5418014 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 250.1177535615 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.014595 0.001651 0.007427 Ang= 1.89 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4321009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.216826513 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004371239 0.002416815 0.002452753 2 8 -0.000029644 -0.003986232 -0.004287414 3 7 -0.003113024 -0.002361191 -0.000042437 4 1 0.001310730 0.000880845 0.000162593 5 6 0.000031928 0.000600185 -0.002274364 6 1 0.000492512 -0.000347115 0.000356204 7 1 -0.000197223 -0.000790091 0.000158538 8 1 0.000182113 0.000613572 0.000217220 9 6 -0.001021125 0.001288723 0.002243293 10 1 0.000245714 0.000266561 -0.000620134 11 1 -0.000903775 -0.000456606 -0.000188703 12 1 -0.000418185 -0.000173024 -0.000353695 13 8 0.052964234 -0.002575902 0.072043020 14 1 -0.000713601 -0.000384199 0.000757375 15 1 -0.053201893 0.005007659 -0.070624248 ------------------------------------------------------------------- Cartesian Forces: Max 0.072043020 RMS 0.018824578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075677978 RMS 0.010160214 Search for a local minimum. Step number 20 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -9.27D-04 DEPred=-7.84D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D+00 6.7871D-01 Trust test= 1.18D+00 RLast= 2.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00511 0.00751 0.00909 0.01287 Eigenvalues --- 0.01448 0.02528 0.03632 0.05539 0.06767 Eigenvalues --- 0.07412 0.07790 0.09608 0.14030 0.15812 Eigenvalues --- 0.15898 0.16194 0.16651 0.17120 0.17573 Eigenvalues --- 0.18519 0.21647 0.24471 0.26629 0.32174 Eigenvalues --- 0.35611 0.35782 0.35917 0.36103 0.36586 Eigenvalues --- 0.36932 0.39768 0.44158 0.47367 0.48259 Eigenvalues --- 0.54951 0.72117 0.984311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08645548D-03 EMin= 1.31930752D-03 Quartic linear search produced a step of 0.63045. Iteration 1 RMS(Cart)= 0.11209736 RMS(Int)= 0.00633966 Iteration 2 RMS(Cart)= 0.00668426 RMS(Int)= 0.00132327 Iteration 3 RMS(Cart)= 0.00003101 RMS(Int)= 0.00132312 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00132312 Iteration 1 RMS(Cart)= 0.00032764 RMS(Int)= 0.00011740 Iteration 2 RMS(Cart)= 0.00004723 RMS(Int)= 0.00012443 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00012652 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00012685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34674 -0.00265 0.00141 0.00207 0.00350 2.35024 R2 2.53253 -0.00281 0.00057 -0.00693 -0.00635 2.52617 R3 2.85172 -0.00028 -0.00248 0.00284 0.00036 2.85208 R4 5.95210 -0.01190 0.07908 0.02488 0.10151 6.05361 R5 3.13377 0.01313 0.01184 -0.08994 -0.07533 3.05844 R6 1.88446 -0.00105 0.00111 -0.00347 -0.00235 1.88211 R7 2.77071 -0.00153 0.00033 -0.00227 -0.00194 2.76877 R8 2.04731 -0.00006 -0.00095 0.00239 0.00144 2.04875 R9 2.04968 -0.00041 -0.00014 -0.00004 -0.00018 2.04950 R10 2.04206 -0.00063 0.00168 -0.00477 -0.00309 2.03897 R11 2.03752 -0.00006 0.00032 -0.00154 -0.00122 2.03630 R12 2.04405 -0.00033 0.00078 -0.00087 -0.00009 2.04396 R13 2.04687 0.00012 -0.00101 0.00100 -0.00001 2.04687 R14 1.83453 -0.00110 -0.00109 -0.00169 -0.00278 1.83176 R15 2.16380 -0.07568 0.00000 0.00000 0.00000 2.16380 A1 2.12104 0.01003 -0.00337 0.01579 0.01890 2.13994 A2 2.11096 -0.00689 0.00686 -0.01887 -0.01651 2.09445 A3 1.05292 -0.01364 -0.01722 -0.04385 -0.06014 0.99278 A4 2.05090 -0.00320 -0.00359 0.00338 -0.00224 2.04866 A5 2.43995 0.00412 0.03734 0.09004 0.12640 2.56635 A6 1.29977 0.00453 -0.00756 -0.02268 -0.02829 1.27147 A7 1.83705 -0.00561 0.00674 0.04189 0.04596 1.88301 A8 2.07653 0.00233 0.00409 0.00874 0.01254 2.08907 A9 2.13405 -0.00240 -0.00453 -0.00228 -0.00710 2.12695 A10 2.07177 0.00009 0.00097 -0.00528 -0.00461 2.06717 A11 1.90099 -0.00055 -0.00273 0.00165 -0.00112 1.89987 A12 1.85014 0.00118 0.00883 0.00410 0.01292 1.86306 A13 1.98060 -0.00054 -0.00258 -0.00179 -0.00440 1.97621 A14 1.87277 0.00013 0.00257 -0.00069 0.00185 1.87462 A15 1.91737 0.00015 -0.00231 -0.00430 -0.00667 1.91070 A16 1.93783 -0.00032 -0.00314 0.00138 -0.00176 1.93607 A17 1.88454 0.00089 0.00199 0.00070 0.00268 1.88723 A18 1.91772 -0.00130 0.00177 -0.00463 -0.00287 1.91485 A19 1.94370 -0.00081 -0.00164 -0.00053 -0.00217 1.94153 A20 1.91010 0.00060 -0.00039 0.00591 0.00552 1.91561 A21 1.90280 -0.00008 -0.00311 -0.00065 -0.00377 1.89903 A22 1.90466 0.00073 0.00135 -0.00059 0.00075 1.90540 A23 1.91034 0.00004 0.00325 -0.01104 -0.00778 1.90256 D1 2.35341 -0.00102 0.04092 0.09284 0.13403 2.48744 D2 -0.76165 0.00167 0.04611 0.07868 0.12544 -0.63621 D3 0.03244 0.00034 0.00160 0.00233 0.00231 0.03475 D4 -3.13223 0.00404 0.01498 -0.01162 0.00420 -3.12803 D5 -0.03498 0.00442 0.02683 0.01980 0.04769 0.01271 D6 -0.01630 0.00137 0.01007 0.00173 0.01236 -0.00394 D7 3.08095 0.00175 0.02191 0.03315 0.05585 3.13680 D8 -1.73619 -0.00517 0.00110 -0.02740 -0.02804 -1.76423 D9 1.36106 -0.00479 0.01295 0.00402 0.01545 1.37651 D10 -1.09043 -0.00409 -0.01191 -0.13870 -0.15077 -1.24120 D11 0.91976 -0.00359 -0.00570 -0.13661 -0.14247 0.77728 D12 3.05107 -0.00351 -0.00508 -0.13314 -0.13841 2.91266 D13 2.07667 -0.00170 -0.00691 -0.15251 -0.15925 1.91742 D14 -2.19633 -0.00120 -0.00071 -0.15042 -0.15095 -2.34728 D15 -0.06501 -0.00112 -0.00009 -0.14695 -0.14689 -0.21190 D16 -1.78907 0.00460 0.03149 -0.05998 -0.02847 -1.81755 D17 0.22111 0.00509 0.03770 -0.05789 -0.02018 0.20093 D18 2.35243 0.00518 0.03832 -0.05442 -0.01611 2.33631 D19 1.48785 0.00051 -0.01356 -0.00217 -0.01904 1.46881 D20 -0.34408 0.00049 0.01800 0.04466 0.06454 -0.27953 D21 -2.34157 -0.00077 0.02376 0.04501 0.07019 -2.27137 D22 0.43627 -0.00056 -0.02036 -0.09225 -0.11250 0.32376 D23 2.51845 -0.00004 -0.01864 -0.08735 -0.10588 2.41257 D24 -1.65223 -0.00053 -0.01682 -0.09157 -0.10828 -1.76051 D25 -2.74955 -0.00012 -0.00844 -0.06057 -0.06912 -2.81867 D26 -0.66737 0.00039 -0.00672 -0.05567 -0.06250 -0.72987 D27 1.44514 -0.00010 -0.00490 -0.05989 -0.06490 1.38024 Item Value Threshold Converged? Maximum Force 0.007280 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.362141 0.001800 NO RMS Displacement 0.111677 0.001200 NO Predicted change in Energy=-1.051209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065482 -0.231139 0.317402 2 8 0 0.035621 1.007697 0.360242 3 7 0 0.993108 -1.043537 0.397496 4 1 0 0.863179 -2.029695 0.346845 5 6 0 -1.421045 -0.872256 0.146319 6 1 0 -1.986943 -0.744930 1.062248 7 1 0 -1.933488 -0.316789 -0.631562 8 1 0 -1.367555 -1.921233 -0.100605 9 6 0 2.354556 -0.526452 0.558152 10 1 0 2.287989 0.487623 0.916428 11 1 0 2.892909 -1.132585 1.274165 12 1 0 2.889226 -0.529583 -0.383837 13 8 0 -1.814718 1.732001 -1.512416 14 1 0 -1.302493 1.969076 -2.300458 15 1 0 -1.046858 1.630716 -0.669071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.243693 0.000000 3 N 1.336794 2.264007 0.000000 4 H 2.024372 3.148139 0.995969 0.000000 5 C 1.509255 2.387857 2.433220 2.568570 0.000000 6 H 2.123862 2.766818 3.067860 3.207119 1.084149 7 H 2.096977 2.572028 3.186233 3.422378 1.084546 8 H 2.174061 3.280231 2.567330 2.277751 1.078974 9 C 2.449848 2.787516 1.465172 2.128050 3.813705 10 H 2.532641 2.377600 2.071341 2.948117 4.024831 11 H 3.237294 3.685126 2.094212 2.405105 4.466542 12 H 3.051410 3.325649 2.114212 2.624709 4.356250 13 O 3.203433 2.730425 4.385802 4.977784 3.112641 14 H 3.636527 3.129556 4.650223 5.261987 3.751525 15 H 2.324378 1.618456 3.528548 4.251933 2.658899 6 7 8 9 10 6 H 0.000000 7 H 1.747901 0.000000 8 H 1.766227 1.782256 0.000000 9 C 4.376124 4.454963 4.029080 0.000000 10 H 4.451459 4.567736 4.494434 1.077563 0.000000 11 H 4.899810 5.252754 4.545713 1.081617 1.766062 12 H 5.090634 4.833758 4.487437 1.083155 1.756953 13 O 3.576835 2.233282 3.941990 5.174042 4.927470 14 H 4.375168 2.899749 4.469685 5.270040 5.043274 15 H 3.086247 2.140161 3.611418 4.210590 3.865446 11 12 13 14 15 11 H 0.000000 12 H 1.764255 0.000000 13 O 6.175163 5.339995 0.000000 14 H 6.324526 5.242827 0.969324 0.000000 15 H 5.189775 4.499001 1.145032 1.685603 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213834 0.322890 -0.199352 2 8 0 -0.258345 -0.709110 -0.708072 3 7 0 1.466998 0.390743 0.261073 4 1 0 1.796901 1.236352 0.671030 5 6 0 -0.643904 1.557085 -0.061876 6 1 0 -0.807347 1.981557 -1.045995 7 1 0 -1.606754 1.228218 0.313632 8 1 0 -0.212785 2.304986 0.585399 9 6 0 2.382513 -0.750529 0.183219 10 1 0 1.999382 -1.438150 -0.552668 11 1 0 3.365866 -0.409962 -0.111614 12 1 0 2.453873 -1.262031 1.135320 13 8 0 -2.789144 -0.666379 0.315866 14 1 0 -2.787568 -1.321384 1.030397 15 1 0 -1.805301 -0.827557 -0.247313 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6669799 1.7753264 1.4799886 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.6981243074 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.022794 -0.000207 0.006269 Ang= 2.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320925. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.217927089 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003797753 0.003730938 -0.001562701 2 8 0.004611043 -0.007716669 -0.001616700 3 7 0.000189073 0.003268537 0.002450295 4 1 -0.000475092 0.000099350 0.000041553 5 6 -0.001387652 -0.000022909 -0.002415985 6 1 0.000389204 -0.000141763 0.000466210 7 1 0.000556604 -0.000745092 0.000623242 8 1 0.000273917 -0.000964711 -0.000035322 9 6 0.001116024 0.000149187 0.000161340 10 1 -0.000352730 0.000152185 0.000156210 11 1 -0.000021988 0.000209260 0.000109537 12 1 -0.000244942 -0.000521723 -0.000278279 13 8 0.057860904 -0.009482676 0.064927164 14 1 -0.000054468 -0.000023692 -0.000618043 15 1 -0.058662144 0.012009778 -0.062408522 ------------------------------------------------------------------- Cartesian Forces: Max 0.064927164 RMS 0.018425553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069892406 RMS 0.009524003 Search for a local minimum. Step number 21 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.10D-03 DEPred=-1.05D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 5.0454D+00 1.5630D+00 Trust test= 1.05D+00 RLast= 5.21D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00516 0.00735 0.00823 0.01056 Eigenvalues --- 0.01505 0.02396 0.03485 0.05545 0.06627 Eigenvalues --- 0.07422 0.07712 0.10257 0.12983 0.15851 Eigenvalues --- 0.16003 0.16444 0.16649 0.17105 0.17544 Eigenvalues --- 0.18395 0.21405 0.24492 0.26673 0.32194 Eigenvalues --- 0.35628 0.35768 0.35921 0.36101 0.36649 Eigenvalues --- 0.37051 0.39791 0.43438 0.45565 0.47500 Eigenvalues --- 0.55658 0.70297 0.971271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19267415D-03 EMin= 1.86010264D-03 Quartic linear search produced a step of 0.28626. Iteration 1 RMS(Cart)= 0.07708297 RMS(Int)= 0.00330702 Iteration 2 RMS(Cart)= 0.00372305 RMS(Int)= 0.00099622 Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00099619 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00099619 Iteration 1 RMS(Cart)= 0.00027592 RMS(Int)= 0.00009498 Iteration 2 RMS(Cart)= 0.00003729 RMS(Int)= 0.00010037 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00010188 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00010209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35024 -0.00290 0.00100 -0.00450 -0.00347 2.34676 R2 2.52617 -0.00172 -0.00182 -0.00207 -0.00389 2.52228 R3 2.85208 0.00110 0.00010 0.00517 0.00528 2.85736 R4 6.05361 -0.01534 0.02906 0.01132 0.03838 6.09199 R5 3.05844 0.01708 -0.02156 0.03620 0.01690 3.07533 R6 1.88211 -0.00004 -0.00067 -0.00164 -0.00232 1.87979 R7 2.76877 0.00047 -0.00056 -0.00108 -0.00164 2.76714 R8 2.04875 0.00017 0.00041 -0.00021 0.00020 2.04894 R9 2.04950 -0.00109 -0.00005 -0.00452 -0.00457 2.04492 R10 2.03897 0.00096 -0.00089 0.00302 0.00214 2.04110 R11 2.03630 0.00022 -0.00035 0.00082 0.00048 2.03677 R12 2.04396 -0.00006 -0.00003 0.00005 0.00003 2.04399 R13 2.04687 0.00012 0.00000 0.00056 0.00056 2.04742 R14 1.83176 0.00047 -0.00079 -0.00128 -0.00208 1.82968 R15 2.16380 -0.06989 0.00000 0.00000 0.00000 2.16380 A1 2.13994 0.00835 0.00541 -0.01584 -0.00538 2.13456 A2 2.09445 -0.00471 -0.00473 0.02422 0.01600 2.11045 A3 0.99278 -0.01179 -0.01722 0.00014 -0.01591 0.97687 A4 2.04866 -0.00367 -0.00064 -0.00822 -0.01050 2.03817 A5 2.56635 0.00330 0.03618 0.06152 0.09748 2.66383 A6 1.27147 0.00501 -0.00810 -0.01199 -0.01833 1.25314 A7 1.88301 -0.00250 0.01316 0.02297 0.03369 1.91669 A8 2.08907 -0.00063 0.00359 0.00708 0.01021 2.09928 A9 2.12695 0.00037 -0.00203 -0.01044 -0.01292 2.11402 A10 2.06717 0.00027 -0.00132 0.00339 0.00163 2.06879 A11 1.89987 -0.00059 -0.00032 -0.00687 -0.00729 1.89258 A12 1.86306 0.00032 0.00370 0.01669 0.02039 1.88345 A13 1.97621 -0.00033 -0.00126 -0.00761 -0.00893 1.96727 A14 1.87462 0.00036 0.00053 0.00659 0.00709 1.88171 A15 1.91070 0.00021 -0.00191 -0.00647 -0.00853 1.90217 A16 1.93607 0.00005 -0.00050 -0.00125 -0.00172 1.93435 A17 1.88723 -0.00038 0.00077 0.00315 0.00392 1.89114 A18 1.91485 0.00030 -0.00082 -0.00127 -0.00210 1.91275 A19 1.94153 -0.00070 -0.00062 -0.00436 -0.00498 1.93654 A20 1.91561 0.00003 0.00158 0.00261 0.00419 1.91980 A21 1.89903 0.00057 -0.00108 -0.00162 -0.00270 1.89633 A22 1.90540 0.00018 0.00021 0.00158 0.00178 1.90719 A23 1.90256 0.00042 -0.00223 0.02927 0.02704 1.92960 D1 2.48744 -0.00077 0.03837 0.09312 0.13126 2.61870 D2 -0.63621 0.00147 0.03591 0.08270 0.11882 -0.51738 D3 0.03475 -0.00017 0.00066 0.01452 0.01439 0.04915 D4 -3.12803 0.00351 0.00120 -0.00791 -0.00585 -3.13388 D5 0.01271 0.00354 0.01365 0.03119 0.04588 0.05859 D6 -0.00394 0.00131 0.00354 0.00258 0.00636 0.00242 D7 3.13680 0.00134 0.01599 0.04168 0.05809 -3.08829 D8 -1.76423 -0.00537 -0.00803 -0.01018 -0.01958 -1.78381 D9 1.37651 -0.00534 0.00442 0.02892 0.03216 1.40866 D10 -1.24120 -0.00334 -0.04316 -0.00778 -0.05128 -1.29248 D11 0.77728 -0.00305 -0.04078 0.00522 -0.03592 0.74136 D12 2.91266 -0.00296 -0.03962 0.01054 -0.02951 2.88316 D13 1.91742 -0.00134 -0.04559 -0.01757 -0.06309 1.85433 D14 -2.34728 -0.00104 -0.04321 -0.00457 -0.04773 -2.39501 D15 -0.21190 -0.00096 -0.04205 0.00074 -0.04132 -0.25322 D16 -1.81755 0.00400 -0.00815 0.04557 0.03779 -1.77975 D17 0.20093 0.00430 -0.00578 0.05858 0.05315 0.25409 D18 2.33631 0.00438 -0.00461 0.06389 0.05957 2.39588 D19 1.46881 -0.00090 -0.00545 -0.03574 -0.04234 1.42647 D20 -0.27953 0.00178 0.01848 0.01755 0.03687 -0.24266 D21 -2.27137 -0.00029 0.02009 0.02985 0.05025 -2.22112 D22 0.32376 -0.00014 -0.03220 -0.02306 -0.05517 0.26859 D23 2.41257 -0.00016 -0.03031 -0.01876 -0.04897 2.36359 D24 -1.76051 -0.00019 -0.03100 -0.02046 -0.05136 -1.81187 D25 -2.81867 -0.00012 -0.01979 0.01557 -0.00432 -2.82299 D26 -0.72987 -0.00013 -0.01789 0.01988 0.00188 -0.72799 D27 1.38024 -0.00016 -0.01858 0.01817 -0.00050 1.37974 Item Value Threshold Converged? Maximum Force 0.008242 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.304286 0.001800 NO RMS Displacement 0.077194 0.001200 NO Predicted change in Energy=-9.315397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029540 -0.230999 0.253634 2 8 0 0.106369 1.003318 0.239763 3 7 0 1.007210 -1.061269 0.385225 4 1 0 0.864476 -2.045719 0.385902 5 6 0 -1.395561 -0.863863 0.113073 6 1 0 -1.934126 -0.727454 1.044173 7 1 0 -1.931640 -0.330123 -0.660708 8 1 0 -1.345232 -1.918963 -0.112446 9 6 0 2.363737 -0.551044 0.594265 10 1 0 2.295882 0.485234 0.882723 11 1 0 2.849438 -1.121166 1.374639 12 1 0 2.948118 -0.619934 -0.315467 13 8 0 -1.896013 1.770457 -1.450172 14 1 0 -1.463514 2.013638 -2.281596 15 1 0 -1.061597 1.676802 -0.671663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.241854 0.000000 3 N 1.334734 2.257254 0.000000 4 H 2.027306 3.145268 0.994744 0.000000 5 C 1.512048 2.399627 2.426179 2.564953 0.000000 6 H 2.121054 2.793970 3.032672 3.162802 1.084254 7 H 2.112778 2.596611 3.203964 3.443388 1.082126 8 H 2.171240 3.281908 2.552900 2.268750 1.080105 9 C 2.438490 2.763589 1.464307 2.127264 3.802857 10 H 2.513231 2.340038 2.073609 2.949827 4.004894 11 H 3.215208 3.650453 2.091969 2.402598 4.435963 12 H 3.056402 3.319453 2.110183 2.620371 4.371578 13 O 3.223740 2.730186 4.451523 5.055162 3.103841 14 H 3.677236 3.137280 4.761456 5.386414 3.744205 15 H 2.358181 1.627397 3.590823 4.322657 2.679985 6 7 8 9 10 6 H 0.000000 7 H 1.750570 0.000000 8 H 1.761890 1.780134 0.000000 9 C 4.324947 4.480405 4.015855 0.000000 10 H 4.403368 4.573721 4.475292 1.077814 0.000000 11 H 4.811102 5.256148 4.521411 1.081632 1.768877 12 H 5.069171 4.900532 4.490161 1.083449 1.755696 13 O 3.530264 2.244316 3.962914 5.264462 4.966506 14 H 4.335412 2.887842 4.492722 5.431024 5.146066 15 H 3.079910 2.187428 3.650027 4.277708 3.886980 11 12 13 14 15 11 H 0.000000 12 H 1.765625 0.000000 13 O 6.233807 5.519704 0.000000 14 H 6.465029 5.501260 0.968225 0.000000 15 H 5.226105 4.634618 1.145032 1.693187 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218883 0.290926 -0.160991 2 8 0 -0.252885 -0.781128 -0.573710 3 7 0 1.486181 0.404189 0.242299 4 1 0 1.831037 1.276412 0.573685 5 6 0 -0.633487 1.537650 -0.087272 6 1 0 -0.779958 1.912911 -1.093915 7 1 0 -1.601812 1.256085 0.305239 8 1 0 -0.185687 2.314037 0.515493 9 6 0 2.413772 -0.725050 0.149632 10 1 0 1.984277 -1.464082 -0.506913 11 1 0 3.361154 -0.384694 -0.246036 12 1 0 2.573485 -1.176097 1.121696 13 8 0 -2.848353 -0.609563 0.255762 14 1 0 -2.926535 -1.211223 1.010317 15 1 0 -1.844344 -0.848294 -0.240294 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0040808 1.7423257 1.4457050 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.5443719999 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.016969 0.000537 0.002690 Ang= 1.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.218814650 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007150328 0.002326303 -0.004104241 2 8 0.001720726 -0.005636027 -0.000323714 3 7 0.003017159 0.005056041 0.004869258 4 1 -0.001104205 -0.000668455 -0.000242169 5 6 0.000034462 -0.001527801 -0.001574278 6 1 -0.000457838 0.000380089 0.000230908 7 1 0.000637849 0.001703760 0.000994891 8 1 0.000379663 -0.000403323 -0.000150421 9 6 0.003149200 -0.001332253 -0.001825075 10 1 -0.000802699 -0.000523971 0.000396997 11 1 0.000548132 0.000533469 0.000157199 12 1 0.000270810 -0.000507529 0.000271712 13 8 0.061132525 -0.008686214 0.061042922 14 1 0.001387358 0.000250623 -0.000547745 15 1 -0.062762813 0.009035286 -0.059196244 ------------------------------------------------------------------- Cartesian Forces: Max 0.062762813 RMS 0.018415841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072882670 RMS 0.009821899 Search for a local minimum. Step number 22 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -8.88D-04 DEPred=-9.32D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D+00 8.9039D-01 Trust test= 9.53D-01 RLast= 2.97D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00508 0.00705 0.00860 0.01231 Eigenvalues --- 0.01508 0.02347 0.03369 0.05647 0.06793 Eigenvalues --- 0.07452 0.07825 0.09403 0.12468 0.15831 Eigenvalues --- 0.15962 0.16239 0.16786 0.17162 0.17473 Eigenvalues --- 0.18717 0.21388 0.24742 0.27878 0.32176 Eigenvalues --- 0.35625 0.35741 0.35920 0.36124 0.36629 Eigenvalues --- 0.37082 0.39891 0.42574 0.46908 0.47470 Eigenvalues --- 0.54086 0.66844 0.973101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.59556675D-04 EMin= 1.69462181D-03 Quartic linear search produced a step of 0.22213. Iteration 1 RMS(Cart)= 0.08810369 RMS(Int)= 0.00451467 Iteration 2 RMS(Cart)= 0.00468879 RMS(Int)= 0.00093375 Iteration 3 RMS(Cart)= 0.00001414 RMS(Int)= 0.00093369 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093369 Iteration 1 RMS(Cart)= 0.00024455 RMS(Int)= 0.00008410 Iteration 2 RMS(Cart)= 0.00003316 RMS(Int)= 0.00008889 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00009023 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00009042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34676 -0.00330 -0.00077 -0.00752 -0.00820 2.33856 R2 2.52228 0.00271 -0.00086 0.00141 0.00055 2.52283 R3 2.85736 -0.00055 0.00117 0.00251 0.00368 2.86104 R4 6.09199 -0.01277 0.00852 0.03040 0.03713 6.12912 R5 3.07533 0.01360 0.00375 -0.02993 -0.02418 3.05116 R6 1.87979 0.00082 -0.00051 0.00020 -0.00032 1.87948 R7 2.76714 0.00215 -0.00036 0.00092 0.00056 2.76770 R8 2.04894 0.00047 0.00004 0.00309 0.00313 2.05207 R9 2.04492 -0.00019 -0.00102 -0.00095 -0.00197 2.04296 R10 2.04110 0.00044 0.00047 0.00000 0.00047 2.04157 R11 2.03677 -0.00035 0.00011 -0.00073 -0.00063 2.03614 R12 2.04399 0.00008 0.00001 -0.00001 0.00000 2.04398 R13 2.04742 -0.00005 0.00012 0.00063 0.00075 2.04817 R14 1.82968 0.00115 -0.00046 0.00211 0.00165 1.83133 R15 2.16380 -0.07288 0.00000 0.00000 0.00000 2.16380 A1 2.13456 0.01006 -0.00120 0.00308 0.00695 2.14151 A2 2.11045 -0.00783 0.00355 -0.00396 -0.00357 2.10688 A3 0.97687 -0.01204 -0.00353 -0.02226 -0.02434 0.95253 A4 2.03817 -0.00224 -0.00233 0.00089 -0.00337 2.03479 A5 2.66383 0.00351 0.02165 0.07541 0.09667 2.76049 A6 1.25314 0.00270 -0.00407 -0.01877 -0.02170 1.23144 A7 1.91669 -0.00819 0.00748 0.02319 0.02857 1.94527 A8 2.09928 -0.00310 0.00227 -0.01052 -0.00835 2.09093 A9 2.11402 0.00426 -0.00287 0.01228 0.00932 2.12334 A10 2.06879 -0.00113 0.00036 -0.00167 -0.00140 2.06739 A11 1.89258 0.00033 -0.00162 -0.00291 -0.00456 1.88802 A12 1.88345 -0.00207 0.00453 -0.01161 -0.00708 1.87636 A13 1.96727 0.00008 -0.00198 0.00465 0.00266 1.96993 A14 1.88171 0.00005 0.00158 0.00086 0.00241 1.88412 A15 1.90217 0.00023 -0.00189 0.00082 -0.00111 1.90106 A16 1.93435 0.00136 -0.00038 0.00779 0.00742 1.94177 A17 1.89114 -0.00139 0.00087 -0.00773 -0.00686 1.88429 A18 1.91275 0.00109 -0.00047 0.00356 0.00310 1.91584 A19 1.93654 0.00036 -0.00111 0.00131 0.00021 1.93675 A20 1.91980 -0.00025 0.00093 -0.00165 -0.00072 1.91908 A21 1.89633 0.00072 -0.00060 0.00640 0.00580 1.90213 A22 1.90719 -0.00054 0.00040 -0.00194 -0.00155 1.90564 A23 1.92960 -0.00149 0.00601 -0.01063 -0.00462 1.92498 D1 2.61870 -0.00247 0.02916 0.08156 0.11049 2.72919 D2 -0.51738 -0.00036 0.02639 0.08011 0.10663 -0.41075 D3 0.04915 -0.00263 0.00320 -0.00640 -0.00375 0.04540 D4 -3.13388 0.00279 -0.00130 -0.02192 -0.02251 3.12680 D5 0.05859 0.00222 0.01019 -0.02402 -0.01310 0.04549 D6 0.00242 0.00074 0.00141 -0.02053 -0.01880 -0.01638 D7 -3.08829 0.00018 0.01290 -0.02263 -0.00940 -3.09769 D8 -1.78381 -0.00429 -0.00435 -0.04874 -0.05413 -1.83794 D9 1.40866 -0.00485 0.00714 -0.05084 -0.04473 1.36393 D10 -1.29248 -0.00265 -0.01139 -0.12277 -0.13435 -1.42683 D11 0.74136 -0.00352 -0.00798 -0.12948 -0.13764 0.60373 D12 2.88316 -0.00321 -0.00655 -0.12477 -0.13152 2.75164 D13 1.85433 -0.00069 -0.01401 -0.12416 -0.13801 1.71632 D14 -2.39501 -0.00156 -0.01060 -0.13087 -0.14130 -2.53632 D15 -0.25322 -0.00125 -0.00918 -0.12616 -0.13519 -0.38840 D16 -1.77975 0.00402 0.00840 -0.04601 -0.03758 -1.81734 D17 0.25409 0.00315 0.01181 -0.05272 -0.04087 0.21321 D18 2.39588 0.00346 0.01323 -0.04801 -0.03476 2.36112 D19 1.42647 -0.00089 -0.00940 -0.01869 -0.02922 1.39725 D20 -0.24266 0.00097 0.00819 0.05297 0.06188 -0.18078 D21 -2.22112 -0.00102 0.01116 0.05194 0.06351 -2.15761 D22 0.26859 0.00039 -0.01226 -0.06191 -0.07416 0.19443 D23 2.36359 -0.00011 -0.01088 -0.06647 -0.07735 2.28625 D24 -1.81187 0.00016 -0.01141 -0.06571 -0.07711 -1.88897 D25 -2.82299 -0.00010 -0.00096 -0.06371 -0.06468 -2.88767 D26 -0.72799 -0.00061 0.00042 -0.06827 -0.06786 -0.79585 D27 1.37974 -0.00033 -0.00011 -0.06751 -0.06762 1.31211 Item Value Threshold Converged? Maximum Force 0.004259 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.290284 0.001800 NO RMS Displacement 0.088502 0.001200 NO Predicted change in Energy=-8.162126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006280 -0.228928 0.211824 2 8 0 0.135592 0.998452 0.142158 3 7 0 1.016914 -1.063093 0.410651 4 1 0 0.851893 -2.041956 0.472108 5 6 0 -1.375899 -0.858367 0.069917 6 1 0 -1.880349 -0.791738 1.029235 7 1 0 -1.933880 -0.266048 -0.641815 8 1 0 -1.332419 -1.894816 -0.231822 9 6 0 2.380900 -0.571102 0.616927 10 1 0 2.330228 0.494192 0.770384 11 1 0 2.814805 -1.048865 1.484909 12 1 0 3.001250 -0.773546 -0.248466 13 8 0 -1.968301 1.802836 -1.382540 14 1 0 -1.585093 2.035148 -2.241803 15 1 0 -1.071357 1.686745 -0.680320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237515 0.000000 3 N 1.335024 2.258049 0.000000 4 H 2.022691 3.141025 0.994576 0.000000 5 C 1.513997 2.395329 2.425607 2.554545 0.000000 6 H 2.120625 2.838257 2.974965 3.055910 1.085910 7 H 2.108487 2.548782 3.232670 3.486432 1.081086 8 H 2.175006 3.265872 2.573695 2.299650 1.080354 9 C 2.445367 2.780344 1.464603 2.126558 3.807267 10 H 2.508816 2.337813 2.068655 2.950676 4.006924 11 H 3.201807 3.629417 2.094432 2.421780 4.427244 12 H 3.090908 3.391837 2.110890 2.597657 4.389532 13 O 3.243391 2.719945 4.510054 5.116213 3.089105 14 H 3.693099 3.117494 4.837877 5.470557 3.709480 15 H 2.366456 1.614603 3.621147 4.350885 2.670804 6 7 8 9 10 6 H 0.000000 7 H 1.752605 0.000000 8 H 1.762746 1.784023 0.000000 9 C 4.286831 4.504977 4.032535 0.000000 10 H 4.410167 4.555752 4.486285 1.077481 0.000000 11 H 4.724217 5.261727 4.567523 1.081630 1.768159 12 H 5.046073 4.976724 4.476406 1.083846 1.759399 13 O 3.543474 2.197757 3.924427 5.343126 4.982467 14 H 4.333376 2.824379 4.421367 5.540215 5.174703 15 H 3.117680 2.135141 3.618962 4.324211 3.885550 11 12 13 14 15 11 H 0.000000 12 H 1.764979 0.000000 13 O 6.263590 5.711418 0.000000 14 H 6.539008 5.735564 0.969097 0.000000 15 H 5.222455 4.777620 1.145032 1.680339 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222755 0.269476 -0.132282 2 8 0 -0.264238 -0.818495 -0.464849 3 7 0 1.508764 0.413925 0.195751 4 1 0 1.857647 1.311480 0.444465 5 6 0 -0.634524 1.516193 -0.077909 6 1 0 -0.718554 1.913678 -1.084957 7 1 0 -1.621885 1.218074 0.246115 8 1 0 -0.224587 2.279807 0.567079 9 6 0 2.449597 -0.706550 0.129187 10 1 0 1.965885 -1.516074 -0.392022 11 1 0 3.340989 -0.404618 -0.403899 12 1 0 2.724901 -1.041359 1.122582 13 8 0 -2.891498 -0.575158 0.195752 14 1 0 -3.008241 -1.130174 0.981550 15 1 0 -1.858588 -0.853783 -0.212370 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3201297 1.7102313 1.4171364 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.4013843837 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010155 -0.000341 0.000962 Ang= 1.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.219673381 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008721565 -0.003172700 -0.004970383 2 8 0.004166029 -0.000117231 0.000229643 3 7 0.003511236 0.004406772 0.004297313 4 1 -0.000769007 -0.001181810 -0.000636059 5 6 0.000000233 -0.000006301 0.000607597 6 1 -0.000551345 -0.000154873 -0.000398356 7 1 -0.000314392 0.000448966 0.000492737 8 1 0.000843867 -0.000174311 -0.000316340 9 6 0.002037477 -0.001300534 -0.001445727 10 1 -0.000249433 -0.000076066 0.000318456 11 1 0.000607174 0.000597342 0.000382393 12 1 -0.000249378 -0.000185349 0.000456772 13 8 0.067909562 -0.009362393 0.053468679 14 1 -0.000586845 0.000138767 -0.001405733 15 1 -0.067633613 0.010139721 -0.051080990 ------------------------------------------------------------------- Cartesian Forces: Max 0.067909562 RMS 0.018281367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071633168 RMS 0.009609076 Search for a local minimum. Step number 23 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -8.59D-04 DEPred=-8.16D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D+00 1.3376D+00 Trust test= 1.05D+00 RLast= 4.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00508 0.00770 0.00937 0.01245 Eigenvalues --- 0.01429 0.02244 0.03164 0.05655 0.06739 Eigenvalues --- 0.07435 0.07804 0.09028 0.11481 0.15617 Eigenvalues --- 0.15868 0.16143 0.16723 0.17301 0.17370 Eigenvalues --- 0.19054 0.21467 0.23997 0.27291 0.32220 Eigenvalues --- 0.35625 0.35725 0.35926 0.36188 0.36579 Eigenvalues --- 0.37089 0.39808 0.40149 0.46148 0.47526 Eigenvalues --- 0.53283 0.69145 0.989201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.60005610D-04 EMin= 1.78559480D-03 Quartic linear search produced a step of 0.50136. Iteration 1 RMS(Cart)= 0.06436260 RMS(Int)= 0.00257654 Iteration 2 RMS(Cart)= 0.00256430 RMS(Int)= 0.00086640 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00086639 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086639 Iteration 1 RMS(Cart)= 0.00023681 RMS(Int)= 0.00007903 Iteration 2 RMS(Cart)= 0.00003028 RMS(Int)= 0.00008332 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00008445 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00008460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33856 0.00228 -0.00411 -0.00148 -0.00554 2.33302 R2 2.52283 0.00284 0.00028 0.00623 0.00651 2.52934 R3 2.86104 -0.00006 0.00185 -0.00092 0.00093 2.86197 R4 6.12912 -0.01201 0.01862 -0.02961 -0.01268 6.11644 R5 3.05116 0.01348 -0.01212 0.01727 0.00704 3.05820 R6 1.87948 0.00125 -0.00016 0.00271 0.00256 1.88203 R7 2.76770 0.00163 0.00028 0.00062 0.00090 2.76860 R8 2.05207 -0.00011 0.00157 -0.00059 0.00098 2.05305 R9 2.04296 0.00008 -0.00099 -0.00013 -0.00112 2.04184 R10 2.04157 0.00029 0.00024 0.00110 0.00133 2.04291 R11 2.03614 -0.00002 -0.00032 0.00047 0.00015 2.03630 R12 2.04398 0.00029 0.00000 0.00090 0.00089 2.04488 R13 2.04817 -0.00047 0.00038 -0.00114 -0.00076 2.04741 R14 1.83133 0.00105 0.00083 0.00108 0.00191 1.83323 R15 2.16380 -0.07163 0.00000 0.00000 0.00000 2.16380 A1 2.14151 0.01066 0.00349 -0.00976 -0.00148 2.14003 A2 2.10688 -0.00703 -0.00179 0.01496 0.01037 2.11725 A3 0.95253 -0.01189 -0.01220 0.01006 -0.00101 0.95152 A4 2.03479 -0.00363 -0.00169 -0.00517 -0.00905 2.02574 A5 2.76049 0.00125 0.04847 0.02964 0.07814 2.83864 A6 1.23144 0.00450 -0.01088 -0.00163 -0.01186 1.21958 A7 1.94527 -0.00982 0.01433 0.00271 0.01483 1.96010 A8 2.09093 -0.00183 -0.00419 -0.00497 -0.00933 2.08160 A9 2.12334 0.00239 0.00467 0.00457 0.00908 2.13241 A10 2.06739 -0.00053 -0.00070 0.00235 0.00148 2.06887 A11 1.88802 0.00118 -0.00229 0.00610 0.00381 1.89183 A12 1.87636 0.00010 -0.00355 0.00347 -0.00009 1.87627 A13 1.96993 -0.00135 0.00133 -0.01316 -0.01183 1.95810 A14 1.88412 -0.00061 0.00121 -0.00215 -0.00096 1.88316 A15 1.90106 0.00015 -0.00055 0.00194 0.00138 1.90245 A16 1.94177 0.00056 0.00372 0.00425 0.00797 1.94974 A17 1.88429 -0.00054 -0.00344 -0.00296 -0.00640 1.87789 A18 1.91584 0.00116 0.00155 0.00441 0.00596 1.92180 A19 1.93675 -0.00013 0.00010 0.00082 0.00092 1.93767 A20 1.91908 -0.00054 -0.00036 -0.00519 -0.00554 1.91354 A21 1.90213 0.00033 0.00291 0.00243 0.00534 1.90747 A22 1.90564 -0.00030 -0.00077 0.00037 -0.00042 1.90522 A23 1.92498 0.00150 -0.00232 0.02273 0.02042 1.94540 D1 2.72919 -0.00092 0.05540 0.05626 0.11118 2.84038 D2 -0.41075 0.00055 0.05346 0.03590 0.08926 -0.32149 D3 0.04540 0.00092 -0.00188 0.01681 0.01471 0.06011 D4 3.12680 0.00255 -0.01128 0.01521 0.00462 3.13142 D5 0.04549 0.00203 -0.00657 -0.02325 -0.02903 0.01646 D6 -0.01638 0.00113 -0.00942 0.03480 0.02548 0.00911 D7 -3.09769 0.00060 -0.00471 -0.00366 -0.00817 -3.10586 D8 -1.83794 -0.00367 -0.02714 0.01928 -0.00880 -1.84674 D9 1.36393 -0.00419 -0.02243 -0.01917 -0.04245 1.32148 D10 -1.42683 -0.00183 -0.06736 -0.02950 -0.09711 -1.52393 D11 0.60373 -0.00189 -0.06901 -0.02707 -0.09632 0.50741 D12 2.75164 -0.00199 -0.06594 -0.02781 -0.09399 2.65765 D13 1.71632 -0.00046 -0.06919 -0.04866 -0.11767 1.59865 D14 -2.53632 -0.00051 -0.07084 -0.04623 -0.11688 -2.65319 D15 -0.38840 -0.00061 -0.06778 -0.04696 -0.11455 -0.50295 D16 -1.81734 0.00199 -0.01884 -0.01666 -0.03545 -1.85279 D17 0.21321 0.00194 -0.02049 -0.01423 -0.03467 0.17855 D18 2.36112 0.00184 -0.01743 -0.01497 -0.03234 2.32879 D19 1.39725 0.00063 -0.01465 -0.02342 -0.03847 1.35878 D20 -0.18078 0.00149 0.03102 -0.00082 0.03065 -0.15013 D21 -2.15761 -0.00083 0.03184 -0.00270 0.02910 -2.12852 D22 0.19443 0.00022 -0.03718 0.00106 -0.03607 0.15836 D23 2.28625 -0.00009 -0.03878 -0.00445 -0.04319 2.24306 D24 -1.88897 0.00022 -0.03866 -0.00055 -0.03915 -1.92813 D25 -2.88767 -0.00026 -0.03243 -0.03665 -0.06912 -2.95679 D26 -0.79585 -0.00056 -0.03402 -0.04216 -0.07624 -0.87209 D27 1.31211 -0.00025 -0.03390 -0.03826 -0.07220 1.23991 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.213202 0.001800 NO RMS Displacement 0.064488 0.001200 NO Predicted change in Energy=-6.078055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008231 -0.222125 0.174084 2 8 0 0.165835 0.997605 0.066320 3 7 0 1.018824 -1.059772 0.435900 4 1 0 0.833599 -2.034610 0.521095 5 6 0 -1.361854 -0.853517 0.040330 6 1 0 -1.840373 -0.844070 1.015655 7 1 0 -1.944363 -0.228785 -0.621382 8 1 0 -1.308685 -1.872845 -0.315810 9 6 0 2.391507 -0.588107 0.635231 10 1 0 2.361490 0.487609 0.690702 11 1 0 2.792427 -0.988741 1.557024 12 1 0 3.028458 -0.886367 -0.188894 13 8 0 -2.009965 1.806619 -1.338261 14 1 0 -1.676015 2.051083 -2.215655 15 1 0 -1.081112 1.714938 -0.674993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234582 0.000000 3 N 1.338468 2.257649 0.000000 4 H 2.021571 3.138002 0.995929 0.000000 5 C 1.514489 2.400242 2.422115 2.538922 0.000000 6 H 2.124239 2.884072 2.925346 2.968518 1.086430 7 H 2.108420 2.535725 3.254053 3.504758 1.080495 8 H 2.167750 3.249572 2.577490 2.305636 1.081060 9 C 2.454915 2.791372 1.465081 2.128961 3.809471 10 H 2.511662 2.338985 2.064477 2.953778 4.010598 11 H 3.201870 3.614797 2.099437 2.450306 4.424556 12 H 3.113638 3.436437 2.111650 2.576811 4.396414 13 O 3.236681 2.713201 4.531822 5.128167 3.065434 14 H 3.703378 3.116028 4.895948 5.520946 3.691187 15 H 2.379037 1.618329 3.652784 4.376740 2.680945 6 7 8 9 10 6 H 0.000000 7 H 1.751936 0.000000 8 H 1.764615 1.788964 0.000000 9 C 4.256647 4.528572 4.030689 0.000000 10 H 4.419798 4.557977 4.478281 1.077563 0.000000 11 H 4.666567 5.268792 4.594374 1.082103 1.765171 12 H 5.015799 5.034720 4.449726 1.083443 1.762483 13 O 3.549061 2.158955 3.882738 5.385383 4.996609 14 H 4.341691 2.794908 4.375106 5.624732 5.214672 15 H 3.159634 2.127472 3.612892 4.368042 3.901663 11 12 13 14 15 11 H 0.000000 12 H 1.764773 0.000000 13 O 6.265755 5.827429 0.000000 14 H 6.590949 5.904950 0.970106 0.000000 15 H 5.224566 4.887909 1.145032 1.685390 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216901 0.251213 -0.106710 2 8 0 -0.266470 -0.850214 -0.384925 3 7 0 1.518041 0.422356 0.156429 4 1 0 1.856309 1.335171 0.366710 5 6 0 -0.639307 1.499914 -0.070197 6 1 0 -0.673827 1.921294 -1.070985 7 1 0 -1.641734 1.198850 0.198074 8 1 0 -0.248989 2.242844 0.611271 9 6 0 2.474998 -0.686210 0.114286 10 1 0 1.967432 -1.538885 -0.305790 11 1 0 3.321022 -0.423987 -0.507349 12 1 0 2.827345 -0.933466 1.108553 13 8 0 -2.908486 -0.548858 0.153958 14 1 0 -3.073568 -1.081308 0.947904 15 1 0 -1.876191 -0.873936 -0.219926 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5372738 1.6948201 1.4031640 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3145131411 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007071 -0.000095 -0.000206 Ang= 0.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220297762 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006334562 -0.006243997 -0.000730220 2 8 0.003924317 0.003270392 -0.000287560 3 7 0.002397385 0.002537217 0.001702740 4 1 0.000095294 -0.000114860 -0.000210881 5 6 0.000062019 0.000999318 0.000431411 6 1 0.000160751 -0.000629280 -0.000224498 7 1 -0.000323558 -0.000521504 -0.000476964 8 1 -0.000118845 0.000218757 -0.000395566 9 6 0.000330891 -0.000396678 -0.000256577 10 1 0.000222240 0.000094260 -0.000137105 11 1 0.000133828 0.000196168 0.000156731 12 1 -0.000291046 0.000035075 0.000141801 13 8 0.069718525 -0.005877333 0.049968864 14 1 -0.000511167 -0.000368320 -0.000036366 15 1 -0.069466073 0.006800786 -0.049645808 ------------------------------------------------------------------- Cartesian Forces: Max 0.069718525 RMS 0.018167768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073583027 RMS 0.009797544 Search for a local minimum. Step number 24 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 DE= -6.24D-04 DEPred=-6.08D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D+00 1.0706D+00 Trust test= 1.03D+00 RLast= 3.57D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00507 0.00754 0.00947 0.01231 Eigenvalues --- 0.01352 0.02458 0.03054 0.05713 0.06905 Eigenvalues --- 0.07373 0.07850 0.07994 0.10627 0.15767 Eigenvalues --- 0.15901 0.16144 0.16864 0.17114 0.17299 Eigenvalues --- 0.18955 0.21924 0.23731 0.27209 0.32138 Eigenvalues --- 0.35628 0.35744 0.35925 0.36162 0.36602 Eigenvalues --- 0.37079 0.39678 0.42557 0.45945 0.47522 Eigenvalues --- 0.53456 0.68769 0.974111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84069472D-04 EMin= 1.89431756D-03 Quartic linear search produced a step of 0.41540. Iteration 1 RMS(Cart)= 0.05380080 RMS(Int)= 0.00181811 Iteration 2 RMS(Cart)= 0.00182119 RMS(Int)= 0.00061805 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00061805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061805 Iteration 1 RMS(Cart)= 0.00016941 RMS(Int)= 0.00005587 Iteration 2 RMS(Cart)= 0.00002115 RMS(Int)= 0.00005884 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00005960 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00005970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33302 0.00402 -0.00230 0.00294 0.00066 2.33368 R2 2.52934 0.00098 0.00270 0.00061 0.00331 2.53265 R3 2.86197 0.00023 0.00039 -0.00011 0.00028 2.86225 R4 6.11644 -0.00957 -0.00527 -0.00342 -0.00989 6.10655 R5 3.05820 0.01115 0.00292 -0.00610 -0.00183 3.05637 R6 1.88203 0.00008 0.00106 -0.00046 0.00060 1.88263 R7 2.76860 0.00034 0.00037 -0.00099 -0.00061 2.76799 R8 2.05305 -0.00028 0.00041 -0.00102 -0.00062 2.05244 R9 2.04184 0.00017 -0.00046 0.00013 -0.00033 2.04151 R10 2.04291 -0.00008 0.00055 -0.00003 0.00052 2.04343 R11 2.03630 0.00008 0.00006 0.00018 0.00024 2.03654 R12 2.04488 0.00011 0.00037 0.00037 0.00074 2.04562 R13 2.04741 -0.00029 -0.00032 -0.00100 -0.00132 2.04609 R14 1.83323 -0.00024 0.00079 -0.00128 -0.00049 1.83275 R15 2.16380 -0.07358 0.00000 0.00000 0.00000 2.16380 A1 2.14003 0.01107 -0.00062 -0.00750 -0.00478 2.13525 A2 2.11725 -0.00742 0.00431 0.00558 0.00786 2.12512 A3 0.95152 -0.01190 -0.00042 0.00274 0.00318 0.95471 A4 2.02574 -0.00362 -0.00376 0.00218 -0.00299 2.02275 A5 2.83864 0.00125 0.03246 0.02763 0.06019 2.89883 A6 1.21958 0.00394 -0.00493 -0.01164 -0.01593 1.20365 A7 1.96010 -0.01312 0.00616 -0.00548 -0.00092 1.95918 A8 2.08160 -0.00012 -0.00387 0.00178 -0.00219 2.07941 A9 2.13241 0.00037 0.00377 -0.00032 0.00335 2.13577 A10 2.06887 -0.00025 0.00061 -0.00144 -0.00092 2.06795 A11 1.89183 0.00036 0.00158 -0.00056 0.00100 1.89283 A12 1.87627 0.00073 -0.00004 0.00707 0.00702 1.88330 A13 1.95810 -0.00023 -0.00491 -0.00118 -0.00609 1.95201 A14 1.88316 -0.00003 -0.00040 0.00697 0.00653 1.88969 A15 1.90245 -0.00020 0.00058 -0.00391 -0.00334 1.89911 A16 1.94974 -0.00060 0.00331 -0.00778 -0.00446 1.94527 A17 1.87789 0.00027 -0.00266 0.00290 0.00024 1.87813 A18 1.92180 0.00031 0.00247 0.00198 0.00445 1.92625 A19 1.93767 -0.00033 0.00038 -0.00415 -0.00377 1.93391 A20 1.91354 -0.00019 -0.00230 0.00043 -0.00188 1.91166 A21 1.90747 -0.00011 0.00222 -0.00201 0.00021 1.90768 A22 1.90522 0.00005 -0.00017 0.00087 0.00069 1.90592 A23 1.94540 0.00038 0.00848 0.00245 0.01093 1.95633 D1 2.84038 -0.00264 0.04619 0.02038 0.06600 2.90638 D2 -0.32149 -0.00068 0.03708 0.03614 0.07300 -0.24849 D3 0.06011 -0.00151 0.00611 -0.01583 -0.00942 0.05069 D4 3.13142 0.00235 0.00192 -0.00074 0.00166 3.13308 D5 0.01646 0.00217 -0.01206 -0.00128 -0.01281 0.00364 D6 0.00911 0.00054 0.01059 -0.01577 -0.00508 0.00403 D7 -3.10586 0.00036 -0.00339 -0.01631 -0.01955 -3.12541 D8 -1.84674 -0.00308 -0.00366 -0.02085 -0.02516 -1.87191 D9 1.32148 -0.00325 -0.01763 -0.02139 -0.03964 1.28184 D10 -1.52393 -0.00236 -0.04034 -0.05040 -0.09106 -1.61499 D11 0.50741 -0.00183 -0.04001 -0.03878 -0.07909 0.42832 D12 2.65765 -0.00221 -0.03904 -0.04441 -0.08378 2.57387 D13 1.59865 -0.00036 -0.04888 -0.03574 -0.08451 1.51414 D14 -2.65319 0.00018 -0.04855 -0.02412 -0.07255 -2.72574 D15 -0.50295 -0.00021 -0.04758 -0.02975 -0.07723 -0.58019 D16 -1.85279 0.00173 -0.01473 -0.00833 -0.02286 -1.87565 D17 0.17855 0.00226 -0.01440 0.00330 -0.01089 0.16766 D18 2.32879 0.00188 -0.01343 -0.00234 -0.01557 2.31321 D19 1.35878 -0.00001 -0.01598 0.01803 0.00233 1.36111 D20 -0.15013 0.00132 0.01273 0.06041 0.07311 -0.07703 D21 -2.12852 -0.00037 0.01209 0.06436 0.07620 -2.05231 D22 0.15836 -0.00011 -0.01498 -0.02164 -0.03660 0.12176 D23 2.24306 0.00001 -0.01794 -0.01826 -0.03617 2.20688 D24 -1.92813 0.00005 -0.01626 -0.01857 -0.03481 -1.96294 D25 -2.95679 -0.00029 -0.02871 -0.02223 -0.05096 -3.00775 D26 -0.87209 -0.00017 -0.03167 -0.01884 -0.05054 -0.92263 D27 1.23991 -0.00013 -0.02999 -0.01916 -0.04918 1.19073 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.166379 0.001800 NO RMS Displacement 0.054241 0.001200 NO Predicted change in Energy=-3.445010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020038 -0.216323 0.154132 2 8 0 0.197899 0.997390 0.011575 3 7 0 1.018886 -1.056419 0.458649 4 1 0 0.820205 -2.026305 0.569798 5 6 0 -1.351191 -0.843425 0.010621 6 1 0 -1.815175 -0.883664 0.991804 7 1 0 -1.946808 -0.199027 -0.619522 8 1 0 -1.295023 -1.846279 -0.389900 9 6 0 2.397233 -0.599262 0.650174 10 1 0 2.389931 0.478098 0.624516 11 1 0 2.776337 -0.935907 1.606598 12 1 0 3.039007 -0.971700 -0.138340 13 8 0 -2.040879 1.817027 -1.281263 14 1 0 -1.764058 2.040253 -2.183564 15 1 0 -1.068396 1.724459 -0.683930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234932 0.000000 3 N 1.340220 2.256552 0.000000 4 H 2.022147 3.137134 0.996247 0.000000 5 C 1.514636 2.405885 2.421439 2.535123 0.000000 6 H 2.124864 2.924326 2.888945 2.903265 1.086104 7 H 2.113604 2.535639 3.270003 3.522753 1.080318 8 H 2.163818 3.236735 2.588067 2.329725 1.081336 9 C 2.458405 2.791805 1.464757 2.128363 3.810423 10 H 2.513936 2.334602 2.064465 2.956191 4.014883 11 H 3.197600 3.595842 2.102604 2.467868 4.426306 12 H 3.125749 3.460012 2.108189 2.556704 4.394597 13 O 3.231447 2.712076 4.543803 5.136480 3.036879 14 H 3.706745 3.123376 4.931070 5.549443 3.646986 15 H 2.377745 1.617362 3.659989 4.382565 2.675145 6 7 8 9 10 6 H 0.000000 7 H 1.755684 0.000000 8 H 1.762467 1.786335 0.000000 9 C 4.235797 4.543458 4.033553 0.000000 10 H 4.435337 4.562174 4.473326 1.077690 0.000000 11 H 4.632784 5.273206 4.625014 1.082496 1.764427 12 H 4.984783 5.068226 4.428542 1.082746 1.762147 13 O 3.537161 2.123964 3.843259 5.409781 5.005676 14 H 4.316812 2.737517 4.306084 5.684492 5.251787 15 H 3.188741 2.115550 3.589984 4.380650 3.901983 11 12 13 14 15 11 H 0.000000 12 H 1.764960 0.000000 13 O 6.254914 5.906649 0.000000 14 H 6.621031 6.026959 0.969849 0.000000 15 H 5.206346 4.943450 1.145032 1.683025 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214218 0.239663 -0.091947 2 8 0 -0.260893 -0.877920 -0.316305 3 7 0 1.523118 0.432500 0.122021 4 1 0 1.856118 1.356050 0.291355 5 6 0 -0.651505 1.482066 -0.059067 6 1 0 -0.654664 1.925176 -1.050664 7 1 0 -1.660327 1.177708 0.179118 8 1 0 -0.281220 2.211839 0.647763 9 6 0 2.491309 -0.666459 0.101838 10 1 0 1.972447 -1.552090 -0.226575 11 1 0 3.298682 -0.444684 -0.584283 12 1 0 2.900262 -0.836893 1.089789 13 8 0 -2.916827 -0.533374 0.111086 14 1 0 -3.122015 -1.011977 0.929281 15 1 0 -1.873478 -0.893899 -0.193121 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7129537 1.6865397 1.3955069 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3424502950 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006159 0.000010 -0.001132 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320768. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220636158 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003804043 -0.005808134 -0.001476326 2 8 0.002585020 0.002770651 -0.000367021 3 7 0.001144872 0.002157444 0.001276911 4 1 0.000148356 0.000033983 -0.000133137 5 6 -0.000129063 0.000304074 0.000741516 6 1 -0.000231223 -0.000454259 -0.000099524 7 1 0.000059942 -0.000058299 0.000319789 8 1 0.000277849 -0.000055251 -0.000230516 9 6 0.000068714 0.000137379 0.000176692 10 1 0.000018276 -0.000034350 -0.000109766 11 1 -0.000107324 0.000077549 -0.000031422 12 1 0.000216640 -0.000090771 -0.000083619 13 8 0.073273925 -0.005369019 0.044183260 14 1 -0.000817355 -0.000084677 -0.000543398 15 1 -0.072704586 0.006473680 -0.043623440 ------------------------------------------------------------------- Cartesian Forces: Max 0.073273925 RMS 0.018046687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074184122 RMS 0.009850704 Search for a local minimum. Step number 25 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -3.38D-04 DEPred=-3.45D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D+00 8.5061D-01 Trust test= 9.82D-01 RLast= 2.84D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00156 0.00519 0.00863 0.00970 0.01343 Eigenvalues --- 0.01360 0.02454 0.03073 0.05745 0.06808 Eigenvalues --- 0.07239 0.07570 0.07885 0.10164 0.15762 Eigenvalues --- 0.15862 0.16144 0.17021 0.17268 0.17309 Eigenvalues --- 0.18856 0.21890 0.23687 0.27606 0.32161 Eigenvalues --- 0.35633 0.35752 0.35925 0.36210 0.36616 Eigenvalues --- 0.37138 0.39632 0.42036 0.45893 0.47528 Eigenvalues --- 0.53509 0.71453 0.943061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-2.44007493D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56420 -0.56420 Iteration 1 RMS(Cart)= 0.07309355 RMS(Int)= 0.00360145 Iteration 2 RMS(Cart)= 0.00356759 RMS(Int)= 0.00070930 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00070927 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00070927 Iteration 1 RMS(Cart)= 0.00018035 RMS(Int)= 0.00005904 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00006218 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00006299 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00006309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33368 0.00278 0.00037 0.00044 0.00085 2.33454 R2 2.53265 -0.00007 0.00187 -0.00003 0.00184 2.53449 R3 2.86225 0.00006 0.00016 0.00075 0.00090 2.86315 R4 6.10655 -0.00788 -0.00558 0.05005 0.04320 6.14975 R5 3.05637 0.00993 -0.00103 0.03257 0.03297 3.08934 R6 1.88263 -0.00008 0.00034 -0.00109 -0.00075 1.88189 R7 2.76799 0.00021 -0.00035 -0.00191 -0.00225 2.76574 R8 2.05244 0.00003 -0.00035 0.00144 0.00109 2.05353 R9 2.04151 -0.00025 -0.00019 -0.00051 -0.00070 2.04081 R10 2.04343 0.00015 0.00029 -0.00029 0.00000 2.04343 R11 2.03654 -0.00003 0.00014 -0.00021 -0.00007 2.03647 R12 2.04562 -0.00009 0.00042 -0.00031 0.00011 2.04573 R13 2.04609 0.00022 -0.00074 0.00103 0.00029 2.04638 R14 1.83275 0.00025 -0.00027 0.00031 0.00004 1.83279 R15 2.16380 -0.07418 0.00000 0.00000 0.00000 2.16380 A1 2.13525 0.01216 -0.00270 0.00375 0.00510 2.14035 A2 2.12512 -0.00770 0.00444 0.00500 0.00739 2.13250 A3 0.95471 -0.01273 0.00180 -0.00423 -0.00128 0.95343 A4 2.02275 -0.00445 -0.00169 -0.00889 -0.01262 2.01013 A5 2.89883 -0.00008 0.03396 0.02986 0.06402 2.96285 A6 1.20365 0.00505 -0.00899 0.00403 -0.00485 1.19880 A7 1.95918 -0.01360 -0.00052 0.00136 -0.00083 1.95835 A8 2.07941 0.00018 -0.00124 0.00154 0.00028 2.07969 A9 2.13577 -0.00015 0.00189 0.00023 0.00209 2.13786 A10 2.06795 -0.00003 -0.00052 -0.00177 -0.00231 2.06563 A11 1.89283 0.00071 0.00057 0.00882 0.00935 1.90218 A12 1.88330 0.00004 0.00396 0.00031 0.00422 1.88751 A13 1.95201 -0.00056 -0.00344 -0.00801 -0.01144 1.94057 A14 1.88969 -0.00019 0.00369 0.00296 0.00654 1.89623 A15 1.89911 -0.00012 -0.00189 -0.00268 -0.00455 1.89455 A16 1.94527 0.00015 -0.00252 -0.00074 -0.00326 1.94201 A17 1.87813 -0.00001 0.00014 -0.00073 -0.00059 1.87754 A18 1.92625 -0.00010 0.00251 -0.00074 0.00177 1.92802 A19 1.93391 0.00015 -0.00213 0.00190 -0.00023 1.93368 A20 1.91166 0.00003 -0.00106 -0.00018 -0.00124 1.91042 A21 1.90768 -0.00006 0.00012 0.00071 0.00083 1.90851 A22 1.90592 -0.00001 0.00039 -0.00095 -0.00055 1.90537 A23 1.95633 0.00122 0.00617 0.00855 0.01472 1.97104 D1 2.90638 -0.00167 0.03724 0.04184 0.07849 2.98487 D2 -0.24849 -0.00036 0.04119 0.02779 0.06881 -0.17968 D3 0.05069 0.00069 -0.00532 0.00558 0.00051 0.05120 D4 3.13308 0.00187 0.00094 0.00049 0.00190 3.13498 D5 0.00364 0.00188 -0.00723 0.00020 -0.00655 -0.00291 D6 0.00403 0.00067 -0.00286 0.01368 0.01083 0.01486 D7 -3.12541 0.00067 -0.01103 0.01339 0.00237 -3.12304 D8 -1.87191 -0.00254 -0.01420 -0.01875 -0.03343 -1.90534 D9 1.28184 -0.00253 -0.02236 -0.01903 -0.04189 1.23995 D10 -1.61499 -0.00134 -0.05137 -0.09546 -0.14708 -1.76207 D11 0.42832 -0.00117 -0.04462 -0.08710 -0.13191 0.29641 D12 2.57387 -0.00131 -0.04727 -0.09297 -0.14045 2.43342 D13 1.51414 0.00001 -0.04768 -0.10857 -0.15597 1.35816 D14 -2.72574 0.00019 -0.04093 -0.10021 -0.14080 -2.86654 D15 -0.58019 0.00004 -0.04357 -0.10609 -0.14934 -0.72953 D16 -1.87565 0.00068 -0.01290 -0.07504 -0.08807 -1.96372 D17 0.16766 0.00085 -0.00614 -0.06668 -0.07290 0.09476 D18 2.31321 0.00071 -0.00879 -0.07256 -0.08144 2.23177 D19 1.36111 0.00092 0.00131 -0.02774 -0.02621 1.33489 D20 -0.07703 0.00105 0.04125 0.01102 0.05246 -0.02457 D21 -2.05231 -0.00081 0.04299 -0.00638 0.03620 -2.01612 D22 0.12176 -0.00008 -0.02065 -0.04300 -0.06365 0.05811 D23 2.20688 -0.00010 -0.02041 -0.04409 -0.06450 2.14238 D24 -1.96294 -0.00009 -0.01964 -0.04452 -0.06416 -2.02710 D25 -3.00775 -0.00007 -0.02875 -0.04331 -0.07206 -3.07981 D26 -0.92263 -0.00010 -0.02851 -0.04440 -0.07291 -0.99554 D27 1.19073 -0.00008 -0.02775 -0.04483 -0.07257 1.11816 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.205786 0.001800 NO RMS Displacement 0.073476 0.001200 NO Predicted change in Energy=-2.668588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037759 -0.211699 0.123283 2 8 0 0.229298 0.994694 -0.061379 3 7 0 1.019696 -1.054130 0.476707 4 1 0 0.805993 -2.016504 0.617722 5 6 0 -1.334869 -0.839963 -0.006131 6 1 0 -1.752886 -0.983782 0.986571 7 1 0 -1.967877 -0.155761 -0.551528 8 1 0 -1.279921 -1.800979 -0.498797 9 6 0 2.401999 -0.613612 0.669592 10 1 0 2.424522 0.455451 0.535697 11 1 0 2.741830 -0.859300 1.667626 12 1 0 3.058591 -1.079808 -0.054437 13 8 0 -2.078893 1.843215 -1.250625 14 1 0 -1.850019 2.065004 -2.166635 15 1 0 -1.077218 1.736089 -0.706319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235383 0.000000 3 N 1.341194 2.260962 0.000000 4 H 2.022864 3.140235 0.995851 0.000000 5 C 1.515114 2.411563 2.413085 2.521256 0.000000 6 H 2.132554 2.990254 2.819951 2.783959 1.086682 7 H 2.116855 2.528116 3.284803 3.538908 1.079949 8 H 2.156172 3.207003 2.607227 2.375733 1.081338 9 C 2.459598 2.800286 1.463565 2.125566 3.804211 10 H 2.512332 2.338010 2.062971 2.955829 4.013066 11 H 3.180626 3.569253 2.102853 2.487747 4.406961 12 H 3.148115 3.508349 2.107099 2.530493 4.400267 13 O 3.254306 2.731673 4.580343 5.168242 3.049882 14 H 3.740429 3.146621 4.995150 5.609434 3.656773 15 H 2.392758 1.634808 3.685366 4.402445 2.681919 6 7 8 9 10 6 H 0.000000 7 H 1.759997 0.000000 8 H 1.760064 1.784042 0.000000 9 C 4.183368 4.560327 4.041227 0.000000 10 H 4.441330 4.566049 4.459210 1.077651 0.000000 11 H 4.547724 5.253660 4.664186 1.082552 1.763666 12 H 4.923741 5.134817 4.420434 1.082899 1.762760 13 O 3.619840 2.120606 3.805753 5.459087 5.039601 14 H 4.387167 2.748501 4.248826 5.770514 5.307067 15 H 3.274156 2.096743 3.548944 4.418052 3.929989 11 12 13 14 15 11 H 0.000000 12 H 1.764784 0.000000 13 O 6.249731 6.030644 0.000000 14 H 6.658692 6.200458 0.969870 0.000000 15 H 5.191992 5.045705 1.145032 1.684616 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217276 0.225438 -0.067781 2 8 0 -0.263073 -0.898865 -0.244928 3 7 0 1.532287 0.432602 0.095404 4 1 0 1.864134 1.361972 0.229079 5 6 0 -0.639224 1.475083 -0.048658 6 1 0 -0.552563 1.977819 -1.008150 7 1 0 -1.667264 1.176105 0.092888 8 1 0 -0.318610 2.156779 0.727091 9 6 0 2.507809 -0.658341 0.080590 10 1 0 1.974162 -1.569131 -0.136242 11 1 0 3.255136 -0.487542 -0.683771 12 1 0 2.997181 -0.749492 1.042294 13 8 0 -2.949321 -0.512862 0.066696 14 1 0 -3.197673 -0.963700 0.888715 15 1 0 -1.896519 -0.890286 -0.178778 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8448286 1.6642345 1.3775883 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8846674310 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003171 0.000408 0.001805 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320780. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220865395 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004643142 -0.004964695 0.000967332 2 8 0.001870750 0.000359903 -0.000719944 3 7 0.002223900 0.003301838 -0.000247574 4 1 -0.000377072 -0.000308186 0.000070976 5 6 -0.001635872 0.001521753 0.000912666 6 1 0.000723377 -0.000150887 -0.000297781 7 1 0.000279441 -0.000757586 -0.000731348 8 1 0.000100786 -0.000493090 -0.000706317 9 6 0.000612496 0.000321358 0.000242054 10 1 0.000011045 0.000070016 -0.000013194 11 1 0.000113151 0.000140488 0.000068017 12 1 0.000036819 -0.000042431 -0.000049242 13 8 0.076285333 -0.006552860 0.041355352 14 1 -0.000634635 -0.000375573 -0.000313602 15 1 -0.074966375 0.007929952 -0.040537394 ------------------------------------------------------------------- Cartesian Forces: Max 0.076285333 RMS 0.018242713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074449194 RMS 0.009878854 Search for a local minimum. Step number 26 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -2.29D-04 DEPred=-2.67D-04 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 5.0454D+00 1.3402D+00 Trust test= 8.59D-01 RLast= 4.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00522 0.00894 0.00973 0.01336 Eigenvalues --- 0.01409 0.02463 0.03414 0.05789 0.06791 Eigenvalues --- 0.07140 0.07503 0.07885 0.09735 0.15763 Eigenvalues --- 0.15948 0.16155 0.16975 0.17283 0.17640 Eigenvalues --- 0.18876 0.21862 0.23791 0.27474 0.32089 Eigenvalues --- 0.35630 0.35753 0.35926 0.36232 0.36624 Eigenvalues --- 0.37103 0.39488 0.41818 0.45885 0.47565 Eigenvalues --- 0.53309 0.69280 0.936491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-2.33315438D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87731 0.64893 -0.52624 Iteration 1 RMS(Cart)= 0.02210268 RMS(Int)= 0.00078059 Iteration 2 RMS(Cart)= 0.00035050 RMS(Int)= 0.00069016 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00069016 Iteration 1 RMS(Cart)= 0.00017967 RMS(Int)= 0.00005867 Iteration 2 RMS(Cart)= 0.00002232 RMS(Int)= 0.00006178 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00006257 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00006268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33454 0.00094 0.00024 -0.00030 -0.00003 2.33451 R2 2.53449 -0.00025 0.00152 -0.00038 0.00113 2.53562 R3 2.86315 0.00050 0.00003 0.00016 0.00019 2.86334 R4 6.14975 -0.00921 -0.01051 0.00420 -0.00758 6.14217 R5 3.08934 0.01033 -0.00501 0.00515 0.00157 3.09091 R6 1.88189 0.00039 0.00041 0.00042 0.00083 1.88271 R7 2.76574 0.00091 -0.00005 0.00195 0.00190 2.76764 R8 2.05353 -0.00053 -0.00046 -0.00085 -0.00131 2.05223 R9 2.04081 -0.00027 -0.00009 -0.00132 -0.00141 2.03940 R10 2.04343 0.00077 0.00027 0.00213 0.00240 2.04584 R11 2.03647 0.00007 0.00013 -0.00019 -0.00005 2.03641 R12 2.04573 0.00007 0.00038 -0.00025 0.00013 2.04585 R13 2.04638 0.00007 -0.00073 0.00079 0.00006 2.04644 R14 1.83279 0.00006 -0.00026 0.00017 -0.00010 1.83269 R15 2.16380 -0.07445 0.00000 0.00000 0.00000 2.16380 A1 2.14035 0.01225 -0.00314 -0.00411 -0.00339 2.13696 A2 2.13250 -0.00844 0.00323 0.00202 0.00307 2.13558 A3 0.95343 -0.01279 0.00183 0.00178 0.00474 0.95817 A4 2.01013 -0.00377 -0.00003 0.00217 0.00045 2.01058 A5 2.96285 -0.00055 0.02382 -0.00389 0.01999 2.98284 A6 1.19880 0.00428 -0.00779 0.00012 -0.00712 1.19168 A7 1.95835 -0.01241 -0.00038 -0.00387 -0.00592 1.95243 A8 2.07969 -0.00012 -0.00119 0.00009 -0.00114 2.07855 A9 2.13786 -0.00031 0.00151 -0.00106 0.00041 2.13827 A10 2.06563 0.00043 -0.00020 0.00093 0.00070 2.06633 A11 1.90218 -0.00047 -0.00062 0.00071 0.00005 1.90222 A12 1.88751 0.00045 0.00318 -0.00035 0.00280 1.89031 A13 1.94057 -0.00031 -0.00180 -0.00434 -0.00615 1.93442 A14 1.89623 0.00052 0.00264 0.00437 0.00692 1.90315 A15 1.89455 0.00028 -0.00120 0.00142 0.00020 1.89475 A16 1.94201 -0.00045 -0.00195 -0.00158 -0.00351 1.93850 A17 1.87754 -0.00004 0.00020 -0.00087 -0.00067 1.87687 A18 1.92802 0.00023 0.00213 -0.00052 0.00161 1.92963 A19 1.93368 -0.00004 -0.00195 0.00099 -0.00096 1.93272 A20 1.91042 -0.00011 -0.00083 -0.00002 -0.00085 1.90957 A21 1.90851 0.00000 0.00001 0.00047 0.00047 1.90898 A22 1.90537 -0.00003 0.00043 -0.00006 0.00038 1.90574 A23 1.97104 0.00057 0.00395 0.00633 0.01028 1.98132 D1 2.98487 -0.00254 0.02510 -0.00562 0.01875 3.00362 D2 -0.17968 -0.00054 0.02997 -0.00121 0.02852 -0.15116 D3 0.05120 -0.00027 -0.00502 -0.00194 -0.00644 0.04476 D4 3.13498 0.00187 0.00064 0.00023 0.00132 3.13630 D5 -0.00291 0.00194 -0.00594 0.01238 0.00688 0.00397 D6 0.01486 0.00007 -0.00400 -0.00391 -0.00784 0.00702 D7 -3.12304 0.00015 -0.01058 0.00824 -0.00227 -3.12531 D8 -1.90534 -0.00207 -0.00914 -0.00801 -0.01767 -1.92301 D9 1.23995 -0.00199 -0.01572 0.00414 -0.01210 1.22785 D10 -1.76207 -0.00155 -0.02987 -0.01020 -0.04036 -1.80242 D11 0.29641 -0.00094 -0.02544 -0.00478 -0.03046 0.26595 D12 2.43342 -0.00140 -0.02685 -0.00973 -0.03687 2.39656 D13 1.35816 0.00052 -0.02534 -0.00617 -0.03130 1.32686 D14 -2.86654 0.00113 -0.02090 -0.00075 -0.02141 -2.88795 D15 -0.72953 0.00067 -0.02232 -0.00570 -0.02781 -0.75734 D16 -1.96372 0.00041 -0.00122 -0.00981 -0.01100 -1.97472 D17 0.09476 0.00102 0.00321 -0.00439 -0.00110 0.09365 D18 2.23177 0.00057 0.00180 -0.00935 -0.00751 2.22426 D19 1.33489 0.00059 0.00444 0.00858 0.01341 1.34830 D20 -0.02457 0.00109 0.03203 0.01524 0.04719 0.02263 D21 -2.01612 -0.00043 0.03566 0.00952 0.04488 -1.97124 D22 0.05811 -0.00009 -0.01145 -0.00684 -0.01829 0.03982 D23 2.14238 -0.00011 -0.01112 -0.00768 -0.01881 2.12358 D24 -2.02710 -0.00003 -0.01045 -0.00745 -0.01790 -2.04500 D25 -3.07981 -0.00001 -0.01798 0.00522 -0.01275 -3.09257 D26 -0.99554 -0.00003 -0.01765 0.00438 -0.01327 -1.00881 D27 1.11816 0.00004 -0.01698 0.00461 -0.01236 1.10580 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.082411 0.001800 NO RMS Displacement 0.022219 0.001200 NO Predicted change in Energy=-8.999182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042554 -0.209515 0.116269 2 8 0 0.245696 0.992440 -0.084168 3 7 0 1.019692 -1.053542 0.481269 4 1 0 0.798993 -2.012947 0.634323 5 6 0 -1.332121 -0.832844 -0.016434 6 1 0 -1.742893 -0.997084 0.975367 7 1 0 -1.967058 -0.142845 -0.550695 8 1 0 -1.275278 -1.785290 -0.527961 9 6 0 2.404272 -0.617770 0.676229 10 1 0 2.435285 0.447231 0.514724 11 1 0 2.734142 -0.838685 1.683425 12 1 0 3.063416 -1.107571 -0.029718 13 8 0 -2.086655 1.847604 -1.225059 14 1 0 -1.893629 2.054021 -2.152789 15 1 0 -1.068411 1.735710 -0.713437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235369 0.000000 3 N 1.341793 2.259388 0.000000 4 H 2.023104 3.139223 0.996289 0.000000 5 C 1.515216 2.413660 2.414009 2.521463 0.000000 6 H 2.132166 3.005879 2.806990 2.758527 1.085991 7 H 2.118449 2.530376 3.288617 3.542964 1.079203 8 H 2.152854 3.197827 2.611683 2.388584 1.082610 9 C 2.461288 2.798290 1.464571 2.127251 3.806136 10 H 2.513015 2.334571 2.063333 2.957065 4.014233 11 H 3.177496 3.559461 2.104918 2.494856 4.407272 12 H 3.154905 3.514620 2.107329 2.527503 4.404134 13 O 3.250296 2.733642 4.580131 5.166055 3.035605 14 H 3.744465 3.159567 5.008258 5.617690 3.635009 15 H 2.388839 1.635637 3.683399 4.399555 2.674476 6 7 8 9 10 6 H 0.000000 7 H 1.763190 0.000000 8 H 1.760661 1.782331 0.000000 9 C 4.175205 4.565022 4.043793 0.000000 10 H 4.444706 4.567706 4.454169 1.077623 0.000000 11 H 4.535447 5.251359 4.675654 1.082618 1.763166 12 H 4.911518 5.148571 4.419481 1.082930 1.763058 13 O 3.612796 2.104984 3.787110 5.464557 5.043395 14 H 4.372336 2.719985 4.214586 5.797737 5.332626 15 H 3.282552 2.088784 3.531945 4.419226 3.929942 11 12 13 14 15 11 H 0.000000 12 H 1.765101 0.000000 13 O 6.238229 6.056825 0.000000 14 H 6.670873 6.251031 0.969820 0.000000 15 H 5.179948 5.061987 1.145032 1.689391 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215855 0.221956 -0.062499 2 8 0 -0.257490 -0.908712 -0.216349 3 7 0 1.531933 0.437185 0.085905 4 1 0 1.860031 1.370685 0.202182 5 6 0 -0.647470 1.467038 -0.044650 6 1 0 -0.548452 1.979393 -0.997049 7 1 0 -1.675107 1.165121 0.087593 8 1 0 -0.335330 2.140764 0.743199 9 6 0 2.513735 -0.649488 0.072686 10 1 0 1.979807 -1.567272 -0.111337 11 1 0 3.242719 -0.493718 -0.712412 12 1 0 3.024941 -0.715975 1.025045 13 8 0 -2.948989 -0.510170 0.047838 14 1 0 -3.220798 -0.928141 0.879686 15 1 0 -1.892228 -0.897133 -0.163378 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9055696 1.6625005 1.3763554 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.9139226887 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001888 0.000042 -0.000881 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320807. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220951081 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003150611 -0.004842764 -0.000060860 2 8 0.000767172 0.000757433 -0.000673760 3 7 0.001943971 0.002814300 0.000340337 4 1 -0.000126060 0.000012497 0.000039133 5 6 -0.000506960 -0.000062839 0.000471054 6 1 0.000175310 -0.000115574 -0.000157454 7 1 -0.000024802 -0.000169970 -0.000214839 8 1 -0.000025685 -0.000070542 -0.000163749 9 6 0.000058893 0.000249095 0.000018986 10 1 -0.000002309 0.000059560 -0.000069072 11 1 -0.000008683 0.000010191 0.000046480 12 1 -0.000021585 -0.000021805 0.000014824 13 8 0.076881460 -0.006956452 0.038663033 14 1 -0.000047913 -0.000268542 -0.000000154 15 1 -0.075912198 0.008605412 -0.038253958 ------------------------------------------------------------------- Cartesian Forces: Max 0.076881460 RMS 0.018136338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074519896 RMS 0.009880668 Search for a local minimum. Step number 27 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -8.57D-05 DEPred=-9.00D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D+00 3.6533D-01 Trust test= 9.52D-01 RLast= 1.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00521 0.00898 0.00951 0.01293 Eigenvalues --- 0.01693 0.02481 0.03442 0.05829 0.06788 Eigenvalues --- 0.07166 0.07531 0.07881 0.09240 0.15730 Eigenvalues --- 0.16021 0.16167 0.16934 0.17268 0.17640 Eigenvalues --- 0.18906 0.21932 0.23762 0.27419 0.32089 Eigenvalues --- 0.35630 0.35753 0.35927 0.36207 0.36624 Eigenvalues --- 0.37003 0.39429 0.42229 0.47317 0.48100 Eigenvalues --- 0.53265 0.68622 0.936701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-2.12104343D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09583 -0.02355 0.10513 -0.17742 Iteration 1 RMS(Cart)= 0.01709362 RMS(Int)= 0.00048791 Iteration 2 RMS(Cart)= 0.00025738 RMS(Int)= 0.00039575 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00039575 Iteration 1 RMS(Cart)= 0.00010182 RMS(Int)= 0.00003315 Iteration 2 RMS(Cart)= 0.00001259 RMS(Int)= 0.00003490 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00003535 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33451 0.00148 0.00018 0.00121 0.00140 2.33591 R2 2.53562 -0.00052 0.00083 -0.00114 -0.00031 2.53531 R3 2.86334 0.00052 0.00013 0.00076 0.00090 2.86424 R4 6.14217 -0.00910 0.00064 0.00102 0.00094 6.14311 R5 3.09091 0.01026 0.00221 -0.00110 0.00192 3.09282 R6 1.88271 0.00002 0.00013 -0.00004 0.00009 1.88280 R7 2.76764 0.00011 -0.00009 -0.00012 -0.00021 2.76743 R8 2.05223 -0.00019 -0.00016 -0.00047 -0.00063 2.05160 R9 2.03940 0.00001 -0.00024 0.00004 -0.00020 2.03920 R10 2.04584 0.00014 0.00032 0.00040 0.00072 2.04656 R11 2.03641 0.00007 0.00003 0.00004 0.00007 2.03649 R12 2.04585 0.00004 0.00015 -0.00005 0.00010 2.04595 R13 2.04644 -0.00001 -0.00021 0.00003 -0.00018 2.04627 R14 1.83269 -0.00007 -0.00009 -0.00009 -0.00018 1.83251 R15 2.16380 -0.07452 0.00000 0.00000 0.00000 2.16380 A1 2.13696 0.01277 -0.00080 -0.00239 -0.00096 2.13601 A2 2.13558 -0.00833 0.00222 0.00180 0.00283 2.13840 A3 0.95817 -0.01329 0.00093 -0.00047 0.00109 0.95926 A4 2.01058 -0.00442 -0.00140 0.00060 -0.00185 2.00873 A5 2.98284 -0.00073 0.01722 -0.00589 0.01138 2.99422 A6 1.19168 0.00496 -0.00386 0.00301 -0.00066 1.19102 A7 1.95243 -0.01104 -0.00079 0.00055 -0.00118 1.95125 A8 2.07855 0.00010 -0.00048 0.00096 0.00047 2.07902 A9 2.13827 -0.00042 0.00079 -0.00172 -0.00094 2.13733 A10 2.06633 0.00032 -0.00026 0.00072 0.00045 2.06678 A11 1.90222 -0.00004 0.00086 0.00062 0.00145 1.90367 A12 1.89031 0.00018 0.00182 -0.00003 0.00176 1.89208 A13 1.93442 -0.00005 -0.00250 -0.00118 -0.00368 1.93075 A14 1.90315 0.00008 0.00230 0.00186 0.00410 1.90726 A15 1.89475 0.00000 -0.00090 0.00012 -0.00078 1.89397 A16 1.93850 -0.00017 -0.00136 -0.00131 -0.00268 1.93582 A17 1.87687 -0.00002 -0.00006 0.00000 -0.00006 1.87681 A18 1.92963 0.00000 0.00107 -0.00082 0.00025 1.92988 A19 1.93272 -0.00003 -0.00078 -0.00037 -0.00115 1.93157 A20 1.90957 0.00003 -0.00050 0.00071 0.00021 1.90977 A21 1.90898 0.00001 0.00014 0.00042 0.00056 1.90954 A22 1.90574 0.00002 0.00012 0.00009 0.00021 1.90595 A23 1.98132 -0.00022 0.00399 -0.00187 0.00212 1.98344 D1 3.00362 -0.00246 0.01918 -0.00928 0.00948 3.01310 D2 -0.15116 -0.00079 0.02066 -0.00833 0.01220 -0.13896 D3 0.04476 -0.00012 -0.00225 -0.00303 -0.00497 0.03979 D4 3.13630 0.00165 0.00056 -0.00324 -0.00242 3.13387 D5 0.00397 0.00171 -0.00209 0.00198 0.00015 0.00412 D6 0.00702 0.00013 -0.00087 -0.00414 -0.00499 0.00203 D7 -3.12531 0.00019 -0.00351 0.00108 -0.00242 -3.12773 D8 -1.92301 -0.00192 -0.00857 -0.01232 -0.02117 -1.94418 D9 1.22785 -0.00187 -0.01122 -0.00711 -0.01860 1.20925 D10 -1.80242 -0.00111 -0.03065 -0.00520 -0.03599 -1.83842 D11 0.26595 -0.00093 -0.02649 -0.00263 -0.02923 0.23672 D12 2.39656 -0.00105 -0.02855 -0.00502 -0.03370 2.36286 D13 1.32686 0.00057 -0.02927 -0.00433 -0.03345 1.29341 D14 -2.88795 0.00075 -0.02510 -0.00176 -0.02669 -2.91464 D15 -0.75734 0.00063 -0.02716 -0.00415 -0.03116 -0.78850 D16 -1.97472 0.00027 -0.01147 -0.00958 -0.02110 -1.99581 D17 0.09365 0.00046 -0.00731 -0.00702 -0.01433 0.07932 D18 2.22426 0.00033 -0.00937 -0.00941 -0.01880 2.20546 D19 1.34830 0.00043 -0.00020 0.00672 0.00675 1.35505 D20 0.02263 0.00072 0.02128 0.01245 0.03371 0.05634 D21 -1.97124 -0.00076 0.02044 0.00233 0.02256 -1.94868 D22 0.03982 -0.00007 -0.01285 -0.00645 -0.01930 0.02052 D23 2.12358 -0.00005 -0.01288 -0.00606 -0.01894 2.10464 D24 -2.04500 -0.00005 -0.01253 -0.00675 -0.01928 -2.06428 D25 -3.09257 -0.00002 -0.01547 -0.00127 -0.01674 -3.10931 D26 -1.00881 0.00000 -0.01551 -0.00088 -0.01639 -1.02520 D27 1.10580 0.00000 -0.01516 -0.00157 -0.01673 1.08907 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.050639 0.001800 NO RMS Displacement 0.017196 0.001200 NO Predicted change in Energy=-3.340379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045057 -0.208586 0.112449 2 8 0 0.253700 0.991801 -0.096140 3 7 0 1.018731 -1.053026 0.485069 4 1 0 0.794702 -2.010284 0.646785 5 6 0 -1.330141 -0.831810 -0.020724 6 1 0 -1.730926 -1.021951 0.970172 7 1 0 -1.971809 -0.134373 -0.536759 8 1 0 -1.272672 -1.772222 -0.554758 9 6 0 2.403906 -0.619059 0.679005 10 1 0 2.441298 0.441351 0.490618 11 1 0 2.725775 -0.815997 1.693792 12 1 0 3.064665 -1.130416 -0.009798 13 8 0 -2.089608 1.854075 -1.212800 14 1 0 -1.912121 2.051411 -2.145494 15 1 0 -1.062553 1.738001 -0.720070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236111 0.000000 3 N 1.341627 2.259290 0.000000 4 H 2.023264 3.139607 0.996336 0.000000 5 C 1.515690 2.416567 2.412875 2.519787 0.000000 6 H 2.133393 3.021747 2.792293 2.731332 1.085659 7 H 2.120078 2.532845 3.291107 3.545899 1.079096 8 H 2.150937 3.190605 2.617061 2.403000 1.082990 9 C 2.460415 2.796267 1.464462 2.127460 3.804996 10 H 2.511454 2.330851 2.063223 2.957395 4.013249 11 H 3.171094 3.547273 2.105040 2.500318 4.403439 12 H 3.159548 3.523178 2.106355 2.521508 4.404953 13 O 3.250793 2.735240 4.582113 5.168227 3.035097 14 H 3.746524 3.164397 5.014707 5.623262 3.628542 15 H 2.389371 1.636651 3.684282 4.400833 2.676681 6 7 8 9 10 6 H 0.000000 7 H 1.765406 0.000000 8 H 1.760202 1.780917 0.000000 9 C 4.164605 4.567263 4.045884 0.000000 10 H 4.447322 4.567546 4.448178 1.077663 0.000000 11 H 4.519759 5.244737 4.685928 1.082671 1.763371 12 H 4.895896 5.160995 4.418301 1.082838 1.763364 13 O 3.628436 2.103529 3.774975 5.466900 5.042473 14 H 4.380155 2.714635 4.190406 5.808382 5.337944 15 H 3.304690 2.089530 3.520390 4.419218 3.927346 11 12 13 14 15 11 H 0.000000 12 H 1.765198 0.000000 13 O 6.226193 6.076260 0.000000 14 H 6.668750 6.281212 0.969723 0.000000 15 H 5.167308 5.076046 1.145032 1.688735 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215800 0.220364 -0.059174 2 8 0 -0.256093 -0.913180 -0.201879 3 7 0 1.532259 0.438392 0.079974 4 1 0 1.860408 1.373220 0.185329 5 6 0 -0.647405 1.466113 -0.041757 6 1 0 -0.529084 1.992895 -0.983646 7 1 0 -1.677552 1.165319 0.071247 8 1 0 -0.347239 2.126984 0.761995 9 6 0 2.514368 -0.647879 0.068801 10 1 0 1.977469 -1.569387 -0.085862 11 1 0 3.227587 -0.507731 -0.733604 12 1 0 3.044053 -0.694003 1.012117 13 8 0 -2.950673 -0.508854 0.037482 14 1 0 -3.231915 -0.910377 0.874169 15 1 0 -1.891986 -0.900980 -0.153609 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9186886 1.6618630 1.3752388 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8907702150 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000765 0.000056 0.000066 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320780. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220985920 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003069900 -0.003915792 -0.000253575 2 8 0.000140201 -0.000381286 -0.000711629 3 7 0.002065930 0.002872116 0.000375389 4 1 -0.000121901 0.000037274 -0.000008837 5 6 -0.000296055 -0.000093542 0.000157419 6 1 0.000054943 -0.000002886 -0.000062248 7 1 0.000026609 -0.000030258 -0.000077479 8 1 -0.000004954 -0.000040321 -0.000068797 9 6 0.000136869 0.000098815 0.000085662 10 1 -0.000004846 -0.000011020 -0.000006385 11 1 0.000076586 0.000064248 0.000030530 12 1 0.000048517 -0.000007209 0.000015144 13 8 0.077747394 -0.007293945 0.037160557 14 1 -0.000151386 -0.000217775 -0.000162957 15 1 -0.076648006 0.008921581 -0.036472794 ------------------------------------------------------------------- Cartesian Forces: Max 0.077747394 RMS 0.018136518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074710409 RMS 0.009900637 Search for a local minimum. Step number 28 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -3.48D-05 DEPred=-3.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D+00 3.2882D-01 Trust test= 1.04D+00 RLast= 1.10D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00519 0.00827 0.00930 0.01281 Eigenvalues --- 0.01723 0.02490 0.03420 0.05806 0.06587 Eigenvalues --- 0.07173 0.07513 0.07891 0.08618 0.15677 Eigenvalues --- 0.16024 0.16172 0.16877 0.17247 0.17667 Eigenvalues --- 0.18943 0.22640 0.23814 0.27423 0.32072 Eigenvalues --- 0.35630 0.35765 0.35927 0.36217 0.36618 Eigenvalues --- 0.36864 0.39047 0.44796 0.47352 0.47899 Eigenvalues --- 0.53292 0.69709 0.971231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.08679599D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46177 -0.18748 -0.26243 -0.05043 0.03857 Iteration 1 RMS(Cart)= 0.01266134 RMS(Int)= 0.00015976 Iteration 2 RMS(Cart)= 0.00015207 RMS(Int)= 0.00002764 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002764 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33591 0.00019 0.00062 -0.00048 0.00015 2.33606 R2 2.53531 -0.00019 0.00006 0.00022 0.00028 2.53559 R3 2.86424 0.00027 0.00047 -0.00012 0.00034 2.86458 R4 6.14311 -0.00889 -0.00075 0.00086 0.00006 6.14317 R5 3.09282 0.01001 0.00178 -0.00130 0.00052 3.09335 R6 1.88280 -0.00001 0.00024 -0.00016 0.00008 1.88288 R7 2.76743 0.00030 0.00042 -0.00009 0.00033 2.76776 R8 2.05160 -0.00008 -0.00061 -0.00010 -0.00071 2.05089 R9 2.03920 0.00000 -0.00048 0.00029 -0.00019 2.03901 R10 2.04656 0.00007 0.00097 -0.00019 0.00078 2.04733 R11 2.03649 -0.00001 0.00001 -0.00012 -0.00011 2.03638 R12 2.04595 0.00004 0.00005 0.00000 0.00005 2.04600 R13 2.04627 0.00002 -0.00001 -0.00010 -0.00011 2.04616 R14 1.83251 0.00008 -0.00009 0.00004 -0.00005 1.83246 R15 2.16380 -0.07471 0.00000 0.00000 0.00000 2.16380 A1 2.13601 0.01290 -0.00113 -0.00163 -0.00262 2.13339 A2 2.13840 -0.00870 0.00193 -0.00025 0.00163 2.14003 A3 0.95926 -0.01350 0.00166 -0.00106 0.00063 0.95988 A4 2.00873 -0.00418 -0.00076 0.00189 0.00102 2.00975 A5 2.99422 -0.00116 0.00917 -0.00468 0.00450 2.99871 A6 1.19102 0.00487 -0.00170 0.00127 -0.00048 1.19053 A7 1.95125 -0.01101 -0.00214 0.00165 -0.00055 1.95069 A8 2.07902 -0.00007 -0.00001 0.00027 0.00025 2.07927 A9 2.13733 -0.00009 -0.00043 -0.00005 -0.00048 2.13685 A10 2.06678 0.00017 0.00041 -0.00024 0.00016 2.06694 A11 1.90367 -0.00001 0.00075 0.00027 0.00102 1.90469 A12 1.89208 -0.00001 0.00136 -0.00070 0.00065 1.89272 A13 1.93075 0.00000 -0.00328 0.00019 -0.00310 1.92765 A14 1.90726 0.00004 0.00362 0.00003 0.00364 1.91089 A15 1.89397 0.00001 -0.00023 0.00029 0.00006 1.89403 A16 1.93582 -0.00003 -0.00207 -0.00007 -0.00214 1.93368 A17 1.87681 -0.00005 -0.00023 -0.00012 -0.00035 1.87646 A18 1.92988 0.00012 0.00041 -0.00005 0.00035 1.93024 A19 1.93157 0.00004 -0.00065 -0.00004 -0.00069 1.93088 A20 1.90977 -0.00005 -0.00008 -0.00010 -0.00018 1.90959 A21 1.90954 -0.00001 0.00039 0.00027 0.00066 1.91020 A22 1.90595 -0.00006 0.00017 0.00004 0.00021 1.90616 A23 1.98344 -0.00001 0.00355 -0.00109 0.00246 1.98590 D1 3.01310 -0.00209 0.00791 -0.00554 0.00234 3.01544 D2 -0.13896 -0.00045 0.01146 -0.00427 0.00718 -0.13178 D3 0.03979 0.00064 -0.00369 -0.00070 -0.00438 0.03541 D4 3.13387 0.00160 -0.00080 -0.00010 -0.00089 3.13298 D5 0.00412 0.00165 0.00237 0.00207 0.00445 0.00857 D6 0.00203 0.00012 -0.00413 -0.00127 -0.00539 -0.00336 D7 -3.12773 0.00016 -0.00096 0.00090 -0.00005 -3.12778 D8 -1.94418 -0.00176 -0.01405 -0.01005 -0.02411 -1.96829 D9 1.20925 -0.00171 -0.01087 -0.00788 -0.01877 1.19048 D10 -1.83842 -0.00084 -0.02592 -0.00137 -0.02730 -1.86572 D11 0.23672 -0.00079 -0.02037 -0.00159 -0.02197 0.21475 D12 2.36286 -0.00084 -0.02411 -0.00201 -0.02613 2.33673 D13 1.29341 0.00079 -0.02262 -0.00021 -0.02281 1.27061 D14 -2.91464 0.00083 -0.01707 -0.00043 -0.01747 -2.93211 D15 -0.78850 0.00078 -0.02081 -0.00085 -0.02163 -0.81013 D16 -1.99581 0.00002 -0.01292 -0.00431 -0.01724 -2.01306 D17 0.07932 0.00007 -0.00737 -0.00453 -0.01191 0.06741 D18 2.20546 0.00002 -0.01111 -0.00495 -0.01607 2.18939 D19 1.35505 0.00069 0.00639 0.00311 0.00953 1.36458 D20 0.05634 0.00069 0.02631 0.01039 0.03671 0.09305 D21 -1.94868 -0.00088 0.02022 -0.00007 0.02012 -1.92856 D22 0.02052 -0.00005 -0.01327 -0.00491 -0.01819 0.00234 D23 2.10464 -0.00007 -0.01327 -0.00514 -0.01841 2.08622 D24 -2.06428 -0.00003 -0.01323 -0.00514 -0.01837 -2.08265 D25 -3.10931 0.00000 -0.01012 -0.00276 -0.01288 -3.12219 D26 -1.02520 -0.00002 -0.01012 -0.00299 -0.01311 -1.03831 D27 1.08907 0.00002 -0.01008 -0.00299 -0.01307 1.07600 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.038337 0.001800 NO RMS Displacement 0.012735 0.001200 NO Predicted change in Energy=-2.320820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045744 -0.209183 0.111172 2 8 0 0.259191 0.989485 -0.102832 3 7 0 1.018753 -1.053584 0.486142 4 1 0 0.793476 -2.009595 0.653644 5 6 0 -1.330336 -0.830702 -0.022932 6 1 0 -1.723769 -1.040599 0.966510 7 1 0 -1.975563 -0.126465 -0.524895 8 1 0 -1.273207 -1.761116 -0.575045 9 6 0 2.403915 -0.619248 0.680668 10 1 0 2.444744 0.437271 0.472510 11 1 0 2.719182 -0.797420 1.701008 12 1 0 3.067135 -1.145539 0.005708 13 8 0 -2.089487 1.859306 -1.204126 14 1 0 -1.925284 2.047619 -2.141082 15 1 0 -1.056489 1.738684 -0.725104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236189 0.000000 3 N 1.341776 2.257865 0.000000 4 H 2.023577 3.138821 0.996376 0.000000 5 C 1.515871 2.417863 2.413929 2.521531 0.000000 6 H 2.134018 3.032633 2.784305 2.715394 1.085284 7 H 2.120638 2.533299 3.293581 3.550030 1.078997 8 H 2.149190 3.183870 2.622938 2.417146 1.083403 9 C 2.460375 2.793158 1.464636 2.127748 3.805836 10 H 2.510711 2.326500 2.063077 2.957474 4.013035 11 H 3.165576 3.535311 2.105463 2.504931 4.401326 12 H 3.164915 3.529115 2.105977 2.517129 4.408819 13 O 3.250826 2.736006 4.582914 5.170221 3.034415 14 H 3.748434 3.169549 5.018677 5.627001 3.622879 15 H 2.389239 1.636928 3.683817 4.401467 2.677645 6 7 8 9 10 6 H 0.000000 7 H 1.767294 0.000000 8 H 1.760268 1.779861 0.000000 9 C 4.158968 4.569030 4.049926 0.000000 10 H 4.450241 4.566370 4.444484 1.077603 0.000000 11 H 4.509816 5.238841 4.695561 1.082697 1.763232 12 H 4.887424 5.171929 4.422078 1.082781 1.763679 13 O 3.640722 2.101813 3.764241 5.466840 5.039102 14 H 4.385752 2.709470 4.169429 5.815188 5.340527 15 H 3.321330 2.088914 3.509713 4.417061 3.922574 11 12 13 14 15 11 H 0.000000 12 H 1.765305 0.000000 13 O 6.214604 6.089626 0.000000 14 H 6.665355 6.303111 0.969696 0.000000 15 H 5.154952 5.084987 1.145032 1.689745 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215618 0.220914 -0.057847 2 8 0 -0.253952 -0.914630 -0.192772 3 7 0 1.532534 0.439344 0.077734 4 1 0 1.861498 1.374685 0.176157 5 6 0 -0.649057 1.465864 -0.040463 6 1 0 -0.516616 2.003961 -0.973605 7 1 0 -1.680290 1.163936 0.057681 8 1 0 -0.359441 2.116433 0.776021 9 6 0 2.514342 -0.647428 0.065847 10 1 0 1.974648 -1.570563 -0.067499 11 1 0 3.214720 -0.519028 -0.749762 12 1 0 3.058737 -0.680011 1.001253 13 8 0 -2.950666 -0.510293 0.030781 14 1 0 -3.239305 -0.897093 0.871841 15 1 0 -1.890167 -0.904451 -0.145513 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9231313 1.6619939 1.3748438 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8898817445 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000393 0.000037 -0.000122 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320780. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221014730 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002365164 -0.003612773 -0.000645767 2 8 -0.000469435 -0.000280654 -0.000809023 3 7 0.001774535 0.002608257 0.000631627 4 1 -0.000108053 0.000029249 -0.000033941 5 6 0.000129603 -0.000348243 -0.000074210 6 1 -0.000120909 0.000014964 0.000043084 7 1 0.000017018 0.000072700 0.000049418 8 1 -0.000043588 0.000016773 0.000100643 9 6 0.000015229 0.000005314 0.000061054 10 1 0.000025312 -0.000014523 -0.000005559 11 1 0.000119420 0.000053241 0.000036686 12 1 0.000046961 0.000004447 0.000015907 13 8 0.078115322 -0.007687384 0.036070937 14 1 -0.000054601 -0.000198693 -0.000134680 15 1 -0.077081651 0.009337324 -0.035306176 ------------------------------------------------------------------- Cartesian Forces: Max 0.078115322 RMS 0.018115771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074913929 RMS 0.009925736 Search for a local minimum. Step number 29 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -2.88D-05 DEPred=-2.32D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-02 DXNew= 5.0454D+00 2.7479D-01 Trust test= 1.24D+00 RLast= 9.16D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00507 0.00693 0.00923 0.01231 Eigenvalues --- 0.01802 0.02427 0.03516 0.05785 0.06488 Eigenvalues --- 0.07308 0.07500 0.07881 0.08265 0.15629 Eigenvalues --- 0.16064 0.16192 0.16822 0.17255 0.17817 Eigenvalues --- 0.18955 0.22785 0.23986 0.27468 0.32122 Eigenvalues --- 0.35630 0.35768 0.35928 0.36158 0.36620 Eigenvalues --- 0.36768 0.38754 0.46522 0.47775 0.48012 Eigenvalues --- 0.53615 0.71914 0.983721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.09788510D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95687 0.53015 -0.30211 -0.14228 -0.04264 Iteration 1 RMS(Cart)= 0.01438521 RMS(Int)= 0.00033913 Iteration 2 RMS(Cart)= 0.00026890 RMS(Int)= 0.00019279 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00019279 Iteration 1 RMS(Cart)= 0.00004767 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33606 0.00024 0.00071 -0.00028 0.00043 2.33649 R2 2.53559 -0.00013 0.00012 0.00007 0.00019 2.53578 R3 2.86458 0.00011 0.00050 -0.00031 0.00018 2.86477 R4 6.14317 -0.00874 0.00089 0.00096 0.00152 6.14469 R5 3.09335 0.00980 0.00261 -0.00560 -0.00262 3.09073 R6 1.88288 -0.00001 0.00016 -0.00004 0.00012 1.88300 R7 2.76776 0.00022 0.00014 0.00000 0.00014 2.76791 R8 2.05089 0.00008 -0.00047 -0.00005 -0.00052 2.05037 R9 2.03901 0.00001 -0.00038 0.00018 -0.00020 2.03881 R10 2.04733 -0.00007 0.00076 -0.00007 0.00069 2.04803 R11 2.03638 -0.00001 0.00003 -0.00011 -0.00008 2.03630 R12 2.04600 0.00006 0.00007 0.00003 0.00010 2.04610 R13 2.04616 0.00002 -0.00006 -0.00006 -0.00012 2.04604 R14 1.83246 0.00008 -0.00010 0.00007 -0.00003 1.83243 R15 2.16380 -0.07491 0.00000 0.00000 0.00000 2.16380 A1 2.13339 0.01313 -0.00076 0.00007 0.00040 2.13379 A2 2.14003 -0.00878 0.00219 -0.00138 0.00032 2.14035 A3 0.95988 -0.01379 0.00132 -0.00270 -0.00111 0.95877 A4 2.00975 -0.00434 -0.00140 0.00131 -0.00071 2.00903 A5 2.99871 -0.00134 0.01177 -0.00322 0.00858 3.00729 A6 1.19053 0.00511 -0.00183 0.00170 -0.00023 1.19031 A7 1.95069 -0.01061 -0.00168 0.00311 0.00099 1.95168 A8 2.07927 -0.00014 0.00002 0.00011 0.00013 2.07940 A9 2.13685 0.00006 -0.00027 0.00015 -0.00013 2.13673 A10 2.06694 0.00008 0.00024 -0.00030 -0.00007 2.06687 A11 1.90469 0.00010 0.00107 0.00001 0.00107 1.90576 A12 1.89272 -0.00012 0.00153 -0.00067 0.00084 1.89356 A13 1.92765 0.00009 -0.00328 0.00015 -0.00313 1.92451 A14 1.91089 -0.00005 0.00340 -0.00020 0.00317 1.91406 A15 1.89403 -0.00007 -0.00054 0.00032 -0.00022 1.89381 A16 1.93368 0.00004 -0.00200 0.00037 -0.00164 1.93203 A17 1.87646 -0.00001 -0.00016 -0.00016 -0.00033 1.87613 A18 1.93024 0.00017 0.00048 0.00003 0.00051 1.93075 A19 1.93088 0.00003 -0.00072 -0.00010 -0.00082 1.93006 A20 1.90959 -0.00007 -0.00010 -0.00012 -0.00022 1.90937 A21 1.91020 -0.00004 0.00037 0.00034 0.00071 1.91091 A22 1.90616 -0.00008 0.00014 0.00002 0.00016 1.90632 A23 1.98590 -0.00014 0.00345 -0.00163 0.00183 1.98773 D1 3.01544 -0.00184 0.01133 -0.00420 0.00693 3.02238 D2 -0.13178 -0.00031 0.01384 -0.00430 0.00951 -0.12227 D3 0.03541 0.00104 -0.00340 -0.00107 -0.00433 0.03109 D4 3.13298 0.00153 -0.00082 -0.00051 -0.00120 3.13178 D5 0.00857 0.00154 0.00087 0.00218 0.00318 0.01175 D6 -0.00336 0.00012 -0.00319 -0.00041 -0.00361 -0.00697 D7 -3.12778 0.00014 -0.00149 0.00227 0.00077 -3.12700 D8 -1.96829 -0.00166 -0.01396 -0.01281 -0.02689 -1.99517 D9 1.19048 -0.00165 -0.01227 -0.01012 -0.02251 1.16798 D10 -1.86572 -0.00063 -0.03009 0.00317 -0.02697 -1.89269 D11 0.21475 -0.00070 -0.02455 0.00255 -0.02203 0.19272 D12 2.33673 -0.00066 -0.02809 0.00267 -0.02546 2.31126 D13 1.27061 0.00085 -0.02775 0.00308 -0.02456 1.24605 D14 -2.93211 0.00079 -0.02221 0.00246 -0.01962 -2.95173 D15 -0.81013 0.00082 -0.02575 0.00258 -0.02305 -0.83318 D16 -2.01306 -0.00008 -0.01532 0.00071 -0.01470 -2.02776 D17 0.06741 -0.00015 -0.00978 0.00009 -0.00977 0.05765 D18 2.18939 -0.00011 -0.01333 0.00021 -0.01319 2.17620 D19 1.36458 0.00078 0.00424 0.00433 0.00867 1.37325 D20 0.09305 0.00056 0.02580 0.01470 0.04053 0.13358 D21 -1.92856 -0.00098 0.01996 0.00138 0.02122 -1.90734 D22 0.00234 -0.00004 -0.01471 -0.00588 -0.02059 -0.01826 D23 2.08622 -0.00003 -0.01466 -0.00611 -0.02077 2.06545 D24 -2.08265 0.00000 -0.01464 -0.00614 -0.02078 -2.10343 D25 -3.12219 -0.00002 -0.01303 -0.00322 -0.01625 -3.13844 D26 -1.03831 -0.00001 -0.01298 -0.00345 -0.01642 -1.05473 D27 1.07600 0.00001 -0.01296 -0.00347 -0.01643 1.05957 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.040145 0.001800 NO RMS Displacement 0.014568 0.001200 NO Predicted change in Energy=-1.985909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047762 -0.209038 0.107283 2 8 0 0.263627 0.988185 -0.113592 3 7 0 1.018780 -1.053656 0.487249 4 1 0 0.791132 -2.008032 0.661141 5 6 0 -1.328813 -0.829772 -0.026477 6 1 0 -1.714459 -1.058542 0.961545 7 1 0 -1.978388 -0.119856 -0.514405 8 1 0 -1.271760 -1.750567 -0.595192 9 6 0 2.404166 -0.620486 0.683339 10 1 0 2.450769 0.430784 0.451399 11 1 0 2.710736 -0.776177 1.710044 12 1 0 3.070009 -1.165258 0.025957 13 8 0 -2.091503 1.866134 -1.192840 14 1 0 -1.942237 2.045667 -2.133992 15 1 0 -1.051815 1.739526 -0.730113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236417 0.000000 3 N 1.341875 2.258402 0.000000 4 H 2.023793 3.139393 0.996442 0.000000 5 C 1.515969 2.418352 2.413552 2.520969 0.000000 6 H 2.134677 3.042670 2.774090 2.696250 1.085010 7 H 2.121257 2.532793 3.295194 3.552092 1.078889 8 H 2.147305 3.176495 2.627534 2.429030 1.083769 9 C 2.460442 2.793712 1.464713 2.127828 3.805624 10 H 2.510425 2.326692 2.062872 2.957399 4.012806 11 H 3.159419 3.525190 2.105930 2.510487 4.397311 12 H 3.170954 3.540137 2.105419 2.511376 4.411909 13 O 3.251632 2.735363 4.584946 5.172620 3.034800 14 H 3.750613 3.172715 5.024373 5.631745 3.617466 15 H 2.388975 1.635543 3.683910 4.401844 2.678269 6 7 8 9 10 6 H 0.000000 7 H 1.768960 0.000000 8 H 1.760203 1.779064 0.000000 9 C 4.151188 4.570777 4.052673 0.000000 10 H 4.452804 4.566553 4.439692 1.077561 0.000000 11 H 4.496925 5.231330 4.703598 1.082750 1.763101 12 H 4.876254 5.183741 4.424859 1.082717 1.764033 13 O 3.652022 2.101720 3.756286 5.469403 5.039443 14 H 4.389800 2.704415 4.150763 5.825543 5.347017 15 H 3.336164 2.088628 3.499618 4.417161 3.921335 11 12 13 14 15 11 H 0.000000 12 H 1.765393 0.000000 13 O 6.202423 6.108684 0.000000 14 H 6.662550 6.332300 0.969680 0.000000 15 H 5.141976 5.098906 1.145032 1.690399 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215747 0.219936 -0.054587 2 8 0 -0.254539 -0.916641 -0.180094 3 7 0 1.533235 0.439684 0.074125 4 1 0 1.862515 1.375846 0.163962 5 6 0 -0.648723 1.465164 -0.038493 6 1 0 -0.502343 2.012972 -0.963548 7 1 0 -1.681270 1.163873 0.045600 8 1 0 -0.368166 2.106265 0.789052 9 6 0 2.515588 -0.646688 0.061472 10 1 0 1.973849 -1.572052 -0.045103 11 1 0 3.199659 -0.532626 -0.770023 12 1 0 3.078170 -0.661981 0.986428 13 8 0 -2.951965 -0.510044 0.021852 14 1 0 -3.249226 -0.880745 0.867131 15 1 0 -1.889476 -0.906332 -0.136798 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9363723 1.6609548 1.3737553 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8719007947 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000650 -0.000016 0.000116 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320752. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221034092 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002405685 -0.003299748 -0.000787203 2 8 -0.000387155 -0.000737719 -0.000741812 3 7 0.001777731 0.002765497 0.000707411 4 1 -0.000134488 0.000079241 -0.000065126 5 6 0.000362377 -0.000618677 -0.000362573 6 1 -0.000242043 0.000060735 0.000105795 7 1 -0.000000436 0.000163200 0.000162123 8 1 -0.000128772 0.000058185 0.000211399 9 6 -0.000061599 -0.000060214 0.000037689 10 1 0.000072619 0.000016144 0.000000291 11 1 0.000153455 0.000060704 0.000027705 12 1 0.000055967 0.000035511 0.000012838 13 8 0.078507126 -0.008213910 0.034717058 14 1 -0.000002962 -0.000168601 -0.000127689 15 1 -0.077566135 0.009859652 -0.033897906 ------------------------------------------------------------------- Cartesian Forces: Max 0.078507126 RMS 0.018092173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074791198 RMS 0.009909727 Search for a local minimum. Step number 30 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -1.94D-05 DEPred=-1.99D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 5.0454D+00 2.9476D-01 Trust test= 9.75D-01 RLast= 9.83D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00501 0.00678 0.00928 0.01217 Eigenvalues --- 0.01826 0.02342 0.03379 0.05784 0.06487 Eigenvalues --- 0.07315 0.07593 0.07729 0.07970 0.15602 Eigenvalues --- 0.16078 0.16232 0.16806 0.17300 0.17742 Eigenvalues --- 0.18966 0.22891 0.23941 0.27358 0.32138 Eigenvalues --- 0.35637 0.35768 0.35924 0.36142 0.36607 Eigenvalues --- 0.36761 0.38719 0.44075 0.46950 0.47836 Eigenvalues --- 0.53386 0.69723 0.996091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.11234232D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95318 0.19310 0.25017 -0.37680 -0.01965 Iteration 1 RMS(Cart)= 0.00921887 RMS(Int)= 0.00011637 Iteration 2 RMS(Cart)= 0.00007794 RMS(Int)= 0.00008908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008908 Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33649 -0.00014 0.00056 -0.00037 0.00019 2.33668 R2 2.53578 -0.00027 -0.00007 -0.00002 -0.00009 2.53569 R3 2.86477 0.00014 0.00040 -0.00045 -0.00005 2.86472 R4 6.14469 -0.00879 0.00016 0.00336 0.00337 6.14806 R5 3.09073 0.00988 0.00099 -0.00243 -0.00126 3.08946 R6 1.88300 -0.00006 0.00006 -0.00005 0.00001 1.88301 R7 2.76791 0.00023 0.00000 0.00003 0.00002 2.76793 R8 2.05037 0.00017 -0.00035 0.00010 -0.00025 2.05012 R9 2.03881 0.00003 -0.00013 0.00019 0.00006 2.03887 R10 2.04803 -0.00017 0.00041 -0.00016 0.00026 2.04828 R11 2.03630 0.00002 0.00002 -0.00006 -0.00004 2.03625 R12 2.04610 0.00006 0.00004 0.00005 0.00009 2.04619 R13 2.04604 0.00001 -0.00008 -0.00005 -0.00013 2.04591 R14 1.83243 0.00009 -0.00008 0.00009 0.00001 1.83244 R15 2.16380 -0.07479 0.00000 0.00000 0.00000 2.16380 A1 2.13379 0.01298 -0.00085 -0.00098 -0.00132 2.13248 A2 2.14035 -0.00874 0.00141 -0.00066 0.00053 2.14088 A3 0.95877 -0.01378 0.00067 -0.00253 -0.00176 0.95701 A4 2.00903 -0.00423 -0.00054 0.00164 0.00079 2.00983 A5 3.00729 -0.00172 0.00516 -0.00409 0.00105 3.00834 A6 1.19031 0.00517 -0.00046 0.00221 0.00168 1.19199 A7 1.95168 -0.01053 -0.00071 0.00320 0.00229 1.95396 A8 2.07940 -0.00019 0.00019 -0.00011 0.00008 2.07947 A9 2.13673 0.00009 -0.00043 0.00014 -0.00030 2.13643 A10 2.06687 0.00010 0.00022 -0.00005 0.00017 2.06704 A11 1.90576 0.00015 0.00067 0.00047 0.00114 1.90690 A12 1.89356 -0.00022 0.00081 -0.00135 -0.00056 1.89301 A13 1.92451 0.00026 -0.00188 0.00083 -0.00106 1.92345 A14 1.91406 -0.00012 0.00215 -0.00057 0.00156 1.91562 A15 1.89381 -0.00014 -0.00029 0.00019 -0.00010 1.89370 A16 1.93203 0.00007 -0.00137 0.00044 -0.00093 1.93110 A17 1.87613 0.00005 -0.00007 0.00008 0.00000 1.87613 A18 1.93075 0.00021 0.00016 0.00024 0.00040 1.93115 A19 1.93006 0.00004 -0.00054 -0.00008 -0.00062 1.92944 A20 1.90937 -0.00011 0.00005 -0.00033 -0.00028 1.90909 A21 1.91091 -0.00008 0.00029 0.00018 0.00047 1.91138 A22 1.90632 -0.00011 0.00011 -0.00009 0.00002 1.90634 A23 1.98773 -0.00018 0.00132 -0.00155 -0.00024 1.98749 D1 3.02238 -0.00167 0.00415 -0.00343 0.00064 3.02302 D2 -0.12227 -0.00012 0.00600 -0.00289 0.00311 -0.11916 D3 0.03109 0.00151 -0.00253 0.00029 -0.00220 0.02888 D4 3.13178 0.00151 -0.00101 -0.00055 -0.00151 3.13027 D5 0.01175 0.00150 0.00070 0.00058 0.00133 0.01308 D6 -0.00697 0.00007 -0.00275 -0.00105 -0.00380 -0.01077 D7 -3.12700 0.00006 -0.00105 0.00009 -0.00096 -3.12797 D8 -1.99517 -0.00157 -0.01101 -0.01767 -0.02873 -2.02390 D9 1.16798 -0.00158 -0.00930 -0.01653 -0.02588 1.14209 D10 -1.89269 -0.00044 -0.01779 0.00277 -0.01504 -1.90773 D11 0.19272 -0.00063 -0.01437 0.00156 -0.01282 0.17990 D12 2.31126 -0.00052 -0.01672 0.00176 -0.01497 2.29629 D13 1.24605 0.00104 -0.01606 0.00327 -0.01273 1.23332 D14 -2.95173 0.00085 -0.01264 0.00206 -0.01051 -2.96224 D15 -0.83318 0.00096 -0.01499 0.00226 -0.01267 -0.84585 D16 -2.02776 -0.00028 -0.01041 0.00035 -0.01012 -2.03788 D17 0.05765 -0.00047 -0.00699 -0.00086 -0.00790 0.04975 D18 2.17620 -0.00036 -0.00934 -0.00067 -0.01005 2.16615 D19 1.37325 0.00087 0.00393 0.00181 0.00577 1.37902 D20 0.13358 0.00050 0.01777 0.01676 0.03454 0.16812 D21 -1.90734 -0.00110 0.01178 -0.00100 0.01072 -1.89662 D22 -0.01826 -0.00002 -0.00971 -0.00705 -0.01676 -0.03501 D23 2.06545 -0.00001 -0.00960 -0.00727 -0.01687 2.04859 D24 -2.10343 0.00002 -0.00971 -0.00727 -0.01698 -2.12041 D25 -3.13844 -0.00003 -0.00801 -0.00592 -0.01393 3.13081 D26 -1.05473 -0.00001 -0.00791 -0.00614 -0.01404 -1.06877 D27 1.05957 0.00002 -0.00802 -0.00614 -0.01416 1.04541 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.033487 0.001800 NO RMS Displacement 0.009241 0.001200 NO Predicted change in Energy=-1.877958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047333 -0.210555 0.107247 2 8 0 0.264399 0.986183 -0.115628 3 7 0 1.018796 -1.054303 0.487848 4 1 0 0.791292 -2.008131 0.664935 5 6 0 -1.329089 -0.831353 -0.027505 6 1 0 -1.711006 -1.072419 0.958896 7 1 0 -1.980667 -0.117044 -0.506340 8 1 0 -1.272381 -1.745440 -0.607228 9 6 0 2.403859 -0.619810 0.683389 10 1 0 2.453113 0.427343 0.434122 11 1 0 2.705607 -0.758456 1.714010 12 1 0 3.071546 -1.176886 0.038415 13 8 0 -2.090258 1.872038 -1.188210 14 1 0 -1.946101 2.046606 -2.131096 15 1 0 -1.048440 1.741139 -0.731507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236516 0.000000 3 N 1.341830 2.257628 0.000000 4 H 2.023801 3.138919 0.996446 0.000000 5 C 1.515944 2.418761 2.414097 2.521963 0.000000 6 H 2.135385 3.048715 2.770205 2.687650 1.084878 7 H 2.120853 2.531815 3.296004 3.554132 1.078922 8 H 2.146624 3.172558 2.631797 2.438474 1.083905 9 C 2.460212 2.791941 1.464725 2.127944 3.805920 10 H 2.510286 2.324865 2.062868 2.957440 4.012788 11 H 3.154093 3.514376 2.106260 2.515322 4.395107 12 H 3.175594 3.547207 2.104946 2.506602 4.414672 13 O 3.253414 2.734882 4.586814 5.176214 3.038904 14 H 3.752164 3.173786 5.026442 5.634892 3.617796 15 H 2.390259 1.634873 3.684398 4.403600 2.681808 6 7 8 9 10 6 H 0.000000 7 H 1.769851 0.000000 8 H 1.760140 1.778629 0.000000 9 C 4.148840 4.570810 4.055549 0.000000 10 H 4.456967 4.565000 4.436744 1.077538 0.000000 11 H 4.491686 5.225182 4.710273 1.082799 1.762948 12 H 4.871447 5.190846 4.428296 1.082650 1.764255 13 O 3.663840 2.105566 3.754013 5.468938 5.036003 14 H 4.396776 2.705995 4.141942 5.826942 5.343729 15 H 3.348517 2.091075 3.495973 4.415244 3.917349 11 12 13 14 15 11 H 0.000000 12 H 1.765393 0.000000 13 O 6.192149 6.119213 0.000000 14 H 6.655194 6.346216 0.969685 0.000000 15 H 5.130439 5.107048 1.145032 1.690549 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216103 0.221425 -0.054133 2 8 0 -0.254753 -0.915393 -0.176250 3 7 0 1.534035 0.439266 0.072788 4 1 0 1.865165 1.375154 0.158644 5 6 0 -0.647481 1.467230 -0.037391 6 1 0 -0.492977 2.022077 -0.956757 7 1 0 -1.680718 1.165730 0.037384 8 1 0 -0.373168 2.101713 0.797494 9 6 0 2.514361 -0.648955 0.060285 10 1 0 1.969727 -1.574577 -0.027389 11 1 0 3.187394 -0.546870 -0.781771 12 1 0 3.089243 -0.653110 0.977687 13 8 0 -2.952705 -0.512097 0.018654 14 1 0 -3.252106 -0.875307 0.866432 15 1 0 -1.889038 -0.907951 -0.133036 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9271371 1.6610964 1.3732303 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8533709932 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000030 0.000205 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221059698 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002076670 -0.002983196 -0.000943798 2 8 -0.000569540 -0.000802072 -0.000774595 3 7 0.001634299 0.002585152 0.000796581 4 1 -0.000115513 0.000052298 -0.000077569 5 6 0.000410268 -0.000525102 -0.000458504 6 1 -0.000265989 0.000093226 0.000138610 7 1 -0.000021709 0.000150709 0.000173665 8 1 -0.000119305 0.000071064 0.000246038 9 6 -0.000065320 -0.000100704 0.000085543 10 1 0.000074075 0.000008136 0.000010831 11 1 0.000179603 0.000063585 0.000022205 12 1 0.000052861 0.000034339 -0.000003952 13 8 0.078650617 -0.008624480 0.034236991 14 1 -0.000003209 -0.000168233 -0.000125122 15 1 -0.077764467 0.010145279 -0.033326924 ------------------------------------------------------------------- Cartesian Forces: Max 0.078650617 RMS 0.018086259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074918733 RMS 0.009925292 Search for a local minimum. Step number 31 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -2.56D-05 DEPred=-1.88D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 5.0454D+00 2.2580D-01 Trust test= 1.36D+00 RLast= 7.53D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00398 0.00591 0.00925 0.01199 Eigenvalues --- 0.01810 0.02410 0.03208 0.05793 0.06566 Eigenvalues --- 0.07398 0.07517 0.07826 0.07936 0.15497 Eigenvalues --- 0.16066 0.16186 0.16769 0.17241 0.17625 Eigenvalues --- 0.18967 0.23132 0.24214 0.27317 0.32137 Eigenvalues --- 0.35638 0.35715 0.35906 0.36079 0.36557 Eigenvalues --- 0.36694 0.38008 0.42073 0.47131 0.48415 Eigenvalues --- 0.53815 0.71635 1.020631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.15152857D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25000 -0.72498 -0.48277 0.30784 -0.35009 Iteration 1 RMS(Cart)= 0.02625806 RMS(Int)= 0.00063627 Iteration 2 RMS(Cart)= 0.00065016 RMS(Int)= 0.00017541 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017541 Iteration 1 RMS(Cart)= 0.00004074 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33668 -0.00027 0.00096 -0.00035 0.00062 2.33730 R2 2.53569 -0.00015 -0.00011 -0.00006 -0.00017 2.53552 R3 2.86472 0.00007 0.00037 -0.00079 -0.00043 2.86429 R4 6.14806 -0.00872 0.00534 0.00344 0.00849 6.15655 R5 3.08946 0.00974 -0.00226 -0.00665 -0.00859 3.08088 R6 1.88301 -0.00004 0.00011 -0.00003 0.00008 1.88309 R7 2.76793 0.00024 0.00005 0.00003 0.00008 2.76801 R8 2.05012 0.00020 -0.00083 0.00010 -0.00073 2.04939 R9 2.03887 0.00004 -0.00011 0.00036 0.00025 2.03912 R10 2.04828 -0.00020 0.00097 -0.00028 0.00069 2.04897 R11 2.03625 0.00001 -0.00007 -0.00008 -0.00015 2.03610 R12 2.04619 0.00006 0.00020 0.00007 0.00028 2.04647 R13 2.04591 0.00002 -0.00029 -0.00009 -0.00037 2.04554 R14 1.83244 0.00009 -0.00007 0.00006 -0.00001 1.83243 R15 2.16380 -0.07492 0.00000 0.00000 0.00000 2.16380 A1 2.13248 0.01296 -0.00188 -0.00212 -0.00303 2.12945 A2 2.14088 -0.00886 0.00189 -0.00131 0.00020 2.14108 A3 0.95701 -0.01386 -0.00237 -0.00444 -0.00662 0.95039 A4 2.00983 -0.00410 0.00001 0.00342 0.00282 2.01265 A5 3.00834 -0.00190 0.00999 -0.00734 0.00227 3.01061 A6 1.19199 0.00515 0.00173 0.00371 0.00523 1.19722 A7 1.95396 -0.01057 0.00294 0.00541 0.00798 1.96194 A8 2.07947 -0.00022 0.00034 0.00002 0.00034 2.07981 A9 2.13643 0.00018 -0.00079 0.00004 -0.00077 2.13565 A10 2.06704 0.00004 0.00034 -0.00008 0.00024 2.06728 A11 1.90690 0.00014 0.00253 0.00044 0.00297 1.90986 A12 1.89301 -0.00018 0.00039 -0.00181 -0.00144 1.89156 A13 1.92345 0.00025 -0.00439 0.00145 -0.00295 1.92050 A14 1.91562 -0.00015 0.00521 -0.00128 0.00391 1.91953 A15 1.89370 -0.00013 -0.00052 0.00045 -0.00006 1.89364 A16 1.93110 0.00007 -0.00306 0.00075 -0.00233 1.92877 A17 1.87613 0.00005 -0.00021 0.00010 -0.00010 1.87603 A18 1.93115 0.00025 0.00087 0.00050 0.00137 1.93252 A19 1.92944 0.00002 -0.00163 -0.00038 -0.00200 1.92744 A20 1.90909 -0.00013 -0.00040 -0.00045 -0.00085 1.90824 A21 1.91138 -0.00008 0.00119 0.00028 0.00146 1.91284 A22 1.90634 -0.00012 0.00019 -0.00005 0.00014 1.90648 A23 1.98749 -0.00019 0.00151 -0.00308 -0.00157 1.98592 D1 3.02302 -0.00155 0.00786 -0.00552 0.00228 3.02530 D2 -0.11916 0.00000 0.01346 -0.00477 0.00870 -0.11046 D3 0.02888 0.00179 -0.00695 0.00084 -0.00612 0.02276 D4 3.13027 0.00150 -0.00341 -0.00018 -0.00352 3.12675 D5 0.01308 0.00148 0.00357 0.00108 0.00472 0.01780 D6 -0.01077 0.00006 -0.00862 -0.00088 -0.00950 -0.02027 D7 -3.12797 0.00004 -0.00165 0.00038 -0.00126 -3.12923 D8 -2.02390 -0.00152 -0.05846 -0.03191 -0.09043 -2.11434 D9 1.14209 -0.00154 -0.05148 -0.03065 -0.08220 1.05990 D10 -1.90773 -0.00035 -0.04671 0.00782 -0.03890 -1.94663 D11 0.17990 -0.00055 -0.03875 0.00545 -0.03330 0.14660 D12 2.29629 -0.00043 -0.04499 0.00612 -0.03886 2.25743 D13 1.23332 0.00110 -0.04149 0.00851 -0.03288 1.20044 D14 -2.96224 0.00090 -0.03352 0.00615 -0.02728 -2.98952 D15 -0.84585 0.00102 -0.03976 0.00682 -0.03284 -0.87869 D16 -2.03788 -0.00038 -0.02848 0.00349 -0.02509 -2.06297 D17 0.04975 -0.00059 -0.02052 0.00113 -0.01949 0.03026 D18 2.16615 -0.00046 -0.02675 0.00179 -0.02505 2.14109 D19 1.37902 0.00096 0.01454 0.00336 0.01790 1.39692 D20 0.16812 0.00046 0.07781 0.03139 0.10927 0.27739 D21 -1.89662 -0.00116 0.03328 -0.00164 0.03157 -1.86505 D22 -0.03501 -0.00001 -0.03928 -0.01138 -0.05066 -0.08568 D23 2.04859 0.00001 -0.03940 -0.01158 -0.05098 1.99761 D24 -2.12041 0.00004 -0.03966 -0.01156 -0.05122 -2.17164 D25 3.13081 -0.00003 -0.03235 -0.01013 -0.04248 3.08833 D26 -1.06877 -0.00001 -0.03247 -0.01033 -0.04279 -1.11157 D27 1.04541 0.00002 -0.03273 -0.01031 -0.04304 1.00237 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.100343 0.001800 NO RMS Displacement 0.026440 0.001200 NO Predicted change in Energy=-5.266998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045957 -0.215529 0.106410 2 8 0 0.264977 0.980162 -0.121922 3 7 0 1.019157 -1.056506 0.488387 4 1 0 0.792788 -2.009105 0.673592 5 6 0 -1.330067 -0.836128 -0.030766 6 1 0 -1.702243 -1.108840 0.950679 7 1 0 -1.986683 -0.110640 -0.485611 8 1 0 -1.274547 -1.732145 -0.638804 9 6 0 2.402910 -0.617530 0.683515 10 1 0 2.460127 0.415796 0.383719 11 1 0 2.689711 -0.705357 1.724092 12 1 0 3.076256 -1.209394 0.076882 13 8 0 -2.085604 1.889713 -1.173571 14 1 0 -1.956475 2.049473 -2.121245 15 1 0 -1.038261 1.744945 -0.734010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236844 0.000000 3 N 1.341741 2.255943 0.000000 4 H 2.023949 3.138016 0.996488 0.000000 5 C 1.515718 2.418964 2.415976 2.525571 0.000000 6 H 2.137054 3.063390 2.760882 2.666915 1.084492 7 H 2.119697 2.528260 3.298244 3.559970 1.079056 8 H 2.144574 3.161315 2.643507 2.464339 1.084269 9 C 2.459651 2.787850 1.464768 2.128161 3.806980 10 H 2.510715 2.322254 2.062770 2.957057 4.013063 11 H 3.137876 3.482539 2.107374 2.530143 4.388080 12 H 3.189256 3.568889 2.103419 2.491952 4.423415 13 O 3.257904 2.731022 4.591497 5.186322 3.050745 14 H 3.755317 3.174203 5.031070 5.642837 3.617897 15 H 2.392758 1.630330 3.684474 4.407605 2.691030 6 7 8 9 10 6 H 0.000000 7 H 1.772073 0.000000 8 H 1.760083 1.777607 0.000000 9 C 4.143071 4.570812 4.063814 0.000000 10 H 4.468924 4.561468 4.427978 1.077457 0.000000 11 H 4.477748 5.206260 4.727887 1.082945 1.762468 12 H 4.858774 5.211240 4.440154 1.082452 1.764938 13 O 3.694689 2.117660 3.749885 5.466424 5.026057 14 H 4.413195 2.709667 4.118651 5.829564 5.333865 15 H 3.379814 2.098667 3.486409 4.408211 3.905723 11 12 13 14 15 11 H 0.000000 12 H 1.765438 0.000000 13 O 6.159097 6.149219 0.000000 14 H 6.630441 6.385950 0.969682 0.000000 15 H 5.093528 5.129807 1.145032 1.691234 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217171 0.226081 -0.052281 2 8 0 -0.256762 -0.910816 -0.164695 3 7 0 1.536507 0.437760 0.069429 4 1 0 1.873449 1.372541 0.144557 5 6 0 -0.643746 1.473441 -0.034504 6 1 0 -0.468634 2.045508 -0.939047 7 1 0 -1.678557 1.171910 0.016543 8 1 0 -0.385457 2.090970 0.818481 9 6 0 2.510622 -0.656073 0.056206 10 1 0 1.958633 -1.580864 0.024840 11 1 0 3.149278 -0.589974 -0.815871 12 1 0 3.122143 -0.628348 0.948942 13 8 0 -2.953873 -0.518653 0.009317 14 1 0 -3.259073 -0.859201 0.864397 15 1 0 -1.886541 -0.911802 -0.122346 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9001588 1.6620478 1.3720907 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8177335561 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000611 -0.000145 0.000632 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221115672 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001310035 -0.002004756 -0.001396492 2 8 -0.000685201 -0.001090415 -0.000738178 3 7 0.001150161 0.002135790 0.001034762 4 1 -0.000101855 0.000022043 -0.000103117 5 6 0.000545251 -0.000407640 -0.000756759 6 1 -0.000347182 0.000146970 0.000240121 7 1 -0.000028835 0.000137458 0.000229862 8 1 -0.000145958 0.000088516 0.000351831 9 6 -0.000106629 -0.000162560 0.000152083 10 1 0.000132799 0.000021458 0.000037650 11 1 0.000227091 0.000062412 -0.000001256 12 1 0.000050965 0.000045735 -0.000044196 13 8 0.078809824 -0.009932245 0.032820247 14 1 0.000032453 -0.000147489 -0.000120945 15 1 -0.078222849 0.011084722 -0.031705614 ------------------------------------------------------------------- Cartesian Forces: Max 0.078809824 RMS 0.018044540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075060216 RMS 0.009941406 Search for a local minimum. Step number 32 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 DE= -5.60D-05 DEPred=-5.27D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D+00 6.7579D-01 Trust test= 1.06D+00 RLast= 2.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00360 0.00587 0.00927 0.01195 Eigenvalues --- 0.01813 0.02489 0.03073 0.05809 0.06625 Eigenvalues --- 0.07115 0.07525 0.07811 0.07970 0.15465 Eigenvalues --- 0.16060 0.16192 0.16742 0.17226 0.17631 Eigenvalues --- 0.18967 0.22972 0.24017 0.27251 0.32145 Eigenvalues --- 0.35530 0.35639 0.35875 0.36013 0.36415 Eigenvalues --- 0.36659 0.37436 0.40812 0.47036 0.48068 Eigenvalues --- 0.53701 0.70169 1.002811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.17605364D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27663 -0.27930 0.82156 -1.22756 0.40867 Iteration 1 RMS(Cart)= 0.01568834 RMS(Int)= 0.00026610 Iteration 2 RMS(Cart)= 0.00025069 RMS(Int)= 0.00012676 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012676 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33730 -0.00066 0.00046 -0.00073 -0.00026 2.33704 R2 2.53552 -0.00004 -0.00001 -0.00007 -0.00007 2.53545 R3 2.86429 -0.00001 -0.00011 -0.00067 -0.00077 2.86352 R4 6.15655 -0.00857 0.00356 0.00262 0.00600 6.16255 R5 3.08088 0.00948 -0.00473 -0.00528 -0.00981 3.07107 R6 1.88309 -0.00002 0.00009 -0.00003 0.00006 1.88316 R7 2.76801 0.00030 0.00001 0.00021 0.00022 2.76823 R8 2.04939 0.00030 -0.00034 0.00028 -0.00006 2.04934 R9 2.03912 0.00001 -0.00002 0.00033 0.00031 2.03943 R10 2.04897 -0.00028 0.00044 -0.00043 0.00001 2.04898 R11 2.03610 0.00002 -0.00006 0.00001 -0.00006 2.03604 R12 2.04647 0.00005 0.00014 0.00006 0.00020 2.04667 R13 2.04554 0.00003 -0.00016 -0.00006 -0.00022 2.04532 R14 1.83243 0.00010 -0.00001 0.00002 0.00002 1.83245 R15 2.16380 -0.07506 0.00000 0.00000 0.00000 2.16380 A1 2.12945 0.01270 0.00057 -0.00272 -0.00148 2.12796 A2 2.14108 -0.00897 -0.00035 -0.00092 -0.00148 2.13960 A3 0.95039 -0.01398 -0.00299 -0.00377 -0.00661 0.94379 A4 2.01265 -0.00373 -0.00022 0.00363 0.00295 2.01560 A5 3.01061 -0.00245 0.00582 -0.00505 0.00041 3.01102 A6 1.19722 0.00518 0.00146 0.00310 0.00433 1.20154 A7 1.96194 -0.01077 0.00323 0.00484 0.00784 1.96978 A8 2.07981 -0.00029 0.00009 -0.00022 -0.00013 2.07968 A9 2.13565 0.00035 -0.00012 -0.00002 -0.00015 2.13550 A10 2.06728 -0.00006 -0.00006 0.00026 0.00020 2.06747 A11 1.90986 0.00012 0.00127 0.00011 0.00138 1.91125 A12 1.89156 -0.00018 0.00002 -0.00188 -0.00186 1.88971 A13 1.92050 0.00032 -0.00211 0.00235 0.00023 1.92073 A14 1.91953 -0.00020 0.00219 -0.00219 -0.00001 1.91953 A15 1.89364 -0.00014 -0.00022 0.00037 0.00015 1.89379 A16 1.92877 0.00008 -0.00111 0.00124 0.00012 1.92890 A17 1.87603 0.00013 -0.00016 0.00063 0.00048 1.87651 A18 1.93252 0.00031 0.00065 0.00071 0.00136 1.93388 A19 1.92744 -0.00003 -0.00094 -0.00046 -0.00140 1.92604 A20 1.90824 -0.00018 -0.00035 -0.00065 -0.00100 1.90724 A21 1.91284 -0.00012 0.00071 -0.00006 0.00065 1.91350 A22 1.90648 -0.00013 0.00008 -0.00017 -0.00009 1.90639 A23 1.98592 -0.00022 0.00006 -0.00271 -0.00266 1.98327 D1 3.02530 -0.00124 0.00535 0.00019 0.00551 3.03081 D2 -0.11046 0.00029 0.00726 0.00026 0.00754 -0.10291 D3 0.02276 0.00253 -0.00344 0.00297 -0.00050 0.02226 D4 3.12675 0.00147 -0.00159 0.00053 -0.00101 3.12574 D5 0.01780 0.00142 0.00208 -0.00003 0.00210 0.01990 D6 -0.02027 0.00003 -0.00337 0.00045 -0.00292 -0.02320 D7 -3.12923 -0.00003 0.00031 -0.00011 0.00019 -3.12904 D8 -2.11434 -0.00137 -0.03710 -0.03570 -0.07284 -2.18718 D9 1.05990 -0.00143 -0.03343 -0.03626 -0.06973 0.99017 D10 -1.94663 -0.00010 -0.02165 0.01181 -0.00981 -1.95644 D11 0.14660 -0.00037 -0.01824 0.00810 -0.01012 0.13648 D12 2.25743 -0.00020 -0.02088 0.00987 -0.01099 2.24645 D13 1.20044 0.00128 -0.01985 0.01190 -0.00789 1.19255 D14 -2.98952 0.00101 -0.01645 0.00818 -0.00819 -2.99771 D15 -0.87869 0.00118 -0.01909 0.00995 -0.00906 -0.88775 D16 -2.06297 -0.00065 -0.01190 0.00991 -0.00209 -2.06506 D17 0.03026 -0.00092 -0.00850 0.00620 -0.00240 0.02786 D18 2.14109 -0.00075 -0.01114 0.00797 -0.00326 2.13783 D19 1.39692 0.00116 0.00815 -0.00086 0.00725 1.40417 D20 0.27739 0.00036 0.04832 0.03375 0.08214 0.35953 D21 -1.86505 -0.00131 0.01786 -0.00323 0.01460 -1.85046 D22 -0.08568 0.00001 -0.02340 -0.01006 -0.03346 -0.11914 D23 1.99761 0.00006 -0.02354 -0.01006 -0.03360 1.96401 D24 -2.17164 0.00009 -0.02363 -0.01011 -0.03374 -2.20538 D25 3.08833 -0.00004 -0.01975 -0.01061 -0.03037 3.05796 D26 -1.11157 0.00001 -0.01989 -0.01061 -0.03051 -1.14207 D27 1.00237 0.00003 -0.01999 -0.01066 -0.03065 0.97172 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.068247 0.001800 NO RMS Displacement 0.015716 0.001200 NO Predicted change in Energy=-3.668809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044530 -0.220625 0.104589 2 8 0 0.262302 0.974744 -0.125876 3 7 0 1.019989 -1.058531 0.487419 4 1 0 0.795722 -2.011094 0.675527 5 6 0 -1.330947 -0.841148 -0.033901 6 1 0 -1.701971 -1.121645 0.945753 7 1 0 -1.987803 -0.111426 -0.481963 8 1 0 -1.276543 -1.732145 -0.649383 9 6 0 2.402399 -0.615145 0.682969 10 1 0 2.464850 0.407938 0.350930 11 1 0 2.679443 -0.669242 1.728588 12 1 0 3.079954 -1.227900 0.102539 13 8 0 -2.081953 1.901840 -1.163424 14 1 0 -1.958395 2.055691 -2.112825 15 1 0 -1.033572 1.747603 -0.729596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236708 0.000000 3 N 1.341702 2.254867 0.000000 4 H 2.023867 3.137198 0.996523 0.000000 5 C 1.515309 2.417513 2.417835 2.528790 0.000000 6 H 2.137676 3.066204 2.761000 2.665072 1.084463 7 H 2.118099 2.523794 3.299018 3.563219 1.079219 8 H 2.144387 3.157428 2.649553 2.475374 1.084275 9 C 2.459618 2.786035 1.464885 2.128413 3.808261 10 H 2.512713 2.323753 2.063197 2.956869 4.014521 11 H 3.127523 3.461834 2.108515 2.541242 4.383964 12 H 3.198188 3.583709 2.102444 2.481819 4.429925 13 O 3.261080 2.726086 4.594684 5.193631 3.060036 14 H 3.756361 3.169844 5.032933 5.647903 3.620400 15 H 2.394178 1.625140 3.684104 4.410044 2.697046 6 7 8 9 10 6 H 0.000000 7 H 1.772178 0.000000 8 H 1.760159 1.777822 0.000000 9 C 4.143845 4.569975 4.069086 0.000000 10 H 4.478374 4.559558 4.424771 1.077427 0.000000 11 H 4.473733 5.194312 4.736489 1.083051 1.761906 12 H 4.856861 5.222098 4.449574 1.082335 1.765225 13 O 3.706006 2.127556 3.757496 5.463863 5.019803 14 H 4.417706 2.712374 4.117559 5.828066 5.324497 15 H 3.389120 2.104249 3.489142 4.402706 3.898871 11 12 13 14 15 11 H 0.000000 12 H 1.765374 0.000000 13 O 6.135560 6.167918 0.000000 14 H 6.609937 6.408960 0.969690 0.000000 15 H 5.066586 5.144624 1.145032 1.692199 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218064 0.230164 -0.050103 2 8 0 -0.259711 -0.905495 -0.157139 3 7 0 1.538645 0.436110 0.067449 4 1 0 1.880091 1.369687 0.137494 5 6 0 -0.640635 1.478557 -0.032410 6 1 0 -0.462129 2.053663 -0.934323 7 1 0 -1.675737 1.176631 0.013614 8 1 0 -0.385582 2.093073 0.823728 9 6 0 2.507725 -0.662327 0.053005 10 1 0 1.951854 -1.585268 0.059005 11 1 0 3.122654 -0.621081 -0.837590 12 1 0 3.143494 -0.614977 0.927650 13 8 0 -2.954164 -0.523964 0.003802 14 1 0 -3.260666 -0.854245 0.862446 15 1 0 -1.884419 -0.912950 -0.120425 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8786187 1.6630301 1.3714608 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8066625581 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 -0.000215 0.000503 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221166095 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952691 -0.001709025 -0.001524585 2 8 -0.000303227 -0.000762096 -0.000620672 3 7 0.000791096 0.001818751 0.001083170 4 1 -0.000064116 0.000017144 -0.000069686 5 6 0.000422462 -0.000333941 -0.000747480 6 1 -0.000297013 0.000137812 0.000235781 7 1 -0.000030990 0.000094181 0.000225468 8 1 -0.000138240 0.000078157 0.000338912 9 6 -0.000122459 -0.000146620 0.000149045 10 1 0.000119083 0.000035410 0.000030898 11 1 0.000179747 0.000022332 -0.000012599 12 1 0.000029602 0.000045054 -0.000070308 13 8 0.078448219 -0.010815291 0.032357367 14 1 0.000163164 -0.000133590 -0.000063140 15 1 -0.078244637 0.011651721 -0.031312171 ------------------------------------------------------------------- Cartesian Forces: Max 0.078448219 RMS 0.017993971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075007986 RMS 0.009930146 Search for a local minimum. Step number 33 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 DE= -5.04D-05 DEPred=-3.67D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D+00 4.6767D-01 Trust test= 1.37D+00 RLast= 1.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00319 0.00584 0.00921 0.01173 Eigenvalues --- 0.01835 0.02538 0.03055 0.05819 0.06598 Eigenvalues --- 0.07140 0.07577 0.07892 0.09013 0.15351 Eigenvalues --- 0.16028 0.16157 0.16702 0.17122 0.17696 Eigenvalues --- 0.18966 0.22913 0.23988 0.27331 0.32134 Eigenvalues --- 0.34861 0.35635 0.35851 0.35975 0.36308 Eigenvalues --- 0.36613 0.37021 0.40515 0.47044 0.48036 Eigenvalues --- 0.53944 0.71066 0.989431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.15867832D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.22636 -2.43559 0.00000 0.10979 0.09944 Iteration 1 RMS(Cart)= 0.03072044 RMS(Int)= 0.00276947 Iteration 2 RMS(Cart)= 0.00128621 RMS(Int)= 0.00042335 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00042333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042333 Iteration 1 RMS(Cart)= 0.00004382 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33704 -0.00032 -0.00078 0.00105 0.00025 2.33729 R2 2.53545 -0.00012 -0.00013 -0.00066 -0.00079 2.53466 R3 2.86352 0.00004 -0.00164 -0.00059 -0.00222 2.86130 R4 6.16255 -0.00854 0.01073 0.00399 0.01502 6.17757 R5 3.07107 0.00944 -0.01951 -0.00550 -0.02536 3.04571 R6 1.88316 -0.00002 0.00011 0.00007 0.00018 1.88334 R7 2.76823 0.00019 0.00045 -0.00025 0.00020 2.76843 R8 2.04934 0.00028 0.00013 0.00012 0.00025 2.04959 R9 2.03943 -0.00001 0.00064 0.00027 0.00091 2.04034 R10 2.04898 -0.00026 -0.00024 -0.00030 -0.00054 2.04844 R11 2.03604 0.00003 -0.00008 0.00000 -0.00008 2.03597 R12 2.04667 0.00003 0.00036 -0.00001 0.00035 2.04702 R13 2.04532 0.00003 -0.00038 -0.00008 -0.00046 2.04486 R14 1.83245 0.00006 0.00004 0.00002 0.00006 1.83250 R15 2.16380 -0.07501 0.00000 0.00000 0.00000 2.16380 A1 2.12796 0.01234 -0.00243 -0.00465 -0.00812 2.11985 A2 2.13960 -0.00883 -0.00348 0.00084 -0.00239 2.13721 A3 0.94379 -0.01393 -0.01284 -0.00354 -0.01660 0.92719 A4 2.01560 -0.00351 0.00589 0.00382 0.01050 2.02610 A5 3.01102 -0.00275 -0.00063 -0.00759 -0.01002 3.00101 A6 1.20154 0.00527 0.00821 0.00482 0.01341 1.21495 A7 1.96978 -0.01105 0.01521 0.00307 0.01867 1.98845 A8 2.07968 -0.00023 -0.00039 0.00054 0.00015 2.07983 A9 2.13550 0.00031 -0.00011 -0.00051 -0.00061 2.13489 A10 2.06747 -0.00008 0.00036 -0.00002 0.00034 2.06781 A11 1.91125 0.00007 0.00211 -0.00052 0.00158 1.91283 A12 1.88971 -0.00012 -0.00380 -0.00107 -0.00486 1.88484 A13 1.92073 0.00030 0.00167 0.00163 0.00330 1.92404 A14 1.91953 -0.00018 -0.00147 -0.00121 -0.00269 1.91684 A15 1.89379 -0.00012 0.00039 0.00027 0.00064 1.89443 A16 1.92890 0.00006 0.00112 0.00090 0.00203 1.93093 A17 1.87651 0.00013 0.00112 0.00048 0.00160 1.87810 A18 1.93388 0.00024 0.00261 -0.00006 0.00255 1.93643 A19 1.92604 -0.00005 -0.00248 -0.00095 -0.00343 1.92261 A20 1.90724 -0.00014 -0.00197 0.00022 -0.00175 1.90549 A21 1.91350 -0.00010 0.00098 0.00015 0.00113 1.91463 A22 1.90639 -0.00009 -0.00025 0.00017 -0.00008 1.90631 A23 1.98327 -0.00039 -0.00572 -0.00611 -0.01183 1.97143 D1 3.03081 -0.00137 0.01096 -0.00267 0.00917 3.03998 D2 -0.10291 0.00021 0.01338 -0.00328 0.01021 -0.09270 D3 0.02226 0.00253 0.00105 0.00188 0.00200 0.02426 D4 3.12574 0.00147 -0.00108 -0.00189 -0.00344 3.12230 D5 0.01990 0.00141 0.00310 -0.00223 0.00039 0.02029 D6 -0.02320 -0.00003 -0.00337 -0.00132 -0.00447 -0.02767 D7 -3.12904 -0.00009 0.00081 -0.00166 -0.00064 -3.12968 D8 -2.18718 -0.00131 -0.13457 -0.04036 -0.17466 -2.36184 D9 0.99017 -0.00137 -0.13039 -0.04070 -0.17083 0.81933 D10 -1.95644 -0.00008 -0.00788 0.01187 0.00396 -1.95248 D11 0.13648 -0.00033 -0.01070 0.00946 -0.00127 0.13521 D12 2.24645 -0.00016 -0.01067 0.01087 0.00016 2.24661 D13 1.19255 0.00133 -0.00557 0.01133 0.00502 1.19757 D14 -2.99771 0.00108 -0.00839 0.00891 -0.00021 -2.99792 D15 -0.88775 0.00126 -0.00836 0.01033 0.00123 -0.88652 D16 -2.06506 -0.00077 0.00418 0.00788 0.01282 -2.05224 D17 0.02786 -0.00102 0.00136 0.00546 0.00759 0.03545 D18 2.13783 -0.00085 0.00139 0.00688 0.00903 2.14685 D19 1.40417 0.00113 0.01032 -0.00181 0.00807 1.41224 D20 0.35953 0.00027 0.14875 0.03416 0.18283 0.54236 D21 -1.85046 -0.00138 0.02154 -0.00620 0.01586 -1.83460 D22 -0.11914 0.00003 -0.05835 -0.00579 -0.06414 -0.18328 D23 1.96401 0.00009 -0.05855 -0.00526 -0.06381 1.90019 D24 -2.20538 0.00010 -0.05879 -0.00573 -0.06452 -2.26990 D25 3.05796 -0.00003 -0.05419 -0.00614 -0.06033 2.99763 D26 -1.14207 0.00003 -0.05439 -0.00561 -0.06000 -1.20208 D27 0.97172 0.00004 -0.05463 -0.00608 -0.06071 0.91102 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.140905 0.001800 NO RMS Displacement 0.031327 0.001200 NO Predicted change in Energy=-2.828178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037355 -0.236740 0.102795 2 8 0 0.252098 0.959600 -0.126172 3 7 0 1.021734 -1.064114 0.484231 4 1 0 0.807240 -2.018324 0.675875 5 6 0 -1.336493 -0.857264 -0.038934 6 1 0 -1.712269 -1.136407 0.939442 7 1 0 -1.989578 -0.122996 -0.486246 8 1 0 -1.284072 -1.747636 -0.654986 9 6 0 2.399532 -0.605399 0.677759 10 1 0 2.467704 0.395933 0.286033 11 1 0 2.660095 -0.594679 1.729133 12 1 0 3.085882 -1.252176 0.147171 13 8 0 -2.067768 1.930261 -1.145856 14 1 0 -1.940632 2.076831 -2.095966 15 1 0 -1.022826 1.752022 -0.712931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236839 0.000000 3 N 1.341284 2.249522 0.000000 4 H 2.023656 3.133607 0.996620 0.000000 5 C 1.514132 2.415000 2.424402 2.540592 0.000000 6 H 2.137888 3.063906 2.772583 2.682381 1.084596 7 H 2.113851 2.515309 3.300837 3.572812 1.079702 8 H 2.145509 3.157308 2.661157 2.493602 1.083988 9 C 2.458937 2.776148 1.464991 2.128791 3.812475 10 H 2.518024 2.323046 2.064424 2.955969 4.018460 11 H 3.106745 3.414146 2.110540 2.563043 4.378097 12 H 3.213502 3.605135 2.099924 2.461447 4.443871 13 O 3.269031 2.713617 4.600922 5.213031 3.087123 14 H 3.754943 3.152199 5.029768 5.657225 3.633906 15 H 2.396782 1.611722 3.680223 4.415136 2.713121 6 7 8 9 10 6 H 0.000000 7 H 1.771013 0.000000 8 H 1.760441 1.779233 0.000000 9 C 4.154197 4.566388 4.080423 0.000000 10 H 4.499687 4.553357 4.422242 1.077386 0.000000 11 H 4.476008 5.172026 4.750767 1.083234 1.760927 12 H 4.864499 5.237991 4.470507 1.082091 1.765698 13 O 3.725493 2.158023 3.792368 5.450863 4.997497 14 H 4.426144 2.726322 4.139328 5.807317 5.285146 15 H 3.398336 2.121717 3.509873 4.382235 3.875655 11 12 13 14 15 11 H 0.000000 12 H 1.765277 0.000000 13 O 6.082234 6.193539 0.000000 14 H 6.552484 6.432713 0.969720 0.000000 15 H 5.003458 5.162021 1.145031 1.691347 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220166 0.244452 -0.046480 2 8 0 -0.265615 -0.888413 -0.148485 3 7 0 1.543714 0.431097 0.064990 4 1 0 1.899589 1.359843 0.128525 5 6 0 -0.632536 1.495516 -0.028146 6 1 0 -0.459841 2.066766 -0.933793 7 1 0 -1.667733 1.192869 0.022129 8 1 0 -0.373408 2.113492 0.823904 9 6 0 2.495855 -0.682164 0.048345 10 1 0 1.930190 -1.595964 0.124193 11 1 0 3.064870 -0.691387 -0.873356 12 1 0 3.176080 -0.603618 0.886227 13 8 0 -2.952923 -0.540539 -0.003309 14 1 0 -3.251421 -0.861343 0.861757 15 1 0 -1.876932 -0.913552 -0.122472 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7909446 1.6686618 1.3712620 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8042860161 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000645 -0.000561 0.001304 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221226185 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000925673 0.000094019 -0.001621963 2 8 -0.000243143 -0.000124755 -0.000552177 3 7 -0.000552282 0.000113668 0.001182782 4 1 0.000063997 -0.000019415 -0.000013647 5 6 0.000194979 -0.000020767 -0.000533904 6 1 -0.000145598 0.000078959 0.000171900 7 1 0.000016700 0.000024928 0.000208363 8 1 -0.000065273 0.000051194 0.000230939 9 6 -0.000051964 -0.000082512 0.000114349 10 1 0.000073674 -0.000004139 0.000058012 11 1 0.000066677 -0.000046680 -0.000034550 12 1 0.000027107 0.000024973 -0.000088427 13 8 0.077456882 -0.013072306 0.032057013 14 1 0.000089016 -0.000052704 -0.000108825 15 1 -0.077856445 0.013035538 -0.031069864 ------------------------------------------------------------------- Cartesian Forces: Max 0.077856445 RMS 0.017889256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075072703 RMS 0.009932827 Search for a local minimum. Step number 34 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 DE= -6.01D-05 DEPred=-2.83D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D+00 1.0369D+00 Trust test= 2.12D+00 RLast= 3.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00277 0.00583 0.00912 0.01135 Eigenvalues --- 0.01769 0.02260 0.03267 0.05799 0.06531 Eigenvalues --- 0.07092 0.07577 0.07886 0.09832 0.15405 Eigenvalues --- 0.15983 0.16147 0.16720 0.17055 0.17717 Eigenvalues --- 0.18963 0.22877 0.23924 0.27226 0.32105 Eigenvalues --- 0.34250 0.35633 0.35847 0.35965 0.36266 Eigenvalues --- 0.36561 0.36965 0.40462 0.47039 0.47960 Eigenvalues --- 0.53942 0.70664 0.971531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.22528424D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.06780 5.73725 -8.33368 8.08511 -4.42088 Iteration 1 RMS(Cart)= 0.01861478 RMS(Int)= 0.00078379 Iteration 2 RMS(Cart)= 0.00062521 RMS(Int)= 0.00013491 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00013490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013490 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33729 0.00012 -0.00289 0.00150 -0.00139 2.33590 R2 2.53466 0.00008 0.00075 -0.00025 0.00050 2.53516 R3 2.86130 -0.00006 0.00013 0.00058 0.00072 2.86201 R4 6.17757 -0.00813 -0.00423 -0.00008 -0.00426 6.17331 R5 3.04571 0.00903 0.00715 0.00239 0.00947 3.05518 R6 1.88334 0.00000 -0.00015 0.00002 -0.00013 1.88321 R7 2.76843 0.00008 0.00063 -0.00113 -0.00050 2.76793 R8 2.04959 0.00019 0.00104 0.00007 0.00112 2.05071 R9 2.04034 -0.00008 -0.00019 0.00003 -0.00016 2.04018 R10 2.04844 -0.00018 -0.00075 -0.00020 -0.00094 2.04750 R11 2.03597 -0.00002 0.00019 -0.00002 0.00017 2.03613 R12 2.04702 -0.00002 -0.00004 -0.00009 -0.00013 2.04688 R13 2.04486 0.00005 0.00028 -0.00002 0.00026 2.04511 R14 1.83250 0.00011 0.00008 -0.00020 -0.00012 1.83239 R15 2.16380 -0.07507 0.00000 0.00000 0.00000 2.16380 A1 2.11985 0.01205 0.00702 0.00136 0.00808 2.12793 A2 2.13721 -0.00885 -0.00274 0.00083 -0.00186 2.13535 A3 0.92719 -0.01413 0.00338 0.00183 0.00506 0.93224 A4 2.02610 -0.00321 -0.00425 -0.00216 -0.00619 2.01991 A5 3.00101 -0.00298 0.00893 0.00521 0.01350 3.01451 A6 1.21495 0.00544 -0.00586 -0.00112 -0.00685 1.20810 A7 1.98845 -0.01161 -0.00244 -0.00407 -0.00644 1.98201 A8 2.07983 -0.00010 -0.00167 0.00151 -0.00015 2.07968 A9 2.13489 0.00031 0.00144 -0.00025 0.00120 2.13609 A10 2.06781 -0.00022 0.00042 -0.00123 -0.00080 2.06701 A11 1.91283 -0.00003 -0.00107 -0.00232 -0.00341 1.90943 A12 1.88484 -0.00006 -0.00064 0.00238 0.00173 1.88657 A13 1.92404 0.00017 0.00369 -0.00052 0.00316 1.92719 A14 1.91684 -0.00010 -0.00457 -0.00030 -0.00490 1.91194 A15 1.89443 -0.00006 -0.00022 -0.00007 -0.00031 1.89413 A16 1.93093 0.00006 0.00280 0.00078 0.00359 1.93451 A17 1.87810 0.00011 0.00091 -0.00103 -0.00012 1.87798 A18 1.93643 0.00007 0.00038 -0.00087 -0.00049 1.93594 A19 1.92261 -0.00003 0.00176 -0.00038 0.00139 1.92400 A20 1.90549 -0.00006 -0.00090 0.00141 0.00050 1.90599 A21 1.91463 -0.00007 -0.00144 0.00017 -0.00127 1.91337 A22 1.90631 -0.00003 -0.00074 0.00070 -0.00004 1.90628 A23 1.97143 -0.00019 0.00493 -0.00411 0.00082 1.97226 D1 3.03998 -0.00126 0.01040 0.00770 0.01835 3.05833 D2 -0.09270 0.00014 0.00617 0.00412 0.01032 -0.08238 D3 0.02426 0.00245 0.00820 0.00267 0.01062 0.03488 D4 3.12230 0.00130 0.00518 0.00013 0.00516 3.12746 D5 0.02029 0.00125 -0.00200 -0.00110 -0.00326 0.01702 D6 -0.02767 -0.00005 0.00911 0.00351 0.01271 -0.01496 D7 -3.12968 -0.00010 0.00193 0.00227 0.00428 -3.12540 D8 -2.36184 -0.00110 0.05075 -0.00150 0.04932 -2.31252 D9 0.81933 -0.00115 0.04356 -0.00273 0.04090 0.86023 D10 -1.95248 -0.00010 0.02601 0.00335 0.02933 -1.92316 D11 0.13521 -0.00026 0.01945 0.00307 0.02249 0.15770 D12 2.24661 -0.00012 0.02472 0.00520 0.02989 2.27650 D13 1.19757 0.00115 0.02199 -0.00007 0.02169 1.21927 D14 -2.99792 0.00099 0.01542 -0.00035 0.01486 -2.98306 D15 -0.88652 0.00113 0.02070 0.00179 0.02225 -0.86426 D16 -2.05224 -0.00080 0.02376 0.00441 0.02843 -2.02381 D17 0.03545 -0.00097 0.01720 0.00413 0.02159 0.05705 D18 2.14685 -0.00082 0.02248 0.00626 0.02899 2.17584 D19 1.41224 0.00117 -0.01483 -0.01119 -0.02613 1.38611 D20 0.54236 0.00011 -0.05935 -0.00669 -0.06607 0.47629 D21 -1.83460 -0.00128 -0.01708 -0.00987 -0.02681 -1.86141 D22 -0.18328 0.00006 0.02379 0.01079 0.03457 -0.14871 D23 1.90019 0.00010 0.02346 0.01136 0.03482 1.93502 D24 -2.26990 0.00009 0.02396 0.01142 0.03538 -2.23452 D25 2.99763 0.00001 0.01668 0.00951 0.02619 3.02382 D26 -1.20208 0.00005 0.01636 0.01008 0.02644 -1.17564 D27 0.91102 0.00004 0.01686 0.01014 0.02700 0.93802 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.069023 0.001800 NO RMS Displacement 0.019086 0.001200 NO Predicted change in Energy=-4.149723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043215 -0.230674 0.095221 2 8 0 0.254385 0.965047 -0.136318 3 7 0 1.022136 -1.061614 0.483820 4 1 0 0.803334 -2.015616 0.671235 5 6 0 -1.331155 -0.852105 -0.041429 6 1 0 -1.713353 -1.101877 0.943036 7 1 0 -1.981627 -0.127947 -0.508395 8 1 0 -1.278734 -1.759742 -0.630830 9 6 0 2.401648 -0.610726 0.681465 10 1 0 2.468762 0.401498 0.318352 11 1 0 2.668640 -0.631204 1.731008 12 1 0 3.084666 -1.241630 0.127693 13 8 0 -2.080904 1.916171 -1.150176 14 1 0 -1.944840 2.078438 -2.096427 15 1 0 -1.038170 1.750896 -0.706907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236103 0.000000 3 N 1.341551 2.254189 0.000000 4 H 2.023758 3.136533 0.996554 0.000000 5 C 1.514511 2.413500 2.420281 2.533317 0.000000 6 H 2.136192 3.051094 2.774059 2.691191 1.085187 7 H 2.115393 2.516511 3.298305 3.565225 1.079618 8 H 2.147731 3.165354 2.650251 2.468978 1.083489 9 C 2.459742 2.786139 1.464724 2.128011 3.809811 10 H 2.516488 2.329760 2.064172 2.956454 4.017504 11 H 3.119148 3.444351 2.109907 2.553249 4.380490 12 H 3.205232 3.598557 2.100776 2.469609 4.436193 13 O 3.266777 2.717741 4.600653 5.205317 3.074865 14 H 3.753355 3.149326 5.031953 5.654529 3.631488 15 H 2.395709 1.616734 3.684143 4.413279 2.702650 6 7 8 9 10 6 H 0.000000 7 H 1.768378 0.000000 8 H 1.760322 1.780956 0.000000 9 C 4.152455 4.567487 4.072784 0.000000 10 H 4.487812 4.557388 4.428954 1.077475 0.000000 11 H 4.477086 5.185863 4.736416 1.083164 1.761255 12 H 4.868809 5.226109 4.459042 1.082227 1.765094 13 O 3.691239 2.144798 3.798096 5.461995 5.015005 14 H 4.405261 2.718701 4.162126 5.817237 5.303128 15 H 3.364000 2.111770 3.519693 4.397407 3.894946 11 12 13 14 15 11 H 0.000000 12 H 1.765309 0.000000 13 O 6.111343 6.187711 0.000000 14 H 6.578420 6.423822 0.969657 0.000000 15 H 5.035700 5.162320 1.145031 1.691183 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219670 0.235788 -0.042213 2 8 0 -0.266723 -0.896056 -0.143709 3 7 0 1.542476 0.432515 0.063816 4 1 0 1.890989 1.363701 0.131281 5 6 0 -0.634316 1.486490 -0.028247 6 1 0 -0.479409 2.039077 -0.949269 7 1 0 -1.668675 1.185431 0.042746 8 1 0 -0.359878 2.122339 0.805015 9 6 0 2.503925 -0.672346 0.046112 10 1 0 1.944273 -1.591995 0.090701 11 1 0 3.093339 -0.657633 -0.862524 12 1 0 3.164831 -0.607193 0.900615 13 8 0 -2.955975 -0.529468 -0.003521 14 1 0 -3.253491 -0.868953 0.854657 15 1 0 -1.883396 -0.907775 -0.136016 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8515433 1.6637899 1.3701242 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7972124016 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000013 -0.000390 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221266140 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001121690 -0.001907065 -0.000954335 2 8 0.000848088 0.000217602 -0.000201523 3 7 0.000377841 0.001439332 0.000651428 4 1 -0.000105421 0.000065806 0.000046788 5 6 -0.000269001 0.000051501 -0.000032223 6 1 0.000012838 0.000006973 -0.000037769 7 1 0.000048726 -0.000092101 0.000078419 8 1 -0.000051896 -0.000008717 -0.000017270 9 6 0.000092430 -0.000003944 0.000022460 10 1 0.000011234 0.000043728 0.000035094 11 1 0.000032080 -0.000057445 -0.000029807 12 1 0.000084191 0.000049329 -0.000054145 13 8 0.077424299 -0.011865165 0.033238107 14 1 0.000211765 -0.000078785 -0.000112338 15 1 -0.077595483 0.012138951 -0.032632885 ------------------------------------------------------------------- Cartesian Forces: Max 0.077595483 RMS 0.017939934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074669001 RMS 0.009882118 Search for a local minimum. Step number 35 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 DE= -4.00D-05 DEPred=-4.15D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D+00 4.5064D-01 Trust test= 9.63D-01 RLast= 1.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00222 0.00591 0.00890 0.01054 Eigenvalues --- 0.01855 0.02269 0.03007 0.05812 0.06408 Eigenvalues --- 0.06906 0.07520 0.07891 0.12462 0.15194 Eigenvalues --- 0.15912 0.16154 0.16668 0.17189 0.17895 Eigenvalues --- 0.19037 0.23241 0.23797 0.27559 0.32041 Eigenvalues --- 0.34110 0.35628 0.35846 0.35968 0.36315 Eigenvalues --- 0.36542 0.36966 0.41431 0.47240 0.48635 Eigenvalues --- 0.53599 0.68296 0.964661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.05942257D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31229 0.78186 -2.85213 2.29912 -0.54114 Iteration 1 RMS(Cart)= 0.01361703 RMS(Int)= 0.00108075 Iteration 2 RMS(Cart)= 0.00040886 RMS(Int)= 0.00006898 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006898 Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33590 0.00077 0.00062 0.00027 0.00090 2.33679 R2 2.53516 -0.00040 -0.00067 0.00008 -0.00059 2.53457 R3 2.86201 0.00025 -0.00108 -0.00012 -0.00120 2.86081 R4 6.17331 -0.00864 0.00915 -0.00247 0.00659 6.17991 R5 3.05518 0.00965 -0.01219 -0.00184 -0.01393 3.04125 R6 1.88321 -0.00003 0.00009 0.00008 0.00018 1.88339 R7 2.76793 0.00021 -0.00028 0.00095 0.00066 2.76859 R8 2.05071 -0.00004 0.00033 -0.00026 0.00007 2.05078 R9 2.04018 -0.00013 0.00054 -0.00045 0.00009 2.04027 R10 2.04750 0.00001 -0.00054 0.00020 -0.00034 2.04716 R11 2.03613 0.00003 -0.00002 -0.00011 -0.00013 2.03600 R12 2.04688 -0.00002 0.00014 -0.00007 0.00006 2.04695 R13 2.04511 0.00005 -0.00024 0.00010 -0.00014 2.04498 R14 1.83239 0.00013 -0.00001 0.00022 0.00021 1.83260 R15 2.16380 -0.07467 0.00000 0.00000 0.00000 2.16380 A1 2.12793 0.01148 -0.00539 -0.00139 -0.00651 2.12142 A2 2.13535 -0.00842 -0.00048 0.00024 -0.00035 2.13501 A3 0.93224 -0.01371 -0.00855 0.00057 -0.00795 0.92429 A4 2.01991 -0.00306 0.00589 0.00116 0.00685 2.02676 A5 3.01451 -0.00331 -0.00624 -0.00009 -0.00673 3.00778 A6 1.20810 0.00543 0.00775 -0.00042 0.00724 1.21533 A7 1.98201 -0.01161 0.00895 -0.00195 0.00689 1.98890 A8 2.07968 -0.00013 0.00053 -0.00047 0.00006 2.07974 A9 2.13609 0.00007 -0.00044 0.00036 -0.00008 2.13600 A10 2.06701 0.00006 -0.00010 0.00006 -0.00004 2.06696 A11 1.90943 -0.00002 -0.00016 0.00006 -0.00011 1.90932 A12 1.88657 0.00002 -0.00230 -0.00009 -0.00240 1.88418 A13 1.92719 0.00007 0.00259 -0.00026 0.00233 1.92952 A14 1.91194 -0.00002 -0.00234 0.00103 -0.00133 1.91062 A15 1.89413 -0.00002 0.00031 0.00007 0.00039 1.89451 A16 1.93451 -0.00004 0.00187 -0.00079 0.00107 1.93559 A17 1.87798 0.00001 0.00082 0.00031 0.00113 1.87911 A18 1.93594 0.00000 0.00099 -0.00031 0.00068 1.93662 A19 1.92400 0.00010 -0.00195 0.00053 -0.00142 1.92258 A20 1.90599 -0.00001 -0.00046 -0.00012 -0.00058 1.90541 A21 1.91337 -0.00005 0.00049 -0.00014 0.00035 1.91372 A22 1.90628 -0.00005 0.00014 -0.00028 -0.00014 1.90614 A23 1.97226 -0.00039 -0.00887 0.00037 -0.00850 1.96376 D1 3.05833 -0.00248 0.00731 0.00265 0.00997 3.06829 D2 -0.08238 -0.00056 0.00584 0.00303 0.00889 -0.07350 D3 0.03488 0.00150 0.00308 0.00189 0.00492 0.03980 D4 3.12746 0.00153 -0.00228 0.00025 -0.00203 3.12543 D5 0.01702 0.00151 -0.00173 0.00210 0.00037 0.01740 D6 -0.01496 -0.00028 -0.00092 -0.00010 -0.00102 -0.01598 D7 -3.12540 -0.00030 -0.00037 0.00175 0.00138 -3.12401 D8 -2.31252 -0.00123 -0.09659 -0.00733 -0.10392 -2.41644 D9 0.86023 -0.00125 -0.09604 -0.00548 -0.10152 0.75871 D10 -1.92316 -0.00043 0.00969 -0.00755 0.00215 -1.92101 D11 0.15770 -0.00045 0.00541 -0.00632 -0.00091 0.15679 D12 2.27650 -0.00043 0.00780 -0.00751 0.00030 2.27680 D13 1.21927 0.00138 0.00834 -0.00719 0.00113 1.22040 D14 -2.98306 0.00136 0.00406 -0.00597 -0.00193 -2.98499 D15 -0.86426 0.00137 0.00645 -0.00715 -0.00071 -0.86498 D16 -2.02381 -0.00096 0.01300 -0.00663 0.00639 -2.01742 D17 0.05705 -0.00098 0.00872 -0.00540 0.00333 0.06038 D18 2.17584 -0.00096 0.01111 -0.00659 0.00455 2.18039 D19 1.38611 0.00095 -0.00238 -0.00218 -0.00459 1.38152 D20 0.47629 0.00022 0.09414 0.00592 0.10007 0.57636 D21 -1.86141 -0.00126 0.00040 -0.00115 -0.00075 -1.86215 D22 -0.14871 0.00007 -0.02797 0.00604 -0.02193 -0.17064 D23 1.93502 0.00006 -0.02746 0.00591 -0.02155 1.91347 D24 -2.23452 0.00007 -0.02794 0.00572 -0.02222 -2.25674 D25 3.02382 0.00005 -0.02744 0.00789 -0.01955 3.00427 D26 -1.17564 0.00004 -0.02692 0.00776 -0.01917 -1.19480 D27 0.93802 0.00005 -0.02741 0.00756 -0.01984 0.91817 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.058288 0.001800 NO RMS Displacement 0.013901 0.001200 NO Predicted change in Energy=-1.592853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038733 -0.240421 0.092707 2 8 0 0.250281 0.955533 -0.139812 3 7 0 1.022761 -1.064342 0.482273 4 1 0 0.809641 -2.018952 0.673594 5 6 0 -1.335493 -0.860794 -0.043152 6 1 0 -1.718432 -1.107687 0.941791 7 1 0 -1.983917 -0.134462 -0.509701 8 1 0 -1.286256 -1.769158 -0.631382 9 6 0 2.399835 -0.604294 0.678411 10 1 0 2.467103 0.399706 0.293358 11 1 0 2.661031 -0.600359 1.729637 12 1 0 3.087221 -1.246134 0.143060 13 8 0 -2.072380 1.929513 -1.143915 14 1 0 -1.928255 2.090626 -2.089285 15 1 0 -1.033869 1.750140 -0.696235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236578 0.000000 3 N 1.341237 2.250247 0.000000 4 H 2.023586 3.134019 0.996647 0.000000 5 C 1.513876 2.413104 2.424638 2.540995 0.000000 6 H 2.135586 3.050013 2.779780 2.700646 1.085224 7 H 2.113111 2.513275 3.299819 3.571479 1.079667 8 H 2.148706 3.166469 2.658675 2.481561 1.083311 9 C 2.459726 2.779052 1.465076 2.128379 3.813020 10 H 2.519326 2.326129 2.065248 2.956631 4.020179 11 H 3.112160 3.424523 2.110717 2.560328 4.379819 12 H 3.210494 3.602163 2.100026 2.462943 4.443373 13 O 3.270267 2.711386 4.602994 5.215339 3.088769 14 H 3.750189 3.136065 5.027448 5.658464 3.639905 15 H 2.394836 1.609362 3.679662 4.413730 2.708223 6 7 8 9 10 6 H 0.000000 7 H 1.767620 0.000000 8 H 1.760452 1.781507 0.000000 9 C 4.157271 4.566140 4.081634 0.000000 10 H 4.495710 4.554319 4.432473 1.077407 0.000000 11 H 4.478592 5.177571 4.745691 1.083197 1.760863 12 H 4.873545 5.232433 4.472205 1.082155 1.765198 13 O 3.701356 2.161028 3.815868 5.453600 5.001296 14 H 4.411424 2.729323 4.175593 5.801302 5.277819 15 H 3.364362 2.118752 3.528932 4.384442 3.880692 11 12 13 14 15 11 H 0.000000 12 H 1.765188 0.000000 13 O 6.087917 6.193748 0.000000 14 H 6.548826 6.424355 0.969771 0.000000 15 H 5.006195 5.163860 1.145032 1.690103 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220346 0.244485 -0.039152 2 8 0 -0.268729 -0.886954 -0.138032 3 7 0 1.544762 0.430052 0.062859 4 1 0 1.901550 1.358448 0.126803 5 6 0 -0.631104 1.496156 -0.026033 6 1 0 -0.478212 2.045732 -0.949235 7 1 0 -1.665251 1.194477 0.046147 8 1 0 -0.355899 2.134663 0.804710 9 6 0 2.496941 -0.683231 0.042796 10 1 0 1.931919 -1.597990 0.111881 11 1 0 3.069159 -0.687162 -0.876913 12 1 0 3.174424 -0.609647 0.883428 13 8 0 -2.954521 -0.539005 -0.007393 14 1 0 -3.244145 -0.880516 0.852806 15 1 0 -1.877983 -0.905164 -0.141902 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7987947 1.6677223 1.3703728 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8017838857 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000227 0.000557 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320766. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221286048 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568051 -0.000281531 -0.000922143 2 8 0.000197053 0.000249773 -0.000160211 3 7 -0.000407104 0.000197989 0.000751591 4 1 0.000004635 0.000040969 0.000048499 5 6 -0.000184081 0.000193252 0.000214690 6 1 0.000034375 -0.000063030 -0.000060226 7 1 -0.000002275 -0.000065911 -0.000056782 8 1 0.000036469 -0.000019801 -0.000081654 9 6 0.000038038 -0.000078441 -0.000043855 10 1 -0.000086766 0.000005621 0.000028600 11 1 -0.000034279 -0.000087823 -0.000011694 12 1 0.000060517 0.000031890 -0.000056562 13 8 0.076711547 -0.013136966 0.033462096 14 1 0.000105502 -0.000075975 -0.000059739 15 1 -0.077041683 0.013089982 -0.033052609 ------------------------------------------------------------------- Cartesian Forces: Max 0.077041683 RMS 0.017875214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074630712 RMS 0.009876388 Search for a local minimum. Step number 36 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 DE= -1.99D-05 DEPred=-1.59D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D+00 5.5842D-01 Trust test= 1.25D+00 RLast= 1.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00217 0.00527 0.00933 0.00981 Eigenvalues --- 0.01832 0.02298 0.03300 0.05795 0.06467 Eigenvalues --- 0.07084 0.07526 0.07886 0.12426 0.15361 Eigenvalues --- 0.15918 0.16161 0.16689 0.17381 0.17833 Eigenvalues --- 0.19001 0.23133 0.23719 0.27057 0.32085 Eigenvalues --- 0.34359 0.35627 0.35841 0.35955 0.36301 Eigenvalues --- 0.36564 0.37017 0.40837 0.47198 0.48395 Eigenvalues --- 0.53456 0.66548 0.965541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.05036424D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49090 -0.16009 -1.08150 1.58679 -0.83611 Iteration 1 RMS(Cart)= 0.01365438 RMS(Int)= 0.00064894 Iteration 2 RMS(Cart)= 0.00050020 RMS(Int)= 0.00006257 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00006256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006256 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33679 0.00079 -0.00042 0.00004 -0.00038 2.33642 R2 2.53457 -0.00017 0.00041 -0.00050 -0.00009 2.53448 R3 2.86081 0.00009 0.00067 0.00077 0.00144 2.86225 R4 6.17991 -0.00850 -0.00443 -0.00138 -0.00588 6.17403 R5 3.04125 0.00949 0.00713 0.00432 0.01153 3.05278 R6 1.88339 -0.00003 -0.00004 -0.00010 -0.00014 1.88325 R7 2.76859 -0.00007 0.00019 -0.00047 -0.00027 2.76832 R8 2.05078 -0.00005 0.00017 -0.00008 0.00009 2.05087 R9 2.04027 -0.00002 -0.00043 0.00005 -0.00039 2.03989 R10 2.04716 0.00006 -0.00006 0.00021 0.00015 2.04731 R11 2.03600 -0.00001 0.00000 0.00012 0.00012 2.03612 R12 2.04695 -0.00002 -0.00011 -0.00001 -0.00012 2.04683 R13 2.04498 0.00005 0.00018 0.00013 0.00030 2.04528 R14 1.83260 0.00006 0.00004 -0.00001 0.00003 1.83263 R15 2.16380 -0.07463 0.00000 0.00000 0.00000 2.16380 A1 2.12142 0.01168 0.00433 0.00015 0.00472 2.12614 A2 2.13501 -0.00856 -0.00023 0.00130 0.00099 2.13599 A3 0.92429 -0.01404 0.00471 0.00247 0.00722 0.93151 A4 2.02676 -0.00312 -0.00409 -0.00145 -0.00570 2.02105 A5 3.00778 -0.00316 0.00903 0.00348 0.01267 3.02045 A6 1.21533 0.00559 -0.00516 -0.00146 -0.00668 1.20866 A7 1.98890 -0.01123 -0.00621 -0.00300 -0.00930 1.97960 A8 2.07974 -0.00002 -0.00024 -0.00022 -0.00047 2.07927 A9 2.13600 0.00006 0.00069 -0.00011 0.00057 2.13657 A10 2.06696 -0.00004 -0.00038 0.00041 0.00002 2.06699 A11 1.90932 0.00005 -0.00121 0.00070 -0.00050 1.90882 A12 1.88418 0.00007 0.00150 0.00097 0.00247 1.88664 A13 1.92952 -0.00010 -0.00009 -0.00118 -0.00127 1.92825 A14 1.91062 0.00001 -0.00026 0.00038 0.00014 1.91076 A15 1.89451 0.00001 -0.00027 -0.00025 -0.00052 1.89399 A16 1.93559 -0.00003 0.00029 -0.00060 -0.00031 1.93527 A17 1.87911 -0.00011 -0.00029 -0.00101 -0.00130 1.87781 A18 1.93662 -0.00008 -0.00061 -0.00037 -0.00097 1.93564 A19 1.92258 0.00010 0.00117 0.00071 0.00188 1.92446 A20 1.90541 0.00007 0.00036 0.00048 0.00084 1.90624 A21 1.91372 0.00001 -0.00055 0.00000 -0.00055 1.91317 A22 1.90614 0.00000 -0.00010 0.00018 0.00008 1.90622 A23 1.96376 -0.00024 0.00276 -0.00103 0.00173 1.96549 D1 3.06829 -0.00257 0.00868 0.00252 0.01112 3.07941 D2 -0.07350 -0.00076 0.00642 0.00333 0.00972 -0.06377 D3 0.03980 0.00100 0.00401 -0.00035 0.00374 0.04355 D4 3.12543 0.00141 0.00245 0.00026 0.00277 3.12820 D5 0.01740 0.00138 0.00057 -0.00253 -0.00191 0.01549 D6 -0.01598 -0.00029 0.00461 -0.00050 0.00408 -0.01190 D7 -3.12401 -0.00032 0.00273 -0.00330 -0.00060 -3.12461 D8 -2.41644 -0.00108 0.03551 0.00249 0.03797 -2.37847 D9 0.75871 -0.00112 0.03363 -0.00031 0.03329 0.79200 D10 -1.92101 -0.00053 -0.00042 -0.00171 -0.00213 -1.92314 D11 0.15679 -0.00045 -0.00051 -0.00028 -0.00080 0.15599 D12 2.27680 -0.00051 0.00073 -0.00112 -0.00039 2.27641 D13 1.22040 0.00119 -0.00263 -0.00094 -0.00344 1.21695 D14 -2.98499 0.00127 -0.00273 0.00049 -0.00212 -2.98711 D15 -0.86498 0.00121 -0.00148 -0.00035 -0.00171 -0.86668 D16 -2.01742 -0.00080 0.00117 0.00119 0.00223 -2.01519 D17 0.06038 -0.00071 0.00107 0.00261 0.00355 0.06393 D18 2.18039 -0.00077 0.00232 0.00178 0.00397 2.18436 D19 1.38152 0.00088 -0.01090 -0.00179 -0.01265 1.36887 D20 0.57636 0.00016 -0.04130 -0.00227 -0.04355 0.53281 D21 -1.86215 -0.00104 -0.00894 0.00156 -0.00744 -1.86960 D22 -0.17064 0.00009 0.02084 0.01280 0.03364 -0.13701 D23 1.91347 0.00006 0.02075 0.01254 0.03329 1.94676 D24 -2.25674 0.00008 0.02101 0.01300 0.03401 -2.22273 D25 3.00427 0.00006 0.01897 0.01003 0.02900 3.03327 D26 -1.19480 0.00003 0.01888 0.00978 0.02865 -1.16615 D27 0.91817 0.00005 0.01914 0.01023 0.02937 0.94754 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.061429 0.001800 NO RMS Displacement 0.014077 0.001200 NO Predicted change in Energy=-6.862860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043834 -0.233262 0.089023 2 8 0 0.257530 0.960809 -0.150063 3 7 0 1.021705 -1.060999 0.485777 4 1 0 0.802351 -2.013789 0.678745 5 6 0 -1.331470 -0.853721 -0.043995 6 1 0 -1.713765 -1.096358 0.942309 7 1 0 -1.981221 -0.131224 -0.514167 8 1 0 -1.281294 -1.765237 -0.627394 9 6 0 2.401432 -0.609445 0.681928 10 1 0 2.466769 0.403870 0.321559 11 1 0 2.670306 -0.632866 1.730898 12 1 0 3.084281 -1.237900 0.125000 13 8 0 -2.081923 1.918048 -1.146824 14 1 0 -1.938950 2.082816 -2.091757 15 1 0 -1.041580 1.748170 -0.699693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236379 0.000000 3 N 1.341191 2.252990 0.000000 4 H 2.023214 3.135600 0.996575 0.000000 5 C 1.514637 2.414268 2.420962 2.534029 0.000000 6 H 2.135928 3.051429 2.773530 2.691093 1.085273 7 H 2.115443 2.517362 3.298778 3.565861 1.079463 8 H 2.148527 3.166568 2.653094 2.471711 1.083389 9 C 2.459943 2.784641 1.464931 2.128204 3.810669 10 H 2.516073 2.326660 2.064223 2.956847 4.017684 11 H 3.123106 3.449536 2.109859 2.550142 4.383290 12 H 3.202328 3.591727 2.101350 2.473022 4.435652 13 O 3.267154 2.717145 4.601371 5.206830 3.076056 14 H 3.748527 3.139045 5.029189 5.654431 3.631200 15 H 2.392962 1.615462 3.681564 4.410500 2.698854 6 7 8 9 10 6 H 0.000000 7 H 1.767581 0.000000 8 H 1.760227 1.781212 0.000000 9 C 4.152075 4.568040 4.075862 0.000000 10 H 4.484739 4.557343 4.433228 1.077471 0.000000 11 H 4.478479 5.189283 4.739087 1.083134 1.761388 12 H 4.869216 5.224229 4.461213 1.082315 1.765040 13 O 3.686010 2.147071 3.804918 5.461962 5.013928 14 H 4.400389 2.718925 4.169458 5.812101 5.296538 15 H 3.352513 2.109376 3.522317 4.395630 3.893406 11 12 13 14 15 11 H 0.000000 12 H 1.765318 0.000000 13 O 6.113274 6.186049 0.000000 14 H 6.575170 6.416698 0.969788 0.000000 15 H 5.035395 5.159405 1.145032 1.689706 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219486 0.236750 -0.037389 2 8 0 -0.266664 -0.896073 -0.132266 3 7 0 1.542745 0.432486 0.059912 4 1 0 1.892126 1.363681 0.122925 5 6 0 -0.634517 1.487615 -0.025470 6 1 0 -0.482668 2.035888 -0.949676 7 1 0 -1.668583 1.186930 0.048931 8 1 0 -0.357821 2.127628 0.803719 9 6 0 2.503579 -0.673178 0.041795 10 1 0 1.942976 -1.592445 0.081985 11 1 0 3.095568 -0.655921 -0.865083 12 1 0 3.162215 -0.611497 0.898417 13 8 0 -2.956267 -0.530143 -0.009750 14 1 0 -3.248808 -0.876478 0.847548 15 1 0 -1.882058 -0.902577 -0.145638 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8504165 1.6643236 1.3698509 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8048203934 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000202 -0.000569 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221298710 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738138 -0.001357475 -0.000798433 2 8 0.000234875 0.000126852 -0.000029592 3 7 0.000417483 0.000901609 0.000623474 4 1 -0.000030773 0.000035366 0.000058188 5 6 -0.000175930 0.000121026 0.000175356 6 1 0.000050421 -0.000024624 -0.000070106 7 1 0.000001972 -0.000032156 -0.000019291 8 1 0.000020111 -0.000002543 -0.000084569 9 6 0.000039502 -0.000008682 -0.000042260 10 1 -0.000010267 0.000014009 0.000033157 11 1 -0.000012553 -0.000072905 -0.000024677 12 1 0.000041988 0.000056012 -0.000035171 13 8 0.077184613 -0.012252213 0.033589513 14 1 0.000111649 -0.000088833 -0.000041178 15 1 -0.077134955 0.012584556 -0.033334409 ------------------------------------------------------------------- Cartesian Forces: Max 0.077184613 RMS 0.017925651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074512276 RMS 0.009863412 Search for a local minimum. Step number 37 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -1.27D-05 DEPred=-6.86D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D+00 3.2156D-01 Trust test= 1.85D+00 RLast= 1.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00219 0.00334 0.00892 0.01029 Eigenvalues --- 0.01827 0.02528 0.03420 0.05811 0.06329 Eigenvalues --- 0.06909 0.07493 0.07889 0.11547 0.15321 Eigenvalues --- 0.15930 0.16194 0.16681 0.17327 0.17818 Eigenvalues --- 0.18958 0.22676 0.23711 0.26809 0.32103 Eigenvalues --- 0.33981 0.35621 0.35839 0.35942 0.36295 Eigenvalues --- 0.36567 0.36860 0.40196 0.47164 0.48311 Eigenvalues --- 0.53882 0.68793 0.980201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.01800467D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24286 0.16168 -0.58281 0.47082 -0.29256 Iteration 1 RMS(Cart)= 0.01094416 RMS(Int)= 0.00104584 Iteration 2 RMS(Cart)= 0.00035860 RMS(Int)= 0.00015890 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00015890 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33642 0.00083 0.00059 0.00030 0.00090 2.33732 R2 2.53448 -0.00007 -0.00058 0.00045 -0.00013 2.53435 R3 2.86225 0.00007 -0.00091 -0.00043 -0.00135 2.86090 R4 6.17403 -0.00877 0.00639 -0.00120 0.00514 6.17917 R5 3.05278 0.00977 -0.01194 -0.00549 -0.01738 3.03540 R6 1.88325 -0.00002 0.00011 0.00008 0.00019 1.88345 R7 2.76832 0.00004 0.00035 -0.00022 0.00014 2.76845 R8 2.05087 -0.00008 -0.00007 -0.00018 -0.00025 2.05062 R9 2.03989 -0.00001 0.00024 -0.00001 0.00023 2.04012 R10 2.04731 0.00005 -0.00009 0.00012 0.00003 2.04734 R11 2.03612 0.00000 -0.00008 -0.00009 -0.00016 2.03596 R12 2.04683 -0.00003 0.00012 -0.00013 -0.00001 2.04682 R13 2.04528 0.00001 -0.00016 -0.00001 -0.00018 2.04510 R14 1.83263 0.00004 0.00013 0.00001 0.00014 1.83278 R15 2.16380 -0.07451 0.00000 0.00000 0.00000 2.16380 A1 2.12614 0.01149 -0.00530 0.00032 -0.00474 2.12140 A2 2.13599 -0.00852 -0.00027 -0.00103 -0.00137 2.13462 A3 0.93151 -0.01401 -0.00722 -0.00135 -0.00849 0.92302 A4 2.02105 -0.00296 0.00556 0.00071 0.00611 2.02716 A5 3.02045 -0.00350 -0.00498 -0.00040 -0.00641 3.01404 A6 1.20866 0.00560 0.00645 0.00038 0.00670 1.21536 A7 1.97960 -0.01071 0.00714 0.00049 0.00757 1.98717 A8 2.07927 -0.00002 -0.00002 0.00068 0.00067 2.07994 A9 2.13657 0.00001 -0.00029 0.00008 -0.00021 2.13637 A10 2.06699 0.00002 0.00023 -0.00076 -0.00052 2.06647 A11 1.90882 0.00001 0.00091 -0.00026 0.00064 1.90946 A12 1.88664 0.00003 -0.00210 0.00049 -0.00162 1.88503 A13 1.92825 -0.00006 0.00104 -0.00093 0.00010 1.92836 A14 1.91076 0.00001 -0.00042 0.00075 0.00033 1.91109 A15 1.89399 0.00002 0.00027 0.00022 0.00049 1.89448 A16 1.93527 -0.00002 0.00031 -0.00026 0.00006 1.93533 A17 1.87781 -0.00001 0.00063 0.00019 0.00082 1.87864 A18 1.93564 -0.00006 0.00087 -0.00097 -0.00010 1.93555 A19 1.92446 0.00008 -0.00137 0.00007 -0.00130 1.92316 A20 1.90624 0.00002 -0.00063 0.00047 -0.00016 1.90609 A21 1.91317 -0.00003 0.00057 0.00005 0.00062 1.91379 A22 1.90622 -0.00001 -0.00005 0.00019 0.00014 1.90636 A23 1.96549 -0.00026 -0.00663 -0.00147 -0.00810 1.95739 D1 3.07941 -0.00310 0.00614 -0.00012 0.00625 3.08566 D2 -0.06377 -0.00105 0.00711 -0.00142 0.00575 -0.05803 D3 0.04355 0.00077 0.00159 -0.00058 0.00070 0.04425 D4 3.12820 0.00153 -0.00207 0.00113 -0.00106 3.12715 D5 0.01549 0.00151 0.00038 0.00099 0.00126 0.01675 D6 -0.01190 -0.00039 -0.00299 0.00235 -0.00058 -0.01247 D7 -3.12461 -0.00041 -0.00054 0.00221 0.00175 -3.12287 D8 -2.37847 -0.00113 -0.09271 -0.00732 -0.09998 -2.47846 D9 0.79200 -0.00114 -0.09026 -0.00746 -0.09766 0.69433 D10 -1.92314 -0.00055 -0.00372 -0.00253 -0.00624 -1.92938 D11 0.15599 -0.00051 -0.00494 -0.00149 -0.00643 0.14956 D12 2.27641 -0.00055 -0.00525 -0.00207 -0.00731 2.26910 D13 1.21695 0.00140 -0.00278 -0.00376 -0.00673 1.21022 D14 -2.98711 0.00144 -0.00400 -0.00272 -0.00692 -2.99402 D15 -0.86668 0.00140 -0.00431 -0.00329 -0.00781 -0.87449 D16 -2.01519 -0.00095 0.00181 -0.00314 -0.00114 -2.01633 D17 0.06393 -0.00091 0.00058 -0.00210 -0.00132 0.06261 D18 2.18436 -0.00095 0.00028 -0.00268 -0.00221 2.18214 D19 1.36887 0.00087 0.00209 0.00176 0.00370 1.37257 D20 0.53281 0.00022 0.09517 0.01039 0.10558 0.63839 D21 -1.86960 -0.00109 0.00731 0.00095 0.00840 -1.86120 D22 -0.13701 0.00007 -0.02563 0.00994 -0.01569 -0.15270 D23 1.94676 0.00006 -0.02551 0.01008 -0.01543 1.93133 D24 -2.22273 0.00006 -0.02591 0.00972 -0.01619 -2.23892 D25 3.03327 0.00005 -0.02319 0.00978 -0.01340 3.01986 D26 -1.16615 0.00004 -0.02306 0.00992 -0.01314 -1.17929 D27 0.94754 0.00004 -0.02347 0.00956 -0.01390 0.93364 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.045425 0.001800 NO RMS Displacement 0.011207 0.001200 NO Predicted change in Energy=-7.978936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039940 -0.241390 0.086906 2 8 0 0.253476 0.952641 -0.154963 3 7 0 1.022086 -1.063199 0.485184 4 1 0 0.807884 -2.016384 0.682469 5 6 0 -1.335491 -0.860146 -0.044601 6 1 0 -1.715768 -1.106468 0.941423 7 1 0 -1.984844 -0.134173 -0.510220 8 1 0 -1.287815 -1.768936 -0.632474 9 6 0 2.399544 -0.603886 0.679796 10 1 0 2.464172 0.403292 0.302732 11 1 0 2.663714 -0.608829 1.730205 12 1 0 3.085797 -1.240555 0.136739 13 8 0 -2.072823 1.931717 -1.140255 14 1 0 -1.927704 2.088830 -2.086242 15 1 0 -1.034162 1.746399 -0.695353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236854 0.000000 3 N 1.341121 2.250369 0.000000 4 H 2.023619 3.134289 0.996677 0.000000 5 C 1.513923 2.413129 2.424886 2.541569 0.000000 6 H 2.135666 3.052853 2.775945 2.695149 1.085139 7 H 2.113719 2.513454 3.300841 3.572753 1.079583 8 H 2.147984 3.163949 2.661366 2.486415 1.083405 9 C 2.459807 2.779425 1.465002 2.128036 3.813254 10 H 2.517756 2.323456 2.064823 2.956741 4.019248 11 H 3.117632 3.435301 2.109851 2.554029 4.382549 12 H 3.205941 3.594057 2.100422 2.467513 4.441327 13 O 3.269876 2.709439 4.603264 5.216158 3.088465 14 H 3.744880 3.127030 5.024817 5.657030 3.635310 15 H 2.391011 1.606264 3.676366 4.410223 2.703397 6 7 8 9 10 6 H 0.000000 7 H 1.767774 0.000000 8 H 1.760442 1.781361 0.000000 9 C 4.154134 4.567234 4.083627 0.000000 10 H 4.489900 4.554504 4.435154 1.077386 0.000000 11 H 4.477688 5.182075 4.747913 1.083129 1.761216 12 H 4.870373 5.230110 4.472064 1.082222 1.765278 13 O 3.700194 2.161616 3.816925 5.453800 5.000262 14 H 4.406994 2.725592 4.171961 5.798859 5.276061 15 H 3.358939 2.115330 3.525036 4.382375 3.877944 11 12 13 14 15 11 H 0.000000 12 H 1.765323 0.000000 13 O 6.093332 6.189135 0.000000 14 H 6.551622 6.415735 0.969864 0.000000 15 H 5.010460 5.156388 1.145032 1.688269 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220155 0.244371 -0.034507 2 8 0 -0.269774 -0.887627 -0.125935 3 7 0 1.545073 0.430082 0.058820 4 1 0 1.902486 1.358560 0.118398 5 6 0 -0.631374 1.496068 -0.023792 6 1 0 -0.476114 2.045630 -0.946507 7 1 0 -1.665817 1.195324 0.046777 8 1 0 -0.357065 2.134182 0.807672 9 6 0 2.497242 -0.683106 0.038371 10 1 0 1.931206 -1.597962 0.096685 11 1 0 3.075922 -0.679792 -0.877209 12 1 0 3.168598 -0.615936 0.884523 13 8 0 -2.954400 -0.539143 -0.014581 14 1 0 -3.241605 -0.879644 0.846934 15 1 0 -1.875867 -0.900768 -0.145319 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8055810 1.6680675 1.3703098 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8258780761 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000140 0.000580 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320793. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221310270 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554595 0.000099459 -0.000703061 2 8 0.000141558 -0.000073384 0.000018567 3 7 -0.000507931 0.000098168 0.000600183 4 1 -0.000053163 0.000060062 0.000039270 5 6 -0.000022813 -0.000043809 0.000108666 6 1 0.000014389 -0.000071760 -0.000041227 7 1 0.000030150 0.000005980 -0.000026914 8 1 -0.000029950 -0.000022060 -0.000061035 9 6 0.000034615 -0.000077539 -0.000052531 10 1 -0.000047384 -0.000002452 0.000024233 11 1 0.000018388 -0.000066622 -0.000009658 12 1 0.000085397 0.000069550 -0.000040120 13 8 0.076675397 -0.013630074 0.033133428 14 1 -0.000083952 -0.000038682 -0.000077104 15 1 -0.076809296 0.013693163 -0.032912697 ------------------------------------------------------------------- Cartesian Forces: Max 0.076809296 RMS 0.017847927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074255118 RMS 0.009828074 Search for a local minimum. Step number 38 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 DE= -1.16D-05 DEPred=-7.98D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D+00 5.4591D-01 Trust test= 1.45D+00 RLast= 1.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00200 0.00246 0.00876 0.00990 Eigenvalues --- 0.01830 0.02582 0.03634 0.05809 0.06250 Eigenvalues --- 0.06763 0.07503 0.07890 0.12329 0.15307 Eigenvalues --- 0.15931 0.16176 0.16679 0.17057 0.17861 Eigenvalues --- 0.18989 0.22594 0.23714 0.26746 0.32127 Eigenvalues --- 0.34051 0.35628 0.35853 0.35958 0.36308 Eigenvalues --- 0.36528 0.36831 0.40245 0.47199 0.48338 Eigenvalues --- 0.53711 0.67357 0.965901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.02688092D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01215 1.61174 -1.63767 -0.40501 0.41878 Iteration 1 RMS(Cart)= 0.02077725 RMS(Int)= 0.00122305 Iteration 2 RMS(Cart)= 0.00073082 RMS(Int)= 0.00007408 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00007404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007404 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33732 0.00073 -0.00003 -0.00077 -0.00079 2.33652 R2 2.53435 -0.00023 -0.00035 0.00056 0.00022 2.53457 R3 2.86090 0.00006 0.00204 -0.00012 0.00192 2.86282 R4 6.17917 -0.00864 -0.00780 -0.00256 -0.01040 6.16877 R5 3.03540 0.00977 0.01473 0.00024 0.01502 3.05042 R6 1.88345 -0.00004 -0.00017 0.00003 -0.00014 1.88331 R7 2.76845 0.00005 -0.00024 0.00038 0.00014 2.76860 R8 2.05062 -0.00003 -0.00032 0.00009 -0.00024 2.05038 R9 2.04012 0.00000 -0.00056 -0.00007 -0.00063 2.03949 R10 2.04734 0.00005 0.00064 -0.00020 0.00044 2.04777 R11 2.03596 -0.00001 0.00012 0.00000 0.00012 2.03609 R12 2.04682 0.00000 -0.00014 -0.00005 -0.00019 2.04663 R13 2.04510 0.00003 0.00038 -0.00004 0.00034 2.04545 R14 1.83278 0.00006 0.00010 -0.00002 0.00009 1.83286 R15 2.16380 -0.07426 0.00000 0.00000 0.00000 2.16380 A1 2.12140 0.01136 0.00430 0.00025 0.00477 2.12617 A2 2.13462 -0.00842 0.00237 0.00018 0.00250 2.13712 A3 0.92302 -0.01419 0.00961 0.00061 0.01036 0.93338 A4 2.02716 -0.00295 -0.00669 -0.00043 -0.00726 2.01990 A5 3.01404 -0.00361 0.01493 0.00152 0.01668 3.03072 A6 1.21536 0.00588 -0.00799 -0.00051 -0.00858 1.20678 A7 1.98717 -0.01053 -0.01240 0.00046 -0.01199 1.97518 A8 2.07994 -0.00007 -0.00070 -0.00021 -0.00090 2.07904 A9 2.13637 0.00005 0.00042 0.00017 0.00059 2.13696 A10 2.06647 0.00002 0.00037 0.00005 0.00042 2.06689 A11 1.90946 0.00006 0.00062 -0.00038 0.00025 1.90971 A12 1.88503 -0.00005 0.00330 -0.00054 0.00276 1.88779 A13 1.92836 0.00002 -0.00342 0.00069 -0.00273 1.92563 A14 1.91109 0.00003 0.00230 -0.00047 0.00183 1.91292 A15 1.89448 -0.00004 -0.00072 0.00010 -0.00062 1.89387 A16 1.93533 -0.00002 -0.00203 0.00058 -0.00144 1.93389 A17 1.87864 -0.00008 -0.00206 0.00112 -0.00094 1.87770 A18 1.93555 -0.00002 -0.00138 0.00009 -0.00129 1.93426 A19 1.92316 0.00015 0.00247 -0.00002 0.00245 1.92561 A20 1.90609 0.00003 0.00116 -0.00005 0.00111 1.90719 A21 1.91379 -0.00003 -0.00036 -0.00079 -0.00115 1.91264 A22 1.90636 -0.00004 0.00015 -0.00035 -0.00020 1.90615 A23 1.95739 0.00007 0.00248 0.00080 0.00328 1.96067 D1 3.08566 -0.00282 0.01031 0.00064 0.01077 3.09643 D2 -0.05803 -0.00093 0.01141 0.00005 0.01143 -0.04660 D3 0.04425 0.00080 0.00157 -0.00097 0.00080 0.04505 D4 3.12715 0.00138 0.00236 0.00084 0.00329 3.13043 D5 0.01675 0.00135 -0.00172 0.00030 -0.00133 0.01542 D6 -0.01247 -0.00039 0.00131 0.00139 0.00266 -0.00981 D7 -3.12287 -0.00042 -0.00276 0.00085 -0.00195 -3.12482 D8 -2.47846 -0.00099 0.04122 -0.00220 0.03897 -2.43949 D9 0.69433 -0.00102 0.03714 -0.00274 0.03435 0.72869 D10 -1.92938 -0.00052 -0.01584 -0.00268 -0.01853 -1.94791 D11 0.14956 -0.00048 -0.01079 -0.00378 -0.01457 0.13499 D12 2.26910 -0.00052 -0.01324 -0.00300 -0.01625 2.25285 D13 1.21022 0.00129 -0.01477 -0.00324 -0.01790 1.19233 D14 -2.99402 0.00133 -0.00972 -0.00434 -0.01394 -3.00796 D15 -0.87449 0.00129 -0.01218 -0.00356 -0.01562 -0.89011 D16 -2.01633 -0.00086 -0.00838 -0.00187 -0.01037 -2.02670 D17 0.06261 -0.00083 -0.00333 -0.00296 -0.00641 0.05620 D18 2.18214 -0.00087 -0.00579 -0.00218 -0.00809 2.17406 D19 1.37257 0.00092 -0.00948 0.00369 -0.00568 1.36689 D20 0.63839 0.00018 -0.04314 0.00766 -0.03550 0.60289 D21 -1.86120 -0.00093 -0.00075 0.00461 0.00376 -1.85744 D22 -0.15270 0.00008 0.04026 0.01078 0.05104 -0.10166 D23 1.93133 0.00005 0.03959 0.01147 0.05106 1.98239 D24 -2.23892 0.00008 0.04052 0.01107 0.05159 -2.18734 D25 3.01986 0.00004 0.03623 0.01025 0.04648 3.06634 D26 -1.17929 0.00002 0.03556 0.01094 0.04650 -1.13280 D27 0.93364 0.00005 0.03649 0.01054 0.04703 0.98066 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.090695 0.001800 NO RMS Displacement 0.021330 0.001200 NO Predicted change in Energy=-1.140416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046165 -0.231360 0.083147 2 8 0 0.265160 0.958907 -0.169989 3 7 0 1.019937 -1.058228 0.491764 4 1 0 0.796467 -2.008178 0.693944 5 6 0 -1.331010 -0.849494 -0.044655 6 1 0 -1.705965 -1.102109 0.941678 7 1 0 -1.983919 -0.124071 -0.505364 8 1 0 -1.283493 -1.755588 -0.637109 9 6 0 2.401437 -0.610446 0.685157 10 1 0 2.463291 0.410291 0.345792 11 1 0 2.678365 -0.656822 1.731155 12 1 0 3.080389 -1.226060 0.109275 13 8 0 -2.082849 1.917377 -1.144199 14 1 0 -1.947139 2.070314 -2.092311 15 1 0 -1.038830 1.744380 -0.706939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236435 0.000000 3 N 1.341235 2.253095 0.000000 4 H 2.023144 3.135644 0.996604 0.000000 5 C 1.514937 2.415323 2.420386 2.532634 0.000000 6 H 2.136642 3.060870 2.763130 2.672920 1.085014 7 H 2.116388 2.518666 3.300010 3.566335 1.079251 8 H 2.147098 3.159907 2.658280 2.482285 1.083636 9 C 2.460371 2.785286 1.465077 2.128300 3.810634 10 H 2.514597 2.323529 2.064250 2.957787 4.016993 11 H 3.134553 3.471093 2.108933 2.538406 4.389272 12 H 3.193216 3.574574 2.102363 2.483917 4.430117 13 O 3.264375 2.716780 4.599769 5.203768 3.070803 14 H 3.742136 3.134456 5.026804 5.650194 3.619087 15 H 2.388514 1.614210 3.678318 4.405960 2.692986 6 7 8 9 10 6 H 0.000000 7 H 1.768544 0.000000 8 H 1.760138 1.780393 0.000000 9 C 4.144669 4.570038 4.079025 0.000000 10 H 4.474944 4.559352 4.437963 1.077450 0.000000 11 H 4.477041 5.198339 4.744710 1.083028 1.761879 12 H 4.859778 5.219136 4.458806 1.082403 1.764765 13 O 3.689202 2.141356 3.792991 5.463080 5.015851 14 H 4.396308 2.708336 4.146754 5.814715 5.305838 15 H 3.356412 2.103553 3.509204 4.395290 3.892671 11 12 13 14 15 11 H 0.000000 12 H 1.765261 0.000000 13 O 6.128891 6.173444 0.000000 14 H 6.591771 6.402273 0.969909 0.000000 15 H 5.052486 5.143704 1.145032 1.688346 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218446 0.234563 -0.032828 2 8 0 -0.265813 -0.899954 -0.117306 3 7 0 1.541918 0.433859 0.054424 4 1 0 1.889277 1.366245 0.111145 5 6 0 -0.637032 1.484800 -0.022809 6 1 0 -0.473831 2.040917 -0.940063 7 1 0 -1.671667 1.183987 0.039021 8 1 0 -0.369403 2.117414 0.815308 9 6 0 2.505630 -0.669504 0.037030 10 1 0 1.946413 -1.590369 0.050548 11 1 0 3.115004 -0.634408 -0.857610 12 1 0 3.147465 -0.621953 0.907308 13 8 0 -2.955352 -0.528955 -0.019182 14 1 0 -3.249834 -0.865538 0.841467 15 1 0 -1.879792 -0.901180 -0.144550 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8709682 1.6644428 1.3700940 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8428367757 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000470 0.000422 -0.000901 Ang= -0.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221323346 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668874 -0.001511574 -0.000604109 2 8 -0.000070718 0.000066572 0.000000960 3 7 0.000495100 0.001032913 0.000606439 4 1 -0.000010458 0.000036110 0.000031158 5 6 0.000066516 -0.000051176 0.000028073 6 1 -0.000008101 -0.000022129 0.000005982 7 1 -0.000022802 0.000044175 -0.000025052 8 1 -0.000024822 0.000000764 -0.000020370 9 6 -0.000009353 -0.000129471 -0.000068334 10 1 -0.000058907 -0.000007888 0.000002653 11 1 -0.000015238 -0.000051209 -0.000008358 12 1 0.000088765 0.000066264 -0.000032310 13 8 0.077501755 -0.012437485 0.032671063 14 1 -0.000053537 -0.000055588 -0.000015399 15 1 -0.077209326 0.013019722 -0.032572395 ------------------------------------------------------------------- Cartesian Forces: Max 0.077501755 RMS 0.017904198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074340807 RMS 0.009839001 Search for a local minimum. Step number 39 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 DE= -1.31D-05 DEPred=-1.14D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D+00 4.4031D-01 Trust test= 1.15D+00 RLast= 1.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00157 0.00224 0.00868 0.01000 Eigenvalues --- 0.01819 0.02449 0.04038 0.05825 0.06271 Eigenvalues --- 0.06886 0.07492 0.07893 0.11805 0.15362 Eigenvalues --- 0.15933 0.16163 0.16687 0.17051 0.17868 Eigenvalues --- 0.18954 0.22821 0.23704 0.26694 0.32149 Eigenvalues --- 0.34542 0.35619 0.35861 0.35973 0.36382 Eigenvalues --- 0.36513 0.36888 0.40986 0.47172 0.48270 Eigenvalues --- 0.53762 0.67644 0.970981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.02065653D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17635 0.74629 -1.35779 0.79042 -0.35528 Iteration 1 RMS(Cart)= 0.01550858 RMS(Int)= 0.00311768 Iteration 2 RMS(Cart)= 0.00104528 RMS(Int)= 0.00021519 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00021510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021510 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33652 0.00096 0.00117 0.00031 0.00149 2.33801 R2 2.53457 -0.00007 -0.00026 -0.00048 -0.00074 2.53383 R3 2.86282 0.00000 -0.00196 -0.00011 -0.00207 2.86075 R4 6.16877 -0.00874 0.00782 0.00768 0.01544 6.18421 R5 3.05042 0.00988 -0.02335 0.00357 -0.01972 3.03070 R6 1.88331 -0.00003 0.00028 -0.00005 0.00023 1.88354 R7 2.76860 -0.00005 0.00050 -0.00058 -0.00008 2.76852 R8 2.05038 0.00001 -0.00029 0.00002 -0.00027 2.05011 R9 2.03949 0.00005 0.00030 0.00012 0.00042 2.03991 R10 2.04777 0.00001 -0.00008 0.00029 0.00021 2.04798 R11 2.03609 -0.00001 -0.00022 -0.00005 -0.00027 2.03581 R12 2.04663 -0.00001 0.00003 0.00002 0.00006 2.04668 R13 2.04545 0.00004 -0.00028 0.00019 -0.00009 2.04536 R14 1.83286 0.00000 0.00021 -0.00002 0.00019 1.83305 R15 2.16380 -0.07434 0.00000 0.00000 0.00000 2.16380 A1 2.12617 0.01116 -0.00789 0.00037 -0.00725 2.11892 A2 2.13712 -0.00845 -0.00138 -0.00028 -0.00174 2.13537 A3 0.93338 -0.01430 -0.01197 -0.00156 -0.01345 0.91993 A4 2.01990 -0.00271 0.00927 -0.00010 0.00899 2.02889 A5 3.03072 -0.00414 -0.01087 -0.00041 -0.01260 3.01812 A6 1.20678 0.00596 0.01015 0.00116 0.01118 1.21797 A7 1.97518 -0.00988 0.01136 0.00214 0.01344 1.98862 A8 2.07904 -0.00002 0.00068 0.00004 0.00073 2.07978 A9 2.13696 0.00003 -0.00036 0.00032 -0.00004 2.13692 A10 2.06689 0.00000 -0.00043 -0.00028 -0.00071 2.06618 A11 1.90971 0.00002 0.00081 0.00086 0.00168 1.91139 A12 1.88779 -0.00003 -0.00293 -0.00022 -0.00315 1.88463 A13 1.92563 0.00003 0.00100 -0.00040 0.00060 1.92623 A14 1.91292 0.00001 0.00010 0.00093 0.00103 1.91395 A15 1.89387 -0.00002 0.00071 -0.00048 0.00023 1.89410 A16 1.93389 -0.00001 0.00032 -0.00066 -0.00034 1.93355 A17 1.87770 -0.00011 0.00156 -0.00157 -0.00002 1.87768 A18 1.93426 -0.00005 0.00035 -0.00042 -0.00007 1.93419 A19 1.92561 0.00016 -0.00209 0.00120 -0.00088 1.92473 A20 1.90719 0.00005 -0.00052 0.00039 -0.00013 1.90707 A21 1.91264 -0.00003 0.00073 0.00003 0.00076 1.91340 A22 1.90615 -0.00003 0.00000 0.00034 0.00035 1.90650 A23 1.96067 0.00001 -0.01067 0.00037 -0.01029 1.95037 D1 3.09643 -0.00321 0.00637 0.00049 0.00727 3.10371 D2 -0.04660 -0.00110 0.00624 0.00150 0.00784 -0.03876 D3 0.04505 0.00085 0.00091 -0.00029 0.00010 0.04515 D4 3.13043 0.00149 -0.00232 0.00046 -0.00205 3.12838 D5 0.01542 0.00145 0.00189 -0.00301 -0.00131 0.01411 D6 -0.00981 -0.00049 -0.00220 -0.00048 -0.00258 -0.01239 D7 -3.12482 -0.00052 0.00202 -0.00395 -0.00184 -3.12666 D8 -2.43949 -0.00100 -0.13882 -0.01120 -0.14993 -2.58942 D9 0.72869 -0.00104 -0.13460 -0.01468 -0.14919 0.57950 D10 -1.94791 -0.00045 -0.00734 -0.00323 -0.01056 -1.95847 D11 0.13499 -0.00045 -0.00847 -0.00175 -0.01021 0.12478 D12 2.25285 -0.00046 -0.00934 -0.00294 -0.01227 2.24058 D13 1.19233 0.00155 -0.00747 -0.00229 -0.01003 1.18229 D14 -3.00796 0.00155 -0.00860 -0.00080 -0.00969 -3.01765 D15 -0.89011 0.00154 -0.00947 -0.00199 -0.01174 -0.90185 D16 -2.02670 -0.00111 -0.00158 -0.00157 -0.00289 -2.02958 D17 0.05620 -0.00111 -0.00271 -0.00009 -0.00254 0.05367 D18 2.17406 -0.00112 -0.00358 -0.00128 -0.00459 2.16947 D19 1.36689 0.00097 0.00628 0.00125 0.00728 1.37417 D20 0.60289 0.00021 0.14565 0.01328 0.15896 0.76185 D21 -1.85744 -0.00105 0.01139 0.00288 0.01449 -1.84295 D22 -0.10166 0.00006 -0.02790 0.00973 -0.01817 -0.11983 D23 1.98239 0.00003 -0.02737 0.00900 -0.01837 1.96401 D24 -2.18734 0.00007 -0.02853 0.00996 -0.01857 -2.20591 D25 3.06634 0.00003 -0.02373 0.00627 -0.01746 3.04888 D26 -1.13280 0.00000 -0.02320 0.00554 -0.01766 -1.15046 D27 0.98066 0.00004 -0.02436 0.00650 -0.01786 0.96280 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.062680 0.001800 NO RMS Displacement 0.016282 0.001200 NO Predicted change in Energy=-3.285964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040008 -0.243931 0.082757 2 8 0 0.258578 0.946350 -0.174494 3 7 0 1.020191 -1.061328 0.493815 4 1 0 0.804414 -2.011718 0.702765 5 6 0 -1.336627 -0.860644 -0.044777 6 1 0 -1.710114 -1.120193 0.940156 7 1 0 -1.988307 -0.129957 -0.499391 8 1 0 -1.291934 -1.762130 -0.644633 9 6 0 2.398874 -0.602699 0.681502 10 1 0 2.457105 0.410154 0.319111 11 1 0 2.672288 -0.623653 1.729270 12 1 0 3.081943 -1.228838 0.122163 13 8 0 -2.069191 1.940660 -1.137239 14 1 0 -1.931173 2.081968 -2.086923 15 1 0 -1.028051 1.744873 -0.702736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237222 0.000000 3 N 1.340845 2.248879 0.000000 4 H 2.023314 3.133318 0.996725 0.000000 5 C 1.513845 2.413863 2.425892 2.543197 0.000000 6 H 2.136796 3.064113 2.767174 2.678437 1.084874 7 H 2.113279 2.512466 3.302267 3.575681 1.079474 8 H 2.146647 3.156102 2.670788 2.504486 1.083744 9 C 2.459971 2.777255 1.465037 2.127930 3.814182 10 H 2.515163 2.316176 2.064097 2.957032 4.017430 11 H 3.127954 3.451843 2.108870 2.543499 4.390309 12 H 3.197649 3.576427 2.101667 2.477324 4.437026 13 O 3.272545 2.708144 4.606143 5.221543 3.094742 14 H 3.742041 3.121222 5.025044 5.658981 3.630814 15 H 2.390207 1.603775 3.674478 4.409687 2.704967 6 7 8 9 10 6 H 0.000000 7 H 1.769252 0.000000 8 H 1.760260 1.780455 0.000000 9 C 4.149516 4.567860 4.089618 0.000000 10 H 4.482563 4.552290 4.438796 1.077306 0.000000 11 H 4.480480 5.189587 4.758845 1.083057 1.761707 12 H 4.862584 5.225064 4.472490 1.082356 1.765079 13 O 3.716629 2.168144 3.815422 5.453448 4.995073 14 H 4.412018 2.723258 4.155228 5.798355 5.276452 15 H 3.372374 2.116229 3.517397 4.378472 3.869361 11 12 13 14 15 11 H 0.000000 12 H 1.765463 0.000000 13 O 6.105261 6.177863 0.000000 14 H 6.563199 6.401002 0.970008 0.000000 15 H 5.021661 5.139597 1.145032 1.686783 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220456 0.246653 -0.030179 2 8 0 -0.270529 -0.886161 -0.110082 3 7 0 1.546293 0.429347 0.051329 4 1 0 1.906441 1.357297 0.102938 5 6 0 -0.629839 1.499096 -0.019646 6 1 0 -0.461556 2.059061 -0.933469 7 1 0 -1.665101 1.198569 0.036732 8 1 0 -0.365368 2.127418 0.822832 9 6 0 2.495770 -0.686237 0.034027 10 1 0 1.925570 -1.599505 0.071464 11 1 0 3.089452 -0.672464 -0.871713 12 1 0 3.153225 -0.632631 0.892148 13 8 0 -2.955466 -0.542682 -0.025348 14 1 0 -3.243177 -0.869880 0.841300 15 1 0 -1.873903 -0.899624 -0.143302 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7945020 1.6684184 1.3694407 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8120711268 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000207 -0.000155 0.001187 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221334497 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001247484 0.000993581 -0.000706094 2 8 -0.000394280 -0.000318777 0.000011133 3 7 -0.000697782 -0.000592568 0.000642344 4 1 -0.000019919 0.000026472 0.000002751 5 6 0.000177358 -0.000171869 -0.000080564 6 1 -0.000049223 -0.000001631 0.000014082 7 1 -0.000051549 0.000086116 0.000024414 8 1 -0.000024821 0.000047405 0.000019146 9 6 -0.000005071 -0.000037729 -0.000007895 10 1 -0.000007802 0.000000723 0.000025418 11 1 0.000034381 -0.000056602 -0.000025019 12 1 0.000044842 0.000051467 -0.000017753 13 8 0.076862556 -0.014588566 0.032183144 14 1 -0.000253845 0.000009673 -0.000039920 15 1 -0.076862329 0.014552304 -0.032045189 ------------------------------------------------------------------- Cartesian Forces: Max 0.076862556 RMS 0.017831077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074276885 RMS 0.009824269 Search for a local minimum. Step number 40 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 DE= -1.12D-05 DEPred=-3.29D-06 R= 3.39D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D+00 8.1951D-01 Trust test= 3.39D+00 RLast= 2.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00123 0.00224 0.00859 0.00993 Eigenvalues --- 0.01811 0.02371 0.03739 0.05800 0.06318 Eigenvalues --- 0.06702 0.07487 0.07896 0.12117 0.15399 Eigenvalues --- 0.15939 0.16147 0.16677 0.17012 0.17848 Eigenvalues --- 0.18928 0.23341 0.23868 0.27339 0.32157 Eigenvalues --- 0.34778 0.35617 0.35852 0.35974 0.36425 Eigenvalues --- 0.36516 0.37126 0.41795 0.47152 0.48255 Eigenvalues --- 0.53209 0.65038 0.959281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.08315028D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48198 1.82799 -1.27503 -0.34641 0.31147 Iteration 1 RMS(Cart)= 0.02917423 RMS(Int)= 0.00348745 Iteration 2 RMS(Cart)= 0.00393141 RMS(Int)= 0.00012999 Iteration 3 RMS(Cart)= 0.00002585 RMS(Int)= 0.00012510 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012510 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33801 0.00056 -0.00166 -0.00011 -0.00176 2.33625 R2 2.53383 0.00008 0.00069 0.00006 0.00075 2.53458 R3 2.86075 -0.00003 0.00308 -0.00012 0.00296 2.86372 R4 6.18421 -0.00858 -0.01960 0.00276 -0.01694 6.16727 R5 3.03070 0.00967 0.02569 0.00114 0.02693 3.05763 R6 1.88354 -0.00002 -0.00025 -0.00004 -0.00029 1.88325 R7 2.76852 0.00005 0.00032 -0.00058 -0.00027 2.76825 R8 2.05011 0.00003 -0.00021 0.00012 -0.00009 2.05002 R9 2.03991 0.00008 -0.00091 0.00023 -0.00068 2.03923 R10 2.04798 -0.00005 0.00042 -0.00008 0.00034 2.04832 R11 2.03581 -0.00001 0.00026 0.00005 0.00031 2.03612 R12 2.04668 -0.00001 -0.00024 -0.00007 -0.00031 2.04637 R13 2.04536 0.00001 0.00040 0.00012 0.00051 2.04587 R14 1.83305 0.00000 0.00001 -0.00007 -0.00006 1.83299 R15 2.16380 -0.07428 0.00000 0.00000 0.00000 2.16380 A1 2.11892 0.01113 0.00836 0.00141 0.01010 2.12902 A2 2.13537 -0.00853 0.00382 -0.00123 0.00248 2.13785 A3 0.91993 -0.01455 0.01800 -0.00088 0.01720 0.93713 A4 2.02889 -0.00260 -0.01218 -0.00018 -0.01258 2.01632 A5 3.01812 -0.00405 0.02421 0.00093 0.02556 3.04368 A6 1.21797 0.00610 -0.01472 -0.00037 -0.01516 1.20280 A7 1.98862 -0.00991 -0.01951 0.00203 -0.01759 1.97102 A8 2.07978 -0.00005 -0.00139 0.00034 -0.00105 2.07872 A9 2.13692 0.00006 0.00061 0.00007 0.00068 2.13760 A10 2.06618 -0.00001 0.00089 -0.00036 0.00053 2.06670 A11 1.91139 0.00005 -0.00037 -0.00036 -0.00073 1.91065 A12 1.88463 -0.00004 0.00442 0.00041 0.00483 1.88946 A13 1.92623 0.00004 -0.00348 0.00000 -0.00348 1.92275 A14 1.91395 -0.00003 0.00183 -0.00077 0.00105 1.91500 A15 1.89410 -0.00002 -0.00075 0.00019 -0.00056 1.89354 A16 1.93355 0.00001 -0.00161 0.00050 -0.00110 1.93244 A17 1.87768 -0.00002 -0.00079 -0.00073 -0.00152 1.87616 A18 1.93419 0.00001 -0.00135 -0.00063 -0.00199 1.93220 A19 1.92473 0.00008 0.00304 0.00093 0.00397 1.92870 A20 1.90707 0.00000 0.00125 0.00028 0.00153 1.90860 A21 1.91340 -0.00003 -0.00170 -0.00011 -0.00181 1.91159 A22 1.90650 -0.00005 -0.00047 0.00025 -0.00022 1.90628 A23 1.95037 0.00036 0.00881 -0.00012 0.00869 1.95906 D1 3.10371 -0.00262 0.00710 -0.00044 0.00633 3.11004 D2 -0.03876 -0.00090 0.00808 -0.00097 0.00704 -0.03172 D3 0.04515 0.00076 -0.00014 -0.00146 -0.00124 0.04391 D4 3.12838 0.00124 0.00447 0.00132 0.00594 3.13432 D5 0.01411 0.00121 -0.00042 -0.00132 -0.00159 0.01252 D6 -0.01239 -0.00037 0.00353 0.00181 0.00527 -0.00712 D7 -3.12666 -0.00040 -0.00136 -0.00083 -0.00226 -3.12892 D8 -2.58942 -0.00081 0.11339 -0.00210 0.11122 -2.47820 D9 0.57950 -0.00084 0.10851 -0.00474 0.10369 0.68318 D10 -1.95847 -0.00038 -0.01836 0.00330 -0.01507 -1.97354 D11 0.12478 -0.00042 -0.01377 0.00241 -0.01137 0.11341 D12 2.24058 -0.00041 -0.01507 0.00329 -0.01179 2.22879 D13 1.18229 0.00125 -0.01741 0.00280 -0.01439 1.16790 D14 -3.01765 0.00121 -0.01282 0.00191 -0.01069 -3.02834 D15 -0.90185 0.00122 -0.01412 0.00279 -0.01111 -0.91296 D16 -2.02958 -0.00084 -0.01282 0.00375 -0.00927 -2.03885 D17 0.05367 -0.00088 -0.00823 0.00286 -0.00556 0.04810 D18 2.16947 -0.00087 -0.00953 0.00374 -0.00599 2.16348 D19 1.37417 0.00092 -0.00714 0.00321 -0.00373 1.37044 D20 0.76185 0.00018 -0.11159 0.00713 -0.10448 0.65737 D21 -1.84295 -0.00081 0.00002 0.00359 0.00343 -1.83952 D22 -0.11983 0.00005 0.06525 0.00689 0.07213 -0.04770 D23 1.96401 0.00006 0.06549 0.00642 0.07191 2.03593 D24 -2.20591 0.00006 0.06604 0.00693 0.07297 -2.13294 D25 3.04888 0.00003 0.06043 0.00426 0.06468 3.11356 D26 -1.15046 0.00003 0.06068 0.00378 0.06446 -1.08600 D27 0.96280 0.00003 0.06122 0.00430 0.06552 1.02832 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.142804 0.001800 NO RMS Displacement 0.032850 0.001200 NO Predicted change in Energy=-3.568412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050412 -0.226403 0.079255 2 8 0 0.274258 0.959450 -0.189180 3 7 0 1.017761 -1.054141 0.501166 4 1 0 0.788040 -2.000792 0.711489 5 6 0 -1.328446 -0.842770 -0.044533 6 1 0 -1.697183 -1.105000 0.941426 7 1 0 -1.984565 -0.115320 -0.497094 8 1 0 -1.282394 -1.743843 -0.645229 9 6 0 2.402343 -0.614457 0.689662 10 1 0 2.458550 0.417872 0.386217 11 1 0 2.692819 -0.699222 1.729419 12 1 0 3.074528 -1.207245 0.082333 13 8 0 -2.086981 1.914453 -1.145183 14 1 0 -1.963959 2.052481 -2.097375 15 1 0 -1.037179 1.743851 -0.721025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236289 0.000000 3 N 1.341239 2.254755 0.000000 4 H 2.022937 3.136592 0.996573 0.000000 5 C 1.515414 2.416108 2.418088 2.528259 0.000000 6 H 2.137605 3.070310 2.750879 2.651725 1.084825 7 H 2.117935 2.520362 3.300283 3.564129 1.079115 8 H 2.145663 3.152608 2.660944 2.488654 1.083923 9 C 2.460643 2.788959 1.464896 2.127999 3.809193 10 H 2.511662 2.322825 2.062985 2.957422 4.014486 11 H 3.151018 3.504519 2.107224 2.521597 4.397509 12 H 3.179205 3.551028 2.104555 2.500717 4.419855 13 O 3.263580 2.720555 4.600264 5.200203 3.064161 14 H 3.740150 3.137761 5.029330 5.647321 3.605623 15 H 2.388557 1.618027 3.680392 4.405210 2.689439 6 7 8 9 10 6 H 0.000000 7 H 1.769575 0.000000 8 H 1.760012 1.779628 0.000000 9 C 4.136439 4.571924 4.078570 0.000000 10 H 4.460662 4.561338 4.442021 1.077470 0.000000 11 H 4.478583 5.213082 4.746841 1.082892 1.762660 12 H 4.849507 5.207923 4.449725 1.082627 1.764308 13 O 3.690931 2.133186 3.778947 5.469558 5.024618 14 H 4.390350 2.694566 4.121327 5.826210 5.329049 15 H 3.363822 2.098619 3.497125 4.402496 3.899273 11 12 13 14 15 11 H 0.000000 12 H 1.765412 0.000000 13 O 6.159636 6.155726 0.000000 14 H 6.625844 6.384614 0.969978 0.000000 15 H 5.087845 5.124499 1.145032 1.687753 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218077 0.229534 -0.029769 2 8 0 -0.264639 -0.906187 -0.104175 3 7 0 1.541159 0.435456 0.047516 4 1 0 1.884059 1.369729 0.099576 5 6 0 -0.639005 1.479250 -0.019788 6 1 0 -0.464969 2.044384 -0.929283 7 1 0 -1.674269 1.178814 0.029768 8 1 0 -0.379801 2.103353 0.827678 9 6 0 2.510250 -0.663001 0.034186 10 1 0 1.954050 -1.585321 0.004043 11 1 0 3.148395 -0.600055 -0.838432 12 1 0 3.123042 -0.638983 0.926369 13 8 0 -2.957203 -0.524490 -0.027825 14 1 0 -3.257551 -0.846871 0.836304 15 1 0 -1.882257 -0.902527 -0.140414 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9076888 1.6616801 1.3691587 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8339220070 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000581 0.000575 -0.001475 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221327001 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426103 -0.002061114 -0.000623888 2 8 0.000003424 -0.000011241 0.000056247 3 7 0.000970791 0.001287594 0.000502406 4 1 -0.000056670 0.000027121 0.000005036 5 6 0.000130405 -0.000173234 -0.000079073 6 1 -0.000056575 0.000000599 0.000043801 7 1 0.000000227 0.000075403 0.000040321 8 1 -0.000073260 0.000025017 0.000041204 9 6 -0.000038765 0.000042486 -0.000019665 10 1 0.000071560 0.000022954 0.000006514 11 1 0.000025659 -0.000014072 -0.000024306 12 1 0.000017699 0.000043487 -0.000007077 13 8 0.078231374 -0.012193126 0.031614780 14 1 -0.000110291 -0.000012296 0.000003483 15 1 -0.077689474 0.012940423 -0.031559784 ------------------------------------------------------------------- Cartesian Forces: Max 0.078231374 RMS 0.017936353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074489350 RMS 0.009852414 Search for a local minimum. Step number 41 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 DE= 7.50D-06 DEPred=-3.57D-07 R=-2.10D+01 Trust test=-2.10D+01 RLast= 2.58D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00066 0.00126 0.00220 0.00869 0.00977 Eigenvalues --- 0.01808 0.02227 0.03640 0.05832 0.06411 Eigenvalues --- 0.06705 0.07488 0.07900 0.13087 0.15352 Eigenvalues --- 0.15942 0.16236 0.16698 0.17031 0.17854 Eigenvalues --- 0.18920 0.23325 0.23721 0.26896 0.32207 Eigenvalues --- 0.35198 0.35624 0.35854 0.35996 0.36388 Eigenvalues --- 0.36534 0.37226 0.41503 0.47164 0.48291 Eigenvalues --- 0.53074 0.65047 0.959341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.09553819D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86201 1.40625 -1.31775 0.36403 -0.31455 Iteration 1 RMS(Cart)= 0.02336168 RMS(Int)= 0.01843352 Iteration 2 RMS(Cart)= 0.00604808 RMS(Int)= 0.00058679 Iteration 3 RMS(Cart)= 0.00017366 RMS(Int)= 0.00035000 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00034999 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034999 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33625 0.00090 0.00245 -0.00053 0.00192 2.33817 R2 2.53458 -0.00001 -0.00109 0.00050 -0.00059 2.53399 R3 2.86372 0.00002 -0.00355 -0.00011 -0.00366 2.86006 R4 6.16727 -0.00867 0.02405 0.00025 0.02423 6.19151 R5 3.05763 0.00981 -0.03494 0.00010 -0.03476 3.02287 R6 1.88325 -0.00001 0.00040 0.00004 0.00043 1.88368 R7 2.76825 0.00009 -0.00003 0.00045 0.00042 2.76867 R8 2.05002 0.00006 -0.00039 0.00010 -0.00030 2.04973 R9 2.03923 0.00003 0.00073 0.00008 0.00082 2.04005 R10 2.04832 -0.00005 0.00020 -0.00021 -0.00001 2.04831 R11 2.03612 0.00002 -0.00044 0.00005 -0.00039 2.03573 R12 2.04637 -0.00002 0.00012 -0.00004 0.00008 2.04645 R13 2.04587 -0.00001 -0.00026 -0.00009 -0.00034 2.04552 R14 1.83299 -0.00002 0.00029 -0.00020 0.00009 1.83308 R15 2.16380 -0.07449 0.00000 0.00000 0.00000 2.16380 A1 2.12902 0.01052 -0.01231 -0.00038 -0.01231 2.11671 A2 2.13785 -0.00830 -0.00311 0.00015 -0.00309 2.13476 A3 0.93713 -0.01446 -0.02262 -0.00067 -0.02314 0.91400 A4 2.01632 -0.00223 0.01542 0.00023 0.01541 2.03172 A5 3.04368 -0.00503 -0.02235 -0.00062 -0.02491 3.01876 A6 1.20280 0.00627 0.01881 0.00081 0.01945 1.22225 A7 1.97102 -0.00961 0.02245 0.00195 0.02432 1.99534 A8 2.07872 -0.00002 0.00133 -0.00030 0.00103 2.07975 A9 2.13760 -0.00006 -0.00024 -0.00010 -0.00033 2.13727 A10 2.06670 0.00008 -0.00116 0.00040 -0.00075 2.06595 A11 1.91065 0.00003 0.00242 0.00046 0.00288 1.91353 A12 1.88946 -0.00010 -0.00531 -0.00086 -0.00618 1.88329 A13 1.92275 0.00013 0.00141 0.00067 0.00208 1.92483 A14 1.91500 -0.00002 0.00117 -0.00011 0.00107 1.91607 A15 1.89354 -0.00005 0.00056 -0.00007 0.00049 1.89403 A16 1.93244 0.00001 -0.00019 -0.00007 -0.00027 1.93217 A17 1.87616 0.00009 0.00050 0.00110 0.00159 1.87775 A18 1.93220 0.00001 0.00022 0.00029 0.00050 1.93271 A19 1.92870 0.00002 -0.00220 -0.00057 -0.00277 1.92594 A20 1.90860 -0.00004 -0.00048 0.00002 -0.00045 1.90815 A21 1.91159 -0.00006 0.00146 -0.00036 0.00110 1.91268 A22 1.90628 -0.00003 0.00052 -0.00045 0.00007 1.90635 A23 1.95906 0.00014 -0.01696 0.00285 -0.01411 1.94495 D1 3.11004 -0.00326 0.00978 0.00046 0.01098 3.12102 D2 -0.03172 -0.00107 0.01021 0.00020 0.01057 -0.02116 D3 0.04391 0.00119 0.00048 0.00011 -0.00034 0.04358 D4 3.13432 0.00148 -0.00392 0.00168 -0.00260 3.13172 D5 0.01252 0.00147 -0.00098 0.00168 0.00033 0.01285 D6 -0.00712 -0.00056 -0.00431 0.00192 -0.00220 -0.00932 D7 -3.12892 -0.00058 -0.00137 0.00192 0.00073 -3.12819 D8 -2.47820 -0.00092 -0.23888 -0.00734 -0.24603 -2.72424 D9 0.68318 -0.00094 -0.23594 -0.00734 -0.24310 0.44008 D10 -1.97354 -0.00029 -0.01236 -0.00505 -0.01740 -1.99094 D11 0.11341 -0.00036 -0.01269 -0.00544 -0.01812 0.09529 D12 2.22879 -0.00033 -0.01543 -0.00566 -0.02107 2.20772 D13 1.16790 0.00177 -0.01197 -0.00530 -0.01780 1.15009 D14 -3.02834 0.00170 -0.01230 -0.00568 -0.01852 -3.04685 D15 -0.91296 0.00173 -0.01504 -0.00590 -0.02147 -0.93443 D16 -2.03885 -0.00139 -0.00223 -0.00493 -0.00663 -2.04548 D17 0.04810 -0.00145 -0.00255 -0.00531 -0.00734 0.04076 D18 2.16348 -0.00143 -0.00529 -0.00553 -0.01029 2.15318 D19 1.37044 0.00108 0.01119 0.00376 0.01449 1.38493 D20 0.65737 0.00020 0.25099 0.01296 0.26397 0.92134 D21 -1.83952 -0.00115 0.02036 0.00386 0.02465 -1.81487 D22 -0.04770 0.00002 -0.04046 0.00837 -0.03209 -0.07979 D23 2.03593 0.00004 -0.04061 0.00924 -0.03137 2.00455 D24 -2.13294 0.00002 -0.04127 0.00847 -0.03280 -2.16574 D25 3.11356 0.00000 -0.03758 0.00838 -0.02920 3.08436 D26 -1.08600 0.00002 -0.03773 0.00924 -0.02848 -1.11448 D27 1.02832 0.00001 -0.03839 0.00848 -0.02991 0.99841 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.104214 0.001800 NO RMS Displacement 0.027406 0.001200 NO Predicted change in Energy=-3.122426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039767 -0.248284 0.077824 2 8 0 0.262402 0.937443 -0.196795 3 7 0 1.018692 -1.060129 0.502913 4 1 0 0.802294 -2.007841 0.723434 5 6 0 -1.338370 -0.861915 -0.043896 6 1 0 -1.703398 -1.136329 0.939953 7 1 0 -1.992474 -0.124222 -0.483640 8 1 0 -1.299477 -1.754285 -0.657935 9 6 0 2.398030 -0.600652 0.684238 10 1 0 2.448675 0.419888 0.343023 11 1 0 2.682523 -0.644074 1.728235 12 1 0 3.077590 -1.211481 0.103917 13 8 0 -2.062186 1.953070 -1.134882 14 1 0 -1.938842 2.072582 -2.089581 15 1 0 -1.017222 1.745143 -0.715461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237308 0.000000 3 N 1.340928 2.247634 0.000000 4 H 2.023437 3.132571 0.996802 0.000000 5 C 1.513479 2.413201 2.427762 2.546444 0.000000 6 H 2.137876 3.075240 2.758004 2.661748 1.084669 7 H 2.112021 2.508760 3.303986 3.579912 1.079546 8 H 2.145450 3.146032 2.683901 2.527827 1.083920 9 C 2.460347 2.775403 1.465118 2.127931 3.815641 10 H 2.513887 2.310640 2.064187 2.957897 4.016769 11 H 3.140807 3.473316 2.107807 2.530760 4.399487 12 H 3.186973 3.554375 2.102657 2.488968 4.432239 13 O 3.276404 2.704666 4.610157 5.229474 3.104562 14 H 3.741518 3.117155 5.028111 5.663631 3.627212 15 H 2.391710 1.599635 3.674089 4.412022 2.711252 6 7 8 9 10 6 H 0.000000 7 H 1.770464 0.000000 8 H 1.760190 1.779812 0.000000 9 C 4.144159 4.568090 4.099251 0.000000 10 H 4.474132 4.550081 4.447201 1.077263 0.000000 11 H 4.483304 5.197907 4.773123 1.082936 1.762246 12 H 4.854117 5.218515 4.475910 1.082445 1.764673 13 O 3.738724 2.178099 3.814930 5.451993 4.988258 14 H 4.419346 2.721740 4.135615 5.800751 5.281976 15 H 3.393246 2.121174 3.511264 4.373312 3.858644 11 12 13 14 15 11 H 0.000000 12 H 1.765343 0.000000 13 O 6.120038 6.161680 0.000000 14 H 6.581258 6.384441 0.970024 0.000000 15 H 5.036678 5.116687 1.145032 1.686655 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221182 0.250343 -0.024723 2 8 0 -0.272873 -0.882038 -0.092196 3 7 0 1.548525 0.427840 0.044137 4 1 0 1.912958 1.354555 0.088886 5 6 0 -0.626950 1.503823 -0.015834 6 1 0 -0.442744 2.074998 -0.919346 7 1 0 -1.663118 1.203188 0.021494 8 1 0 -0.376025 2.121261 0.838970 9 6 0 2.493377 -0.691792 0.028342 10 1 0 1.918634 -1.602884 0.037173 11 1 0 3.106591 -0.663459 -0.863800 12 1 0 3.132414 -0.657360 0.901344 13 8 0 -2.956332 -0.548446 -0.037599 14 1 0 -3.248662 -0.853844 0.835454 15 1 0 -1.871745 -0.901706 -0.137486 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7747442 1.6688333 1.3683209 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7843692234 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000209 -0.000220 0.001975 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221342969 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001967037 0.001643883 -0.000539654 2 8 -0.000376438 -0.000272869 -0.000036787 3 7 -0.001179407 -0.000968678 0.000589033 4 1 0.000002240 0.000039377 -0.000002038 5 6 0.000160912 -0.000155428 -0.000129743 6 1 -0.000049570 0.000013168 0.000029121 7 1 -0.000055635 0.000063746 -0.000001388 8 1 -0.000020079 0.000027691 0.000029386 9 6 0.000015168 -0.000120711 -0.000029832 10 1 -0.000078593 -0.000035603 0.000004694 11 1 0.000004878 -0.000042175 -0.000005016 12 1 0.000095711 0.000042794 -0.000020121 13 8 0.076886191 -0.015675637 0.030986503 14 1 -0.000251867 0.000069396 -0.000047477 15 1 -0.077120549 0.015371044 -0.030826681 ------------------------------------------------------------------- Cartesian Forces: Max 0.077120549 RMS 0.017802280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074400951 RMS 0.009827193 Search for a local minimum. Step number 42 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 DE= -1.60D-05 DEPred=-3.12D-06 R= 5.11D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 2.5227D+00 1.3518D+00 Trust test= 5.11D+00 RLast= 4.51D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00025 0.00107 0.00224 0.00858 0.00972 Eigenvalues --- 0.01803 0.02246 0.03641 0.05791 0.06319 Eigenvalues --- 0.06448 0.07487 0.07897 0.13255 0.15399 Eigenvalues --- 0.15958 0.16198 0.16670 0.17021 0.17772 Eigenvalues --- 0.18918 0.23329 0.23827 0.26987 0.32219 Eigenvalues --- 0.34802 0.35626 0.35843 0.35960 0.36378 Eigenvalues --- 0.36538 0.37204 0.41599 0.47164 0.48318 Eigenvalues --- 0.52865 0.63840 0.953541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.22336685D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29732 1.47283 -0.96449 0.21708 -0.02275 Iteration 1 RMS(Cart)= 0.03324081 RMS(Int)= 0.02345353 Iteration 2 RMS(Cart)= 0.01176456 RMS(Int)= 0.00092221 Iteration 3 RMS(Cart)= 0.00105146 RMS(Int)= 0.00035979 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00035978 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035978 Iteration 1 RMS(Cart)= 0.00005233 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33817 0.00060 -0.00302 -0.00008 -0.00311 2.33506 R2 2.53399 -0.00001 0.00114 -0.00008 0.00106 2.53504 R3 2.86006 -0.00001 0.00530 0.00018 0.00548 2.86554 R4 6.19151 -0.00838 -0.03331 0.00267 -0.03028 6.16123 R5 3.02287 0.00948 0.04934 0.00703 0.05596 3.07883 R6 1.88368 -0.00004 -0.00057 -0.00004 -0.00061 1.88307 R7 2.76867 -0.00002 -0.00048 0.00011 -0.00037 2.76830 R8 2.04973 0.00004 0.00018 0.00016 0.00034 2.05007 R9 2.04005 0.00008 -0.00119 -0.00001 -0.00120 2.03885 R10 2.04831 -0.00004 0.00024 -0.00003 0.00021 2.04852 R11 2.03573 -0.00004 0.00057 0.00007 0.00064 2.03637 R12 2.04645 0.00000 -0.00032 -0.00002 -0.00034 2.04611 R13 2.04552 0.00005 0.00066 0.00003 0.00069 2.04621 R14 1.83308 0.00002 -0.00014 -0.00001 -0.00014 1.83294 R15 2.16380 -0.07440 0.00000 0.00000 0.00000 2.16380 A1 2.11671 0.01072 0.01795 -0.00040 0.01615 2.13285 A2 2.13476 -0.00846 0.00448 0.00090 0.00572 2.14048 A3 0.91400 -0.01473 0.03236 0.00140 0.03343 0.94743 A4 2.03172 -0.00226 -0.02243 -0.00050 -0.02187 2.00986 A5 3.01876 -0.00441 0.04002 0.00078 0.04034 3.05910 A6 1.22225 0.00632 -0.02771 -0.00053 -0.02761 1.19464 A7 1.99534 -0.00991 -0.03352 -0.00010 -0.03316 1.96218 A8 2.07975 -0.00005 -0.00170 -0.00015 -0.00186 2.07789 A9 2.13727 0.00010 0.00078 -0.00047 0.00029 2.13756 A10 2.06595 -0.00004 0.00108 0.00064 0.00171 2.06766 A11 1.91353 0.00003 -0.00291 0.00021 -0.00271 1.91082 A12 1.88329 -0.00001 0.00874 -0.00057 0.00816 1.89145 A13 1.92483 0.00003 -0.00432 0.00061 -0.00371 1.92111 A14 1.91607 -0.00003 -0.00010 -0.00010 -0.00020 1.91586 A15 1.89403 -0.00002 -0.00083 -0.00016 -0.00099 1.89304 A16 1.93217 0.00000 -0.00063 0.00002 -0.00060 1.93157 A17 1.87775 -0.00014 -0.00231 0.00059 -0.00173 1.87603 A18 1.93271 -0.00002 -0.00190 0.00002 -0.00188 1.93082 A19 1.92594 0.00016 0.00523 0.00014 0.00537 1.93130 A20 1.90815 0.00005 0.00154 -0.00019 0.00135 1.90950 A21 1.91268 -0.00001 -0.00234 -0.00045 -0.00278 1.90990 A22 1.90635 -0.00004 -0.00029 -0.00010 -0.00039 1.90596 A23 1.94495 0.00043 0.01868 0.00098 0.01966 1.96461 D1 3.12102 -0.00221 -0.00401 -0.00118 -0.00457 3.11645 D2 -0.02116 -0.00077 -0.00327 -0.00008 -0.00331 -0.02446 D3 0.04358 0.00059 -0.00072 -0.00090 -0.00215 0.04142 D4 3.13172 0.00101 0.00687 -0.00121 0.00531 3.13703 D5 0.01285 0.00098 -0.00123 -0.00209 -0.00367 0.00918 D6 -0.00932 -0.00035 0.00617 -0.00225 0.00413 -0.00519 D7 -3.12819 -0.00037 -0.00194 -0.00313 -0.00485 -3.13304 D8 -2.72424 -0.00063 0.28856 0.00415 0.29283 -2.43141 D9 0.44008 -0.00066 0.28045 0.00326 0.28385 0.72393 D10 -1.99094 -0.00031 0.00225 -0.00078 0.00139 -1.98955 D11 0.09529 -0.00034 0.00563 -0.00111 0.00444 0.09973 D12 2.20772 -0.00033 0.00774 -0.00109 0.00657 2.21429 D13 1.15009 0.00107 0.00297 0.00027 0.00259 1.15268 D14 -3.04685 0.00104 0.00634 -0.00006 0.00563 -3.04122 D15 -0.93443 0.00105 0.00845 -0.00003 0.00776 -0.92667 D16 -2.04548 -0.00071 -0.00216 -0.00015 -0.00158 -2.04705 D17 0.04076 -0.00074 0.00122 -0.00049 0.00146 0.04223 D18 2.15318 -0.00073 0.00333 -0.00046 0.00360 2.15678 D19 1.38493 0.00074 -0.01460 0.00114 -0.01371 1.37122 D20 0.92134 0.00012 -0.29766 -0.00432 -0.30208 0.61926 D21 -1.81487 -0.00066 -0.01741 0.00190 -0.01515 -1.83002 D22 -0.07979 0.00005 0.08280 0.00007 0.08287 0.00308 D23 2.00455 0.00002 0.08216 0.00020 0.08237 2.08692 D24 -2.16574 0.00006 0.08403 0.00018 0.08421 -2.08153 D25 3.08436 0.00002 0.07478 -0.00079 0.07398 -3.12484 D26 -1.11448 -0.00001 0.07415 -0.00066 0.07348 -1.04100 D27 0.99841 0.00003 0.07601 -0.00069 0.07532 1.07374 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.192656 0.001800 NO RMS Displacement 0.045874 0.001200 NO Predicted change in Energy=-7.433909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056483 -0.217720 0.076855 2 8 0 0.286056 0.964156 -0.201210 3 7 0 1.015895 -1.049901 0.508819 4 1 0 0.777580 -1.993367 0.723401 5 6 0 -1.323968 -0.833307 -0.044859 6 1 0 -1.689164 -1.100554 0.941099 7 1 0 -1.982479 -0.105639 -0.493092 8 1 0 -1.278587 -1.731983 -0.649379 9 6 0 2.404149 -0.620753 0.694769 10 1 0 2.458952 0.422274 0.429608 11 1 0 2.707175 -0.746023 1.726681 12 1 0 3.068610 -1.189970 0.056834 13 8 0 -2.096378 1.902090 -1.148572 14 1 0 -1.986678 2.034075 -2.103215 15 1 0 -1.039640 1.745536 -0.736391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235660 0.000000 3 N 1.341487 2.256819 0.000000 4 H 2.022604 3.137427 0.996478 0.000000 5 C 1.516379 2.418160 2.414214 2.520410 0.000000 6 H 2.138597 3.077238 2.739850 2.632363 1.084851 7 H 2.120086 2.525056 3.299349 3.558272 1.078912 8 H 2.145418 3.149306 2.659193 2.486096 1.084030 9 C 2.460851 2.793033 1.464921 2.128524 3.806715 10 H 2.511152 2.326595 2.063004 2.957812 4.013986 11 H 3.166575 3.536000 2.106171 2.507144 4.404099 12 H 3.165214 3.528378 2.106548 2.517653 4.408207 13 O 3.260380 2.730056 4.598634 5.190232 3.049131 14 H 3.741363 3.150821 5.034787 5.643685 3.591365 15 H 2.391073 1.629246 3.686494 4.405983 2.685050 6 7 8 9 10 6 H 0.000000 7 H 1.769970 0.000000 8 H 1.759800 1.779012 0.000000 9 C 4.128692 4.573713 4.074814 0.000000 10 H 4.448314 4.566878 4.446823 1.077599 0.000000 11 H 4.480025 5.227843 4.743846 1.082756 1.763217 12 H 4.840075 5.195352 4.437413 1.082809 1.763512 13 O 3.680818 2.115089 3.758252 5.478812 5.042969 14 H 4.379757 2.677852 4.098564 5.844330 5.364394 15 H 3.366910 2.091647 3.486804 4.416698 3.918000 11 12 13 14 15 11 H 0.000000 12 H 1.765251 0.000000 13 O 6.193037 6.139294 0.000000 14 H 6.665532 6.373085 0.969947 0.000000 15 H 5.129641 5.111176 1.145031 1.687704 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217056 0.220740 -0.028658 2 8 0 -0.259648 -0.917207 -0.097119 3 7 0 1.538732 0.439081 0.042684 4 1 0 1.872333 1.376747 0.092313 5 6 0 -0.643967 1.468912 -0.018174 6 1 0 -0.464097 2.040148 -0.922740 7 1 0 -1.679120 1.167614 0.023409 8 1 0 -0.391105 2.088156 0.834890 9 6 0 2.517571 -0.650774 0.033658 10 1 0 1.970872 -1.576446 -0.040316 11 1 0 3.184107 -0.557839 -0.814549 12 1 0 3.100168 -0.648488 0.946374 13 8 0 -2.959168 -0.515236 -0.032206 14 1 0 -3.269300 -0.829755 0.831330 15 1 0 -1.888404 -0.907434 -0.135850 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9653901 1.6576224 1.3683606 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8151584686 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000368 0.000638 -0.002767 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320752. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221257554 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002535169 -0.003684912 -0.000474850 2 8 -0.000195254 0.000393029 -0.000151675 3 7 0.001865750 0.002070544 0.000427116 4 1 0.000032168 -0.000010933 -0.000002458 5 6 0.000081875 0.000023263 0.000007492 6 1 -0.000017180 0.000037370 0.000015966 7 1 -0.000028482 0.000033834 0.000051561 8 1 -0.000014377 0.000019250 0.000031152 9 6 -0.000039478 0.000055094 -0.000002653 10 1 0.000042583 -0.000005536 0.000007432 11 1 -0.000013091 0.000011606 -0.000008534 12 1 -0.000021438 -0.000009958 0.000001517 13 8 0.079442242 -0.010837188 0.030793366 14 1 -0.000105845 0.000002407 -0.000035538 15 1 -0.078494305 0.011902131 -0.030659895 ------------------------------------------------------------------- Cartesian Forces: Max 0.079442242 RMS 0.018042065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075091609 RMS 0.009928211 Search for a local minimum. Step number 43 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 DE= 8.54D-05 DEPred=-7.43D-05 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.53D-01 DXMaxT set to 7.50D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00067 0.00138 0.00218 0.00869 0.00978 Eigenvalues --- 0.01782 0.02041 0.03767 0.05824 0.06426 Eigenvalues --- 0.07022 0.07542 0.07908 0.13349 0.15429 Eigenvalues --- 0.15941 0.16226 0.16687 0.17011 0.17908 Eigenvalues --- 0.18878 0.23072 0.23664 0.26494 0.32167 Eigenvalues --- 0.34782 0.35620 0.35831 0.35945 0.36318 Eigenvalues --- 0.36531 0.37079 0.41222 0.47165 0.48309 Eigenvalues --- 0.52915 0.64782 0.957071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.30532860D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.07952 1.63849 0.09437 -0.42228 -0.39010 Iteration 1 RMS(Cart)= 0.02828560 RMS(Int)= 0.05878003 Iteration 2 RMS(Cart)= 0.01400340 RMS(Int)= 0.01892676 Iteration 3 RMS(Cart)= 0.00619133 RMS(Int)= 0.00059430 Iteration 4 RMS(Cart)= 0.00018477 RMS(Int)= 0.00029021 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00029021 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029021 Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33506 0.00105 0.00340 0.00012 0.00354 2.33860 R2 2.53504 0.00016 -0.00108 -0.00024 -0.00132 2.53373 R3 2.86554 -0.00007 -0.00607 -0.00011 -0.00618 2.85936 R4 6.16123 -0.00840 0.03753 0.00270 0.04005 6.20128 R5 3.07883 0.00946 -0.06228 0.00150 -0.06058 3.01825 R6 1.88307 0.00000 0.00073 -0.00006 0.00067 1.88374 R7 2.76830 -0.00002 0.00040 -0.00023 0.00017 2.76847 R8 2.05007 0.00001 -0.00071 0.00007 -0.00064 2.04943 R9 2.03885 0.00002 0.00130 0.00011 0.00141 2.04025 R10 2.04852 -0.00003 0.00016 -0.00003 0.00013 2.04865 R11 2.03637 -0.00001 -0.00072 -0.00009 -0.00081 2.03556 R12 2.04611 -0.00001 0.00014 0.00001 0.00015 2.04627 R13 2.04621 -0.00001 -0.00050 0.00013 -0.00037 2.04584 R14 1.83294 0.00002 0.00022 -0.00004 0.00018 1.83312 R15 2.16380 -0.07509 0.00000 0.00000 0.00000 2.16380 A1 2.13285 0.01046 -0.01832 0.00053 -0.01705 2.11580 A2 2.14048 -0.00838 -0.00615 -0.00074 -0.00715 2.13333 A3 0.94743 -0.01457 -0.03866 -0.00098 -0.03939 0.90803 A4 2.00986 -0.00208 0.02448 0.00021 0.02420 2.03406 A5 3.05910 -0.00548 -0.03917 -0.00037 -0.04127 3.01783 A6 1.19464 0.00631 0.03142 0.00027 0.03144 1.22608 A7 1.96218 -0.00977 0.03893 0.00198 0.04071 2.00288 A8 2.07789 0.00005 0.00188 -0.00005 0.00183 2.07972 A9 2.13756 -0.00005 0.00003 0.00039 0.00042 2.13797 A10 2.06766 -0.00001 -0.00196 -0.00032 -0.00229 2.06537 A11 1.91082 -0.00002 0.00462 -0.00012 0.00450 1.91532 A12 1.89145 0.00000 -0.00925 -0.00010 -0.00936 1.88209 A13 1.92111 0.00004 0.00232 0.00040 0.00271 1.92382 A14 1.91586 -0.00003 0.00221 -0.00053 0.00168 1.91754 A15 1.89304 0.00000 0.00090 0.00007 0.00096 1.89400 A16 1.93157 0.00001 -0.00067 0.00028 -0.00039 1.93117 A17 1.87603 0.00007 0.00149 -0.00108 0.00041 1.87644 A18 1.93082 -0.00001 0.00045 -0.00032 0.00013 1.93096 A19 1.93130 -0.00004 -0.00404 0.00103 -0.00302 1.92829 A20 1.90950 -0.00002 -0.00037 0.00027 -0.00011 1.90939 A21 1.90990 -0.00001 0.00217 -0.00005 0.00213 1.91203 A22 1.90596 0.00001 0.00036 0.00013 0.00050 1.90646 A23 1.96461 0.00015 -0.02518 0.00193 -0.02325 1.94136 D1 3.11645 -0.00329 0.02008 0.00104 0.02155 3.13800 D2 -0.02446 -0.00098 0.01941 0.00054 0.02004 -0.00442 D3 0.04142 0.00164 0.00078 0.00114 0.00132 0.04275 D4 3.13703 0.00152 -0.00273 0.00067 -0.00227 3.13476 D5 0.00918 0.00153 0.00181 -0.00105 0.00054 0.00973 D6 -0.00519 -0.00063 -0.00211 0.00114 -0.00086 -0.00606 D7 -3.13304 -0.00063 0.00244 -0.00058 0.00196 -3.13108 D8 -2.43141 -0.00089 -0.41434 -0.00249 -0.41671 -2.84812 D9 0.72393 -0.00088 -0.40979 -0.00421 -0.41390 0.31003 D10 -1.98955 -0.00019 -0.03014 0.00460 -0.02553 -2.01508 D11 0.09973 -0.00024 -0.03031 0.00383 -0.02648 0.07325 D12 2.21429 -0.00020 -0.03554 0.00435 -0.03118 2.18311 D13 1.15268 0.00197 -0.03077 0.00413 -0.02695 1.12572 D14 -3.04122 0.00192 -0.03094 0.00336 -0.02790 -3.06913 D15 -0.92667 0.00195 -0.03617 0.00389 -0.03260 -0.95927 D16 -2.04705 -0.00172 -0.01196 0.00413 -0.00753 -2.05458 D17 0.04223 -0.00177 -0.01213 0.00335 -0.00847 0.03375 D18 2.15678 -0.00174 -0.01736 0.00388 -0.01317 2.14361 D19 1.37122 0.00123 0.02283 -0.00049 0.02205 1.39327 D20 0.61926 0.00019 0.44472 0.00258 0.44734 1.06660 D21 -1.83002 -0.00131 0.04009 -0.00105 0.03930 -1.79072 D22 0.00308 -0.00001 -0.04781 0.00586 -0.04195 -0.03887 D23 2.08692 0.00000 -0.04709 0.00535 -0.04175 2.04517 D24 -2.08153 -0.00002 -0.04903 0.00598 -0.04305 -2.12457 D25 -3.12484 -0.00001 -0.04333 0.00415 -0.03918 3.11916 D26 -1.04100 0.00000 -0.04262 0.00363 -0.03899 -1.07998 D27 1.07374 -0.00001 -0.04455 0.00427 -0.04028 1.03346 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.151286 0.001800 NO RMS Displacement 0.041711 0.001200 NO Predicted change in Energy=-3.292719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040008 -0.252437 0.073667 2 8 0 0.265107 0.929261 -0.216859 3 7 0 1.017413 -1.058759 0.512125 4 1 0 0.800423 -2.003908 0.742963 5 6 0 -1.339263 -0.863547 -0.043194 6 1 0 -1.699014 -1.146558 0.939991 7 1 0 -1.994390 -0.121330 -0.473982 8 1 0 -1.304750 -1.750453 -0.665668 9 6 0 2.397635 -0.599616 0.686581 10 1 0 2.440063 0.428312 0.367427 11 1 0 2.693370 -0.665966 1.726137 12 1 0 3.073504 -1.193965 0.084919 13 8 0 -2.056570 1.964653 -1.133643 14 1 0 -1.946979 2.066322 -2.092101 15 1 0 -1.008553 1.746906 -0.727017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237532 0.000000 3 N 1.340790 2.247133 0.000000 4 H 2.023323 3.132300 0.996834 0.000000 5 C 1.513110 2.412120 2.429075 2.548866 0.000000 6 H 2.138730 3.083034 2.751318 2.649727 1.084513 7 H 2.110897 2.505031 3.304866 3.582742 1.079656 8 H 2.144538 3.137953 2.694081 2.545630 1.084097 9 C 2.460609 2.775129 1.465012 2.127511 3.816626 10 H 2.511966 2.307113 2.063069 2.957219 4.015073 11 H 3.153092 3.495203 2.106406 2.517930 4.408140 12 H 3.176271 3.533589 2.104352 2.501185 4.426974 13 O 3.281574 2.702353 4.615078 5.237704 3.114856 14 H 3.743704 3.114926 5.033462 5.670325 3.626496 15 H 2.395402 1.597190 3.675836 4.416090 2.718722 6 7 8 9 10 6 H 0.000000 7 H 1.771345 0.000000 8 H 1.760192 1.779435 0.000000 9 C 4.140759 4.567882 4.106173 0.000000 10 H 4.465423 4.546916 4.453979 1.077170 0.000000 11 H 4.487987 5.206943 4.783493 1.082838 1.762868 12 H 4.848744 5.210227 4.476848 1.082612 1.764325 13 O 3.755988 2.188685 3.819195 5.452397 4.983298 14 H 4.424666 2.721466 4.124918 5.805512 5.289470 15 H 3.409955 2.127489 3.510416 4.371103 3.850902 11 12 13 14 15 11 H 0.000000 12 H 1.765469 0.000000 13 O 6.136810 6.146497 0.000000 14 H 6.601302 6.369783 0.970045 0.000000 15 H 5.054123 5.096190 1.145032 1.687046 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222482 0.253448 -0.019859 2 8 0 -0.275756 -0.877952 -0.076233 3 7 0 1.550928 0.425911 0.036765 4 1 0 1.919349 1.351357 0.075420 5 6 0 -0.623188 1.508151 -0.012017 6 1 0 -0.428496 2.086713 -0.908415 7 1 0 -1.659979 1.207989 0.012972 8 1 0 -0.380885 2.118080 0.850853 9 6 0 2.491665 -0.697080 0.023813 10 1 0 1.912353 -1.604982 0.003623 11 1 0 3.124532 -0.654645 -0.853806 12 1 0 3.111367 -0.682399 0.911395 13 8 0 -2.958347 -0.552924 -0.048410 14 1 0 -3.255943 -0.839709 0.829189 15 1 0 -1.871724 -0.903892 -0.133069 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7574679 1.6681583 1.3667342 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7338614965 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000272 -0.000327 0.003368 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221335001 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002240647 0.002580100 -0.000538046 2 8 -0.000107812 -0.000512316 0.000037698 3 7 -0.001422420 -0.001553183 0.000492826 4 1 -0.000042830 0.000027410 -0.000014359 5 6 0.000102704 -0.000208464 -0.000207074 6 1 -0.000059036 0.000025606 0.000034879 7 1 -0.000042669 0.000052910 0.000043375 8 1 -0.000032488 0.000038177 0.000052490 9 6 -0.000033394 0.000050769 0.000009776 10 1 0.000049105 0.000028421 0.000008066 11 1 0.000020411 -0.000019239 -0.000028683 12 1 0.000015709 0.000014759 -0.000008533 13 8 0.076889077 -0.016570759 0.030027755 14 1 -0.000166750 0.000113847 -0.000012273 15 1 -0.077410252 0.015931962 -0.029897896 ------------------------------------------------------------------- Cartesian Forces: Max 0.077410252 RMS 0.017792216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074567034 RMS 0.009836655 Search for a local minimum. Step number 44 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 42 43 44 DE= -7.74D-05 DEPred=-3.29D-06 R= 2.35D+01 TightC=F SS= 1.41D+00 RLast= 7.59D-01 DXNew= 1.2613D+00 2.2769D+00 Trust test= 2.35D+01 RLast= 7.59D-01 DXMaxT set to 1.26D+00 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00013 0.00089 0.00223 0.00850 0.00949 Eigenvalues --- 0.01767 0.02072 0.03165 0.05513 0.05979 Eigenvalues --- 0.06447 0.07481 0.07906 0.12447 0.15473 Eigenvalues --- 0.15960 0.16170 0.16658 0.17047 0.17692 Eigenvalues --- 0.18871 0.22923 0.23714 0.26338 0.32216 Eigenvalues --- 0.33938 0.35633 0.35822 0.35933 0.36307 Eigenvalues --- 0.36538 0.37052 0.41275 0.47161 0.48343 Eigenvalues --- 0.52547 0.62826 0.948931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.46802095D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.50971 1.16226 0.09689 0.79414 -0.54358 Iteration 1 RMS(Cart)= 0.02997893 RMS(Int)= 0.11277215 Iteration 2 RMS(Cart)= 0.01868727 RMS(Int)= 0.07254563 Iteration 3 RMS(Cart)= 0.00929150 RMS(Int)= 0.02937283 Iteration 4 RMS(Cart)= 0.00488268 RMS(Int)= 0.00295364 Iteration 5 RMS(Cart)= 0.00065269 RMS(Int)= 0.00290441 Iteration 6 RMS(Cart)= 0.00001298 RMS(Int)= 0.00290439 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00290439 Iteration 1 RMS(Cart)= 0.00036818 RMS(Int)= 0.00011715 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00012313 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00012459 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00012478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33860 0.00029 -0.00570 0.00024 -0.00548 2.33312 R2 2.53373 -0.00001 0.00217 0.00014 0.00231 2.53604 R3 2.85936 0.00007 0.00995 -0.00033 0.00962 2.86899 R4 6.20128 -0.00825 -0.06523 0.00227 -0.06038 6.14090 R5 3.01825 0.00929 0.09536 0.00395 0.09642 3.11467 R6 1.88374 -0.00002 -0.00107 -0.00001 -0.00108 1.88266 R7 2.76847 0.00007 -0.00038 -0.00005 -0.00043 2.76804 R8 2.04943 0.00004 0.00087 0.00010 0.00097 2.05040 R9 2.04025 0.00004 -0.00228 0.00000 -0.00228 2.03798 R10 2.04865 -0.00006 -0.00008 -0.00008 -0.00016 2.04849 R11 2.03556 0.00003 0.00127 0.00000 0.00127 2.03683 R12 2.04627 -0.00002 -0.00031 0.00002 -0.00029 2.04598 R13 2.04584 0.00001 0.00069 -0.00010 0.00058 2.04642 R14 1.83312 0.00001 -0.00028 0.00001 -0.00027 1.83285 R15 2.16380 -0.07457 0.00000 0.00000 0.00000 2.16380 A1 2.11580 0.01028 0.02871 0.00102 0.01979 2.13559 A2 2.13333 -0.00832 0.01093 -0.00048 0.01291 2.14624 A3 0.90803 -0.01475 0.06300 0.00024 0.06101 0.96905 A4 2.03406 -0.00195 -0.03964 -0.00054 -0.03270 2.00136 A5 3.01783 -0.00468 0.06843 0.00121 0.05859 3.07642 A6 1.22608 0.00645 -0.05098 -0.00075 -0.04723 1.17885 A7 2.00288 -0.01025 -0.06559 0.00121 -0.06095 1.94193 A8 2.07972 -0.00003 -0.00295 0.00041 -0.00256 2.07717 A9 2.13797 -0.00003 -0.00028 -0.00048 -0.00077 2.13720 A10 2.06537 0.00006 0.00333 0.00007 0.00339 2.06876 A11 1.91532 0.00002 -0.00697 -0.00031 -0.00729 1.90803 A12 1.88209 -0.00002 0.01547 -0.00033 0.01514 1.89723 A13 1.92382 0.00006 -0.00522 0.00063 -0.00459 1.91923 A14 1.91754 -0.00005 -0.00216 -0.00045 -0.00260 1.91494 A15 1.89400 -0.00002 -0.00154 0.00002 -0.00153 1.89247 A16 1.93117 0.00001 0.00027 0.00043 0.00070 1.93187 A17 1.87644 0.00007 -0.00125 0.00093 -0.00032 1.87612 A18 1.93096 0.00001 -0.00075 0.00037 -0.00038 1.93057 A19 1.92829 0.00000 0.00554 -0.00083 0.00471 1.93300 A20 1.90939 -0.00003 0.00063 -0.00052 0.00012 1.90951 A21 1.91203 -0.00004 -0.00350 -0.00001 -0.00351 1.90852 A22 1.90646 -0.00002 -0.00075 0.00006 -0.00069 1.90577 A23 1.94136 0.00037 0.03653 0.00066 0.03719 1.97855 D1 3.13800 -0.00188 -0.03025 -0.00082 -0.02585 3.11215 D2 -0.00442 -0.00073 -0.02793 0.00006 -0.02722 -0.03164 D3 0.04275 0.00021 -0.00184 -0.00088 -0.00786 0.03488 D4 3.13476 0.00080 0.00547 -0.00071 0.00216 3.13692 D5 0.00973 0.00079 -0.00050 0.00005 -0.00303 0.00670 D6 -0.00606 -0.00028 0.00328 -0.00155 0.00341 -0.00265 D7 -3.13108 -0.00029 -0.00268 -0.00079 -0.00179 -3.13287 D8 -2.84812 -0.00049 0.64948 0.00192 0.65231 -2.19581 D9 0.31003 -0.00050 0.64352 0.00268 0.64711 0.95715 D10 -2.01508 -0.00026 0.03423 -0.00087 0.03310 -1.98198 D11 0.07325 -0.00032 0.03679 -0.00179 0.03473 0.10799 D12 2.18311 -0.00029 0.04365 -0.00110 0.04229 2.22540 D13 1.12572 0.00084 0.03643 -0.00003 0.03185 1.15757 D14 -3.06913 0.00079 0.03900 -0.00095 0.03348 -3.03564 D15 -0.95927 0.00082 0.04586 -0.00025 0.04104 -0.91823 D16 -2.05458 -0.00050 0.00853 -0.00010 0.01327 -2.04131 D17 0.03375 -0.00056 0.01110 -0.00102 0.01491 0.04866 D18 2.14361 -0.00052 0.01796 -0.00032 0.02246 2.16607 D19 1.39327 0.00047 -0.03418 0.00155 -0.03527 1.35800 D20 1.06660 0.00009 -0.69333 -0.00106 -0.69449 0.37210 D21 -1.79072 -0.00050 -0.05838 0.00238 -0.05326 -1.84397 D22 -0.03887 0.00002 0.08179 -0.01392 0.06788 0.02901 D23 2.04517 0.00003 0.08136 -0.01376 0.06760 2.11278 D24 -2.12457 0.00001 0.08361 -0.01400 0.06962 -2.05496 D25 3.11916 0.00000 0.07593 -0.01317 0.06276 -3.10127 D26 -1.07998 0.00002 0.07550 -0.01301 0.06248 -1.01750 D27 1.03346 0.00000 0.07775 -0.01325 0.06450 1.09795 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.218738 0.001800 NO RMS Displacement 0.060325 0.001200 NO Predicted change in Energy=-3.650372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064844 -0.204708 0.074057 2 8 0 0.302518 0.975052 -0.201614 3 7 0 1.015297 -1.046139 0.509523 4 1 0 0.767158 -1.987473 0.721317 5 6 0 -1.318049 -0.819256 -0.047911 6 1 0 -1.684153 -1.078424 0.940057 7 1 0 -1.978138 -0.097916 -0.502894 8 1 0 -1.269949 -1.723585 -0.643700 9 6 0 2.406668 -0.629633 0.699805 10 1 0 2.466550 0.419442 0.459800 11 1 0 2.712997 -0.781717 1.727054 12 1 0 3.066552 -1.185646 0.045496 13 8 0 -2.113823 1.873778 -1.147971 14 1 0 -2.012602 2.020695 -2.101324 15 1 0 -1.047865 1.744443 -0.750348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234632 0.000000 3 N 1.342013 2.258093 0.000000 4 H 2.022484 3.137554 0.996262 0.000000 5 C 1.518202 2.422685 2.409712 2.510882 0.000000 6 H 2.138300 3.076855 2.733758 2.623574 1.085025 7 H 2.125571 2.538389 3.299207 3.550460 1.078452 8 H 2.145654 3.154478 2.647868 2.466316 1.084014 9 C 2.460948 2.795535 1.464786 2.128893 3.803755 10 H 2.511285 2.330065 2.063138 2.957966 4.014391 11 H 3.174595 3.551958 2.105822 2.500328 4.404684 12 H 3.158055 3.517039 2.107708 2.527227 4.400874 13 O 3.249622 2.746271 4.589618 5.167547 3.015928 14 H 3.741721 3.172073 5.038866 5.635581 3.572707 15 H 2.391016 1.648214 3.692054 4.403102 2.671886 6 7 8 9 10 6 H 0.000000 7 H 1.769161 0.000000 8 H 1.759569 1.778807 0.000000 9 C 4.122372 4.577743 4.064388 0.000000 10 H 4.438759 4.577083 4.446538 1.077844 0.000000 11 H 4.476866 5.238988 4.729847 1.082685 1.763364 12 H 4.835384 5.189681 4.423756 1.082921 1.762940 13 O 3.641425 2.078969 3.729267 5.487821 5.067528 14 H 4.354586 2.654182 4.086053 5.865195 5.402422 15 H 3.351255 2.078684 3.476768 4.435424 3.946036 11 12 13 14 15 11 H 0.000000 12 H 1.765161 0.000000 13 O 6.214146 6.133574 0.000000 14 H 6.696363 6.378657 0.969904 0.000000 15 H 5.163632 5.113436 1.145031 1.682904 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214138 0.206972 -0.028461 2 8 0 -0.247377 -0.936077 -0.097454 3 7 0 1.532775 0.446147 0.042176 4 1 0 1.850853 1.388947 0.092126 5 6 0 -0.656799 1.450485 -0.019339 6 1 0 -0.483126 2.017107 -0.928216 7 1 0 -1.690865 1.148100 0.028927 8 1 0 -0.400616 2.075561 0.828444 9 6 0 2.528046 -0.628552 0.034740 10 1 0 1.996998 -1.561275 -0.064067 11 1 0 3.208658 -0.512005 -0.799160 12 1 0 3.093906 -0.633893 0.958045 13 8 0 -2.957851 -0.499089 -0.031297 14 1 0 -3.280539 -0.823035 0.824065 15 1 0 -1.895186 -0.914632 -0.127026 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0583849 1.6542015 1.3694627 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8709208435 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000522 0.000526 -0.005263 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320779. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.220988290 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003777741 -0.006018864 0.000200243 2 8 -0.001173544 0.001363002 -0.001042006 3 7 0.002837096 0.002826039 0.000348432 4 1 0.000113260 -0.000125435 0.000024434 5 6 0.000531327 -0.000162787 0.000178328 6 1 0.000004823 0.000028384 -0.000014139 7 1 0.000103110 0.000133184 0.000122009 8 1 -0.000015417 -0.000025666 0.000022697 9 6 0.000012291 0.000171027 -0.000044968 10 1 -0.000000694 -0.000110246 0.000031005 11 1 -0.000042175 -0.000004657 0.000019093 12 1 -0.000044381 -0.000072002 0.000017516 13 8 0.081995997 -0.007991125 0.029190048 14 1 -0.000840285 0.000068862 -0.000407933 15 1 -0.079703668 0.009920283 -0.028644760 ------------------------------------------------------------------- Cartesian Forces: Max 0.081995997 RMS 0.018247211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075977944 RMS 0.010060017 Search for a local minimum. Step number 45 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 37 39 41 43 44 45 DE= 3.47D-04 DEPred=-3.65D-04 R=-9.50D-01 Trust test=-9.50D-01 RLast= 1.18D+00 DXMaxT set to 6.31D-01 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00062 0.00086 0.00219 0.00844 0.00993 Eigenvalues --- 0.01686 0.02037 0.04100 0.05826 0.06364 Eigenvalues --- 0.07414 0.07787 0.08079 0.14808 0.15472 Eigenvalues --- 0.15997 0.16272 0.16878 0.17244 0.18804 Eigenvalues --- 0.21306 0.23529 0.23849 0.30801 0.32540 Eigenvalues --- 0.35423 0.35726 0.35879 0.36075 0.36291 Eigenvalues --- 0.36851 0.38464 0.46073 0.47672 0.53170 Eigenvalues --- 0.61040 0.65842 0.955351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.73003208D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00099 0.51653 0.00101 0.00200 0.47947 Iteration 1 RMS(Cart)= 0.04033538 RMS(Int)= 0.15603167 Iteration 2 RMS(Cart)= 0.01457040 RMS(Int)= 0.11568539 Iteration 3 RMS(Cart)= 0.01615141 RMS(Int)= 0.07618632 Iteration 4 RMS(Cart)= 0.01604640 RMS(Int)= 0.03628503 Iteration 5 RMS(Cart)= 0.01318034 RMS(Int)= 0.00812182 Iteration 6 RMS(Cart)= 0.00518971 RMS(Int)= 0.00797710 Iteration 7 RMS(Cart)= 0.00007762 RMS(Int)= 0.00797683 Iteration 8 RMS(Cart)= 0.00001075 RMS(Int)= 0.00797683 Iteration 9 RMS(Cart)= 0.00000016 RMS(Int)= 0.00797683 Iteration 1 RMS(Cart)= 0.00032138 RMS(Int)= 0.00009528 Iteration 2 RMS(Cart)= 0.00003601 RMS(Int)= 0.00009990 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00010096 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00010109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33312 0.00137 0.00434 0.00104 0.00507 2.33819 R2 2.53604 0.00048 -0.00190 0.00011 -0.00179 2.53425 R3 2.86899 -0.00058 -0.00752 -0.00535 -0.01287 2.85612 R4 6.14090 -0.00747 0.04396 0.03101 0.07716 6.21806 R5 3.11467 0.00873 -0.07738 -0.03714 -0.11695 2.99772 R6 1.88266 0.00010 0.00084 0.00042 0.00126 1.88392 R7 2.76804 -0.00007 0.00032 -0.00106 -0.00074 2.76731 R8 2.05040 -0.00002 -0.00068 0.00019 -0.00049 2.04991 R9 2.03798 -0.00003 0.00178 0.00157 0.00335 2.04133 R10 2.04849 0.00001 0.00000 -0.00014 -0.00014 2.04835 R11 2.03683 -0.00011 -0.00100 -0.00040 -0.00140 2.03543 R12 2.04598 0.00001 0.00034 -0.00023 0.00011 2.04609 R13 2.04642 0.00000 -0.00057 -0.00027 -0.00084 2.04558 R14 1.83285 0.00032 0.00021 -0.00059 -0.00038 1.83247 R15 2.16380 -0.07598 0.00000 0.00000 0.00000 2.16380 A1 2.13559 0.01211 -0.01341 -0.00474 -0.02448 2.11111 A2 2.14624 -0.00872 -0.01072 -0.00768 -0.01635 2.12989 A3 0.96905 -0.01479 -0.04695 -0.02807 -0.07558 0.89347 A4 2.00136 -0.00339 0.02414 0.01243 0.04075 2.04210 A5 3.07642 -0.00470 -0.04609 -0.02386 -0.07324 3.00318 A6 1.17885 0.00622 0.03599 0.02052 0.05809 1.23693 A7 1.94193 -0.01039 0.04556 0.03106 0.07913 2.02106 A8 2.07717 0.00012 0.00207 0.00259 0.00467 2.08184 A9 2.13720 0.00002 0.00059 0.00060 0.00120 2.13840 A10 2.06876 -0.00014 -0.00274 -0.00313 -0.00587 2.06289 A11 1.90803 0.00000 0.00504 0.00405 0.00906 1.91710 A12 1.89723 -0.00024 -0.01158 -0.00878 -0.02035 1.87688 A13 1.91923 0.00010 0.00407 0.00318 0.00722 1.92645 A14 1.91494 0.00004 0.00138 0.00111 0.00251 1.91744 A15 1.89247 -0.00001 0.00131 0.00083 0.00208 1.89455 A16 1.93187 0.00012 -0.00009 -0.00024 -0.00032 1.93155 A17 1.87612 0.00005 0.00018 0.00060 0.00079 1.87691 A18 1.93057 -0.00006 0.00098 -0.00314 -0.00216 1.92842 A19 1.93300 -0.00009 -0.00451 0.00003 -0.00448 1.92852 A20 1.90951 0.00001 -0.00050 0.00133 0.00084 1.91034 A21 1.90852 0.00005 0.00329 0.00052 0.00381 1.91233 A22 1.90577 0.00004 0.00061 0.00070 0.00129 1.90706 A23 1.97855 0.00126 -0.02864 -0.01603 -0.04467 1.93389 D1 3.11215 -0.00212 0.01236 -0.00026 0.03321 -3.13783 D2 -0.03164 -0.00010 0.01405 0.00446 0.02131 -0.01033 D3 0.03488 0.00308 0.00841 0.00791 -0.00715 0.02773 D4 3.13692 0.00131 -0.00238 0.00910 -0.00499 3.13193 D5 0.00670 0.00132 0.00437 0.00290 -0.00444 0.00226 D6 -0.00265 -0.00054 -0.00392 0.00476 0.00640 0.00375 D7 -3.13287 -0.00053 0.00283 -0.00143 0.00694 -3.12593 D8 -2.19581 -0.00076 -0.47363 -0.35219 -0.81966 -3.01547 D9 0.95715 -0.00075 -0.46688 -0.35838 -0.81911 0.13804 D10 -1.98198 0.00009 -0.01307 -0.01084 -0.02541 -2.00739 D11 0.10799 0.00000 -0.01537 -0.01236 -0.02925 0.07874 D12 2.22540 0.00005 -0.02026 -0.01623 -0.03802 2.18738 D13 1.15757 0.00198 -0.01152 -0.00648 -0.03693 1.12064 D14 -3.03564 0.00189 -0.01382 -0.00799 -0.04077 -3.07641 D15 -0.91823 0.00194 -0.01871 -0.01186 -0.04955 -0.96778 D16 -2.04131 -0.00199 -0.00569 -0.01227 0.00253 -2.03878 D17 0.04866 -0.00208 -0.00799 -0.01378 -0.00131 0.04735 D18 2.16607 -0.00203 -0.01288 -0.01765 -0.01008 2.15599 D19 1.35800 0.00184 0.02425 0.02846 0.04228 1.40028 D20 0.37210 0.00032 0.49685 0.38461 0.87865 1.25075 D21 -1.84397 -0.00124 0.02972 0.02555 0.06851 -1.77547 D22 0.02901 -0.00002 -0.07208 0.02058 -0.05151 -0.02250 D23 2.11278 -0.00001 -0.07201 0.02077 -0.05125 2.06153 D24 -2.05496 -0.00006 -0.07360 0.01956 -0.05404 -2.10899 D25 -3.10127 -0.00001 -0.06541 0.01438 -0.05103 3.13089 D26 -1.01750 0.00000 -0.06534 0.01456 -0.05077 -1.06827 D27 1.09795 -0.00005 -0.06692 0.01336 -0.05356 1.04439 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.229481 0.001800 NO RMS Displacement 0.069592 0.001200 NO Predicted change in Energy=-1.030900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036477 -0.266510 0.065454 2 8 0 0.259026 0.913807 -0.231658 3 7 0 1.018224 -1.061448 0.515685 4 1 0 0.809217 -2.006228 0.755631 5 6 0 -1.343348 -0.873813 -0.042120 6 1 0 -1.703865 -1.145722 0.944189 7 1 0 -1.993491 -0.129479 -0.478198 8 1 0 -1.316210 -1.765815 -0.657359 9 6 0 2.395188 -0.592852 0.685523 10 1 0 2.429350 0.435997 0.368585 11 1 0 2.693086 -0.660281 1.724292 12 1 0 3.073128 -1.181268 0.080614 13 8 0 -2.044679 1.988812 -1.121726 14 1 0 -1.942874 2.079878 -2.081758 15 1 0 -0.991223 1.743838 -0.745806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237316 0.000000 3 N 1.341067 2.244222 0.000000 4 H 2.024868 3.131143 0.996929 0.000000 5 C 1.511392 2.408134 2.433799 2.559747 0.000000 6 H 2.138686 3.078509 2.756898 2.663007 1.084764 7 H 2.105969 2.494607 3.305571 3.591614 1.080223 8 H 2.144792 3.137349 2.705872 2.563548 1.083938 9 C 2.460590 2.770276 1.464396 2.125524 3.819038 10 H 2.512219 2.301934 2.062827 2.956197 4.014665 11 H 3.156639 3.496876 2.104003 2.509749 4.411191 12 H 3.171476 3.522219 2.103872 2.502299 4.428866 13 O 3.290454 2.693495 4.622399 5.256381 3.138795 14 H 3.746183 3.103378 5.038128 5.685160 3.639209 15 H 2.399128 1.586324 3.674081 4.422544 2.733361 6 7 8 9 10 6 H 0.000000 7 H 1.771953 0.000000 8 H 1.760610 1.780001 0.000000 9 C 4.144250 4.563931 4.117481 0.000000 10 H 4.462804 4.538538 4.464276 1.077102 0.000000 11 H 4.491925 5.205451 4.792590 1.082742 1.763328 12 H 4.854554 5.204725 4.489163 1.082475 1.764349 13 O 3.769544 2.214476 3.852730 5.444590 4.964796 14 H 4.429218 2.730426 4.148611 5.798285 5.274738 15 H 3.422499 2.141372 3.525777 4.356215 3.827876 11 12 13 14 15 11 H 0.000000 12 H 1.765655 0.000000 13 O 6.128942 6.138973 0.000000 14 H 6.594438 6.361698 0.969700 0.000000 15 H 5.045325 5.075251 1.145031 1.674314 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224770 0.264019 -0.009647 2 8 0 -0.282350 -0.863459 -0.060392 3 7 0 1.556049 0.420435 0.031448 4 1 0 1.938100 1.340692 0.063599 5 6 0 -0.614245 1.521142 -0.009066 6 1 0 -0.423345 2.091629 -0.911737 7 1 0 -1.651263 1.220350 0.022557 8 1 0 -0.368635 2.138446 0.847400 9 6 0 2.482787 -0.713314 0.016432 10 1 0 1.893053 -1.614298 -0.007842 11 1 0 3.116413 -0.673311 -0.860636 12 1 0 3.101569 -0.708835 0.904599 13 8 0 -2.959216 -0.564622 -0.061358 14 1 0 -3.258246 -0.838188 0.819586 15 1 0 -1.867329 -0.905967 -0.109976 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6944344 1.6708550 1.3655750 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7222708844 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.25D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000404 -0.000563 0.006657 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221131520 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003470981 0.003886115 0.001708389 2 8 0.000974667 -0.000261380 -0.001242611 3 7 -0.002673391 -0.002741210 -0.000256944 4 1 -0.000355469 0.000092017 -0.000093108 5 6 -0.000275585 -0.000355210 -0.001038154 6 1 0.000111336 0.000178176 -0.000171111 7 1 -0.000204260 -0.000171142 0.000493233 8 1 -0.000047037 -0.000075742 0.000040304 9 6 0.000065354 0.000259902 0.000177098 10 1 0.000088487 0.000009403 0.000049803 11 1 0.000233223 0.000071745 -0.000043570 12 1 0.000168744 -0.000018430 -0.000043680 13 8 0.078656767 -0.019245149 0.026409580 14 1 -0.001966351 0.000647018 -0.001264361 15 1 -0.078247466 0.017723888 -0.024724868 ------------------------------------------------------------------- Cartesian Forces: Max 0.078656767 RMS 0.017862511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074490397 RMS 0.009861752 Search for a local minimum. Step number 46 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 41 43 44 46 42 DE= 2.11D-04 DEPred=-1.03D-04 R=-2.05D+00 Trust test=-2.05D+00 RLast= 5.58D-01 DXMaxT set to 3.15D-01 ITU= -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00057 0.00219 0.00829 0.00997 Eigenvalues --- 0.01640 0.01798 0.02280 0.03964 0.05815 Eigenvalues --- 0.06427 0.07435 0.07884 0.09100 0.15203 Eigenvalues --- 0.15900 0.16223 0.16712 0.17097 0.17499 Eigenvalues --- 0.18735 0.20631 0.23596 0.26169 0.28741 Eigenvalues --- 0.33513 0.35631 0.35789 0.35884 0.36209 Eigenvalues --- 0.36453 0.36814 0.42103 0.44940 0.47557 Eigenvalues --- 0.52747 0.56968 0.916221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55444087D-03 EMin= 2.58438148D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01218901 RMS(Int)= 0.05198500 Iteration 2 RMS(Cart)= 0.00484333 RMS(Int)= 0.04964697 Iteration 3 RMS(Cart)= 0.00430561 RMS(Int)= 0.04756519 Iteration 4 RMS(Cart)= 0.00386240 RMS(Int)= 0.04569501 Iteration 5 RMS(Cart)= 0.00349167 RMS(Int)= 0.04400215 Iteration 6 RMS(Cart)= 0.00317760 RMS(Int)= 0.04245974 Iteration 7 RMS(Cart)= 0.00290857 RMS(Int)= 0.04104642 Iteration 8 RMS(Cart)= 0.00267591 RMS(Int)= 0.03974489 Iteration 9 RMS(Cart)= 0.00247296 RMS(Int)= 0.03854102 Iteration 10 RMS(Cart)= 0.00229460 RMS(Int)= 0.03742310 Iteration 11 RMS(Cart)= 0.00213679 RMS(Int)= 0.03638131 Iteration 12 RMS(Cart)= 0.00199630 RMS(Int)= 0.03540737 Iteration 13 RMS(Cart)= 0.00187055 RMS(Int)= 0.03449425 Iteration 14 RMS(Cart)= 0.00175742 RMS(Int)= 0.03363589 Iteration 15 RMS(Cart)= 0.00165520 RMS(Int)= 0.03282707 Iteration 16 RMS(Cart)= 0.00156244 RMS(Int)= 0.03206325 Iteration 17 RMS(Cart)= 0.00147796 RMS(Int)= 0.03134045 Iteration 18 RMS(Cart)= 0.00140073 RMS(Int)= 0.03065518 Iteration 19 RMS(Cart)= 0.00132990 RMS(Int)= 0.03000437 Iteration 20 RMS(Cart)= 0.00126476 RMS(Int)= 0.02938527 Iteration 21 RMS(Cart)= 0.00120467 RMS(Int)= 0.02879545 Iteration 22 RMS(Cart)= 0.00114909 RMS(Int)= 0.02823273 Iteration 23 RMS(Cart)= 0.00109758 RMS(Int)= 0.02769515 Iteration 24 RMS(Cart)= 0.00104971 RMS(Int)= 0.02718095 Iteration 25 RMS(Cart)= 0.00100513 RMS(Int)= 0.02668853 Iteration 26 RMS(Cart)= 0.00096354 RMS(Int)= 0.02621644 Iteration 27 RMS(Cart)= 0.00092466 RMS(Int)= 0.02576339 Iteration 28 RMS(Cart)= 0.00088825 RMS(Int)= 0.02532816 Iteration 29 RMS(Cart)= 0.00085409 RMS(Int)= 0.02490967 Iteration 30 RMS(Cart)= 0.00082200 RMS(Int)= 0.02450691 Iteration 31 RMS(Cart)= 0.00079180 RMS(Int)= 0.02411896 Iteration 32 RMS(Cart)= 0.00076334 RMS(Int)= 0.02374498 Iteration 33 RMS(Cart)= 0.00073648 RMS(Int)= 0.02338419 Iteration 34 RMS(Cart)= 0.00071111 RMS(Int)= 0.02303587 Iteration 35 RMS(Cart)= 0.00068710 RMS(Int)= 0.02269934 Iteration 36 RMS(Cart)= 0.00066435 RMS(Int)= 0.02237401 Iteration 37 RMS(Cart)= 0.00064279 RMS(Int)= 0.02205928 Iteration 38 RMS(Cart)= 0.00062232 RMS(Int)= 0.02175462 Iteration 39 RMS(Cart)= 0.00060286 RMS(Int)= 0.02145955 Iteration 40 RMS(Cart)= 0.00058435 RMS(Int)= 0.02117360 Iteration 41 RMS(Cart)= 0.00056673 RMS(Int)= 0.02089633 Iteration 42 RMS(Cart)= 0.00054994 RMS(Int)= 0.02062734 Iteration 43 RMS(Cart)= 0.00053392 RMS(Int)= 0.02036625 Iteration 44 RMS(Cart)= 0.00051862 RMS(Int)= 0.02011270 Iteration 45 RMS(Cart)= 0.00050401 RMS(Int)= 0.01986637 Iteration 46 RMS(Cart)= 0.00049003 RMS(Int)= 0.01962694 Iteration 47 RMS(Cart)= 0.00047666 RMS(Int)= 0.01939411 Iteration 48 RMS(Cart)= 0.00046387 RMS(Int)= 0.01916761 Iteration 49 RMS(Cart)= 0.00045159 RMS(Int)= 0.01894717 Iteration 50 RMS(Cart)= 0.00043982 RMS(Int)= 0.01873255 Iteration 51 RMS(Cart)= 0.00042852 RMS(Int)= 0.01852352 Iteration 52 RMS(Cart)= 0.00041768 RMS(Int)= 0.01831985 Iteration 53 RMS(Cart)= 0.00040726 RMS(Int)= 0.01812134 Iteration 54 RMS(Cart)= 0.00039724 RMS(Int)= 0.01792778 Iteration 55 RMS(Cart)= 0.00038760 RMS(Int)= 0.01773900 Iteration 56 RMS(Cart)= 0.00037833 RMS(Int)= 0.01755480 Iteration 57 RMS(Cart)= 0.00036940 RMS(Int)= 0.01737504 Iteration 58 RMS(Cart)= 0.00036079 RMS(Int)= 0.01719953 Iteration 59 RMS(Cart)= 0.00035249 RMS(Int)= 0.01702814 Iteration 60 RMS(Cart)= 0.00034449 RMS(Int)= 0.01686072 Iteration 61 RMS(Cart)= 0.00033677 RMS(Int)= 0.01669712 Iteration 62 RMS(Cart)= 0.00032931 RMS(Int)= 0.01653722 Iteration 63 RMS(Cart)= 0.00032211 RMS(Int)= 0.01638089 Iteration 64 RMS(Cart)= 0.00031515 RMS(Int)= 0.01622801 Iteration 65 RMS(Cart)= 0.00030842 RMS(Int)= 0.01607847 Iteration 66 RMS(Cart)= 0.00030192 RMS(Int)= 0.01593216 Iteration 67 RMS(Cart)= 0.00029562 RMS(Int)= 0.01578897 Iteration 68 RMS(Cart)= 0.00028953 RMS(Int)= 0.01564880 Iteration 69 RMS(Cart)= 0.00028363 RMS(Int)= 0.01551157 Iteration 70 RMS(Cart)= 0.00027792 RMS(Int)= 0.01537717 Iteration 71 RMS(Cart)= 0.00027238 RMS(Int)= 0.01524552 Iteration 72 RMS(Cart)= 0.00026701 RMS(Int)= 0.01511653 Iteration 73 RMS(Cart)= 0.00026180 RMS(Int)= 0.01499014 Iteration 74 RMS(Cart)= 0.00025675 RMS(Int)= 0.01486625 Iteration 75 RMS(Cart)= 0.00025185 RMS(Int)= 0.01474479 Iteration 76 RMS(Cart)= 0.00024710 RMS(Int)= 0.01462570 Iteration 77 RMS(Cart)= 0.00024248 RMS(Int)= 0.01450890 Iteration 78 RMS(Cart)= 0.00023799 RMS(Int)= 0.01439434 Iteration 79 RMS(Cart)= 0.00023363 RMS(Int)= 0.01428194 Iteration 80 RMS(Cart)= 0.00022939 RMS(Int)= 0.01417164 Iteration 81 RMS(Cart)= 0.00022527 RMS(Int)= 0.01406339 Iteration 82 RMS(Cart)= 0.00022127 RMS(Int)= 0.01395714 Iteration 83 RMS(Cart)= 0.00021737 RMS(Int)= 0.01385282 Iteration 84 RMS(Cart)= 0.00021358 RMS(Int)= 0.01375038 Iteration 85 RMS(Cart)= 0.00020989 RMS(Int)= 0.01364978 Iteration 86 RMS(Cart)= 0.00020630 RMS(Int)= 0.01355097 Iteration 87 RMS(Cart)= 0.00020280 RMS(Int)= 0.01345390 Iteration 88 RMS(Cart)= 0.00019939 RMS(Int)= 0.01335852 Iteration 89 RMS(Cart)= 0.00019606 RMS(Int)= 0.01326479 Iteration 90 RMS(Cart)= 0.00019283 RMS(Int)= 0.01317267 Iteration 91 RMS(Cart)= 0.00018968 RMS(Int)= 0.01308212 Iteration 92 RMS(Cart)= 0.00018660 RMS(Int)= 0.01299310 Iteration 93 RMS(Cart)= 0.00018360 RMS(Int)= 0.01290557 Iteration 94 RMS(Cart)= 0.00018068 RMS(Int)= 0.01281950 Iteration 95 RMS(Cart)= 0.00017782 RMS(Int)= 0.01273484 Iteration 96 RMS(Cart)= 0.00017504 RMS(Int)= 0.01265157 Iteration 97 RMS(Cart)= 0.00017232 RMS(Int)= 0.01256965 Iteration 98 RMS(Cart)= 0.00016966 RMS(Int)= 0.01248905 Iteration 99 RMS(Cart)= 0.00016707 RMS(Int)= 0.01240974 Iteration100 RMS(Cart)= 0.00016454 RMS(Int)= 0.01233169 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01097011 RMS(Int)= 0.04680189 Iteration 2 RMS(Cart)= 0.00479203 RMS(Int)= 0.04449028 Iteration 3 RMS(Cart)= 0.00419961 RMS(Int)= 0.04246164 Iteration 4 RMS(Cart)= 0.00371915 RMS(Int)= 0.04066288 Iteration 5 RMS(Cart)= 0.00332329 RMS(Int)= 0.03905379 Iteration 6 RMS(Cart)= 0.00299268 RMS(Int)= 0.03760336 Iteration 7 RMS(Cart)= 0.00271329 RMS(Int)= 0.03628716 Iteration 8 RMS(Cart)= 0.00247472 RMS(Int)= 0.03508572 Iteration 9 RMS(Cart)= 0.00226913 RMS(Int)= 0.03398330 Iteration 10 RMS(Cart)= 0.00209050 RMS(Int)= 0.03296701 Iteration 11 RMS(Cart)= 0.00193415 RMS(Int)= 0.03202616 Iteration 12 RMS(Cart)= 0.00179639 RMS(Int)= 0.03115187 Iteration 13 RMS(Cart)= 0.00167427 RMS(Int)= 0.03033661 Iteration 14 RMS(Cart)= 0.00156542 RMS(Int)= 0.02957404 Iteration 15 RMS(Cart)= 0.00146790 RMS(Int)= 0.02885869 Iteration 16 RMS(Cart)= 0.00138014 RMS(Int)= 0.02818588 Iteration 17 RMS(Cart)= 0.00130080 RMS(Int)= 0.02755155 Iteration 18 RMS(Cart)= 0.00122881 RMS(Int)= 0.02695216 Iteration 19 RMS(Cart)= 0.00116324 RMS(Int)= 0.02638462 Iteration 20 RMS(Cart)= 0.00110331 RMS(Int)= 0.02584620 Iteration 21 RMS(Cart)= 0.00104837 RMS(Int)= 0.02533451 Iteration 22 RMS(Cart)= 0.00099784 RMS(Int)= 0.02484740 Iteration 23 RMS(Cart)= 0.00095125 RMS(Int)= 0.02438297 Iteration 24 RMS(Cart)= 0.00090818 RMS(Int)= 0.02393953 Iteration 25 RMS(Cart)= 0.00086826 RMS(Int)= 0.02351554 Iteration 26 RMS(Cart)= 0.00083117 RMS(Int)= 0.02310963 Iteration 27 RMS(Cart)= 0.00079665 RMS(Int)= 0.02272057 Iteration 28 RMS(Cart)= 0.00076445 RMS(Int)= 0.02234723 Iteration 29 RMS(Cart)= 0.00073435 RMS(Int)= 0.02198859 Iteration 30 RMS(Cart)= 0.00070616 RMS(Int)= 0.02164372 Iteration 31 RMS(Cart)= 0.00067972 RMS(Int)= 0.02131177 Iteration 32 RMS(Cart)= 0.00065488 RMS(Int)= 0.02099197 Iteration 33 RMS(Cart)= 0.00063151 RMS(Int)= 0.02068360 Iteration 34 RMS(Cart)= 0.00060948 RMS(Int)= 0.02038601 Iteration 35 RMS(Cart)= 0.00058869 RMS(Int)= 0.02009859 Iteration 36 RMS(Cart)= 0.00056904 RMS(Int)= 0.01982080 Iteration 37 RMS(Cart)= 0.00055045 RMS(Int)= 0.01955212 Iteration 38 RMS(Cart)= 0.00053284 RMS(Int)= 0.01929207 Iteration 39 RMS(Cart)= 0.00051613 RMS(Int)= 0.01904020 Iteration 40 RMS(Cart)= 0.00050027 RMS(Int)= 0.01879612 Iteration 41 RMS(Cart)= 0.00048519 RMS(Int)= 0.01855944 Iteration 42 RMS(Cart)= 0.00047084 RMS(Int)= 0.01832979 Iteration 43 RMS(Cart)= 0.00045716 RMS(Int)= 0.01810686 Iteration 44 RMS(Cart)= 0.00044413 RMS(Int)= 0.01789033 Iteration 45 RMS(Cart)= 0.00043169 RMS(Int)= 0.01767990 Iteration 46 RMS(Cart)= 0.00041981 RMS(Int)= 0.01747532 Iteration 47 RMS(Cart)= 0.00040845 RMS(Int)= 0.01727631 Iteration 48 RMS(Cart)= 0.00039759 RMS(Int)= 0.01708264 Iteration 49 RMS(Cart)= 0.00038719 RMS(Int)= 0.01689409 Iteration 50 RMS(Cart)= 0.00037722 RMS(Int)= 0.01671044 Iteration 51 RMS(Cart)= 0.00036766 RMS(Int)= 0.01653150 Iteration 52 RMS(Cart)= 0.00035848 RMS(Int)= 0.01635706 Iteration 53 RMS(Cart)= 0.00034967 RMS(Int)= 0.01618697 Iteration 54 RMS(Cart)= 0.00034121 RMS(Int)= 0.01602103 Iteration 55 RMS(Cart)= 0.00033307 RMS(Int)= 0.01585911 Iteration 56 RMS(Cart)= 0.00032524 RMS(Int)= 0.01570104 Iteration 57 RMS(Cart)= 0.00031771 RMS(Int)= 0.01554668 Iteration 58 RMS(Cart)= 0.00031045 RMS(Int)= 0.01539590 Iteration 59 RMS(Cart)= 0.00030345 RMS(Int)= 0.01524857 Iteration 60 RMS(Cart)= 0.00029670 RMS(Int)= 0.01510456 Iteration 61 RMS(Cart)= 0.00029020 RMS(Int)= 0.01496376 Iteration 62 RMS(Cart)= 0.00028391 RMS(Int)= 0.01482605 Iteration 63 RMS(Cart)= 0.00027785 RMS(Int)= 0.01469134 Iteration 64 RMS(Cart)= 0.00027199 RMS(Int)= 0.01455952 Iteration 65 RMS(Cart)= 0.00026632 RMS(Int)= 0.01443049 Iteration 66 RMS(Cart)= 0.00026084 RMS(Int)= 0.01430417 Iteration 67 RMS(Cart)= 0.00025554 RMS(Int)= 0.01418046 Iteration 68 RMS(Cart)= 0.00025041 RMS(Int)= 0.01405928 Iteration 69 RMS(Cart)= 0.00024544 RMS(Int)= 0.01394056 Iteration 70 RMS(Cart)= 0.00024062 RMS(Int)= 0.01382421 Iteration 71 RMS(Cart)= 0.00023596 RMS(Int)= 0.01371017 Iteration 72 RMS(Cart)= 0.00023144 RMS(Int)= 0.01359835 Iteration 73 RMS(Cart)= 0.00022705 RMS(Int)= 0.01348870 Iteration 74 RMS(Cart)= 0.00022280 RMS(Int)= 0.01338116 Iteration 75 RMS(Cart)= 0.00021867 RMS(Int)= 0.01327565 Iteration 76 RMS(Cart)= 0.00021466 RMS(Int)= 0.01317213 Iteration 77 RMS(Cart)= 0.00021077 RMS(Int)= 0.01307052 Iteration 78 RMS(Cart)= 0.00020698 RMS(Int)= 0.01297079 Iteration 79 RMS(Cart)= 0.00020331 RMS(Int)= 0.01287287 Iteration 80 RMS(Cart)= 0.00019974 RMS(Int)= 0.01277672 Iteration 81 RMS(Cart)= 0.00019626 RMS(Int)= 0.01268229 Iteration 82 RMS(Cart)= 0.00019288 RMS(Int)= 0.01258952 Iteration 83 RMS(Cart)= 0.00018959 RMS(Int)= 0.01249839 Iteration 84 RMS(Cart)= 0.00018639 RMS(Int)= 0.01240883 Iteration 85 RMS(Cart)= 0.00018327 RMS(Int)= 0.01232082 Iteration 86 RMS(Cart)= 0.00018024 RMS(Int)= 0.01223431 Iteration 87 RMS(Cart)= 0.00017728 RMS(Int)= 0.01214926 Iteration 88 RMS(Cart)= 0.00017440 RMS(Int)= 0.01206563 Iteration 89 RMS(Cart)= 0.00017159 RMS(Int)= 0.01198340 Iteration 90 RMS(Cart)= 0.00016885 RMS(Int)= 0.01190251 Iteration 91 RMS(Cart)= 0.00016618 RMS(Int)= 0.01182295 Iteration 92 RMS(Cart)= 0.00016358 RMS(Int)= 0.01174468 Iteration 93 RMS(Cart)= 0.00016104 RMS(Int)= 0.01166766 Iteration 94 RMS(Cart)= 0.00015856 RMS(Int)= 0.01159186 Iteration 95 RMS(Cart)= 0.00015615 RMS(Int)= 0.01151727 Iteration 96 RMS(Cart)= 0.00015378 RMS(Int)= 0.01144384 Iteration 97 RMS(Cart)= 0.00015148 RMS(Int)= 0.01137155 Iteration 98 RMS(Cart)= 0.00014923 RMS(Int)= 0.01130038 Iteration 99 RMS(Cart)= 0.00014703 RMS(Int)= 0.01123029 Iteration100 RMS(Cart)= 0.00014488 RMS(Int)= 0.01116127 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01038964 RMS(Int)= 0.04129795 Iteration 2 RMS(Cart)= 0.00907367 RMS(Int)= 0.03687705 Iteration 3 RMS(Cart)= 0.00819056 RMS(Int)= 0.03287524 Iteration 4 RMS(Cart)= 0.00761964 RMS(Int)= 0.02914207 Iteration 5 RMS(Cart)= 0.00729002 RMS(Int)= 0.02556076 Iteration 6 RMS(Cart)= 0.00716023 RMS(Int)= 0.02203444 Iteration 7 RMS(Cart)= 0.00720950 RMS(Int)= 0.01847722 Iteration 8 RMS(Cart)= 0.00743684 RMS(Int)= 0.01480771 Iteration 9 RMS(Cart)= 0.00786834 RMS(Int)= 0.01094859 Iteration 10 RMS(Cart)= 0.00856721 RMS(Int)= 0.00688245 Iteration 11 RMS(Cart)= 0.00934126 RMS(Int)= 0.00344083 Iteration 12 RMS(Cart)= 0.00364244 RMS(Int)= 0.00278590 Iteration 13 RMS(Cart)= 0.00034565 RMS(Int)= 0.00277476 Iteration 14 RMS(Cart)= 0.00000579 RMS(Int)= 0.00277475 Iteration 15 RMS(Cart)= 0.00000027 RMS(Int)= 0.00277475 Iteration 1 RMS(Cart)= 0.00013907 RMS(Int)= 0.00004090 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00004284 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00004327 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004332 ITry= 3 IFail=0 DXMaxC= 3.08D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33819 0.00025 0.00000 -0.01378 -0.01107 2.32712 R2 2.53425 -0.00050 0.00000 -0.00008 -0.00007 2.53418 R3 2.85612 0.00060 0.00000 0.01296 0.01037 2.86649 R4 6.21806 -0.00723 0.00000 -0.06564 -0.05157 6.16649 R5 2.99772 0.00868 0.00000 0.10646 0.08411 3.08183 R6 1.88392 -0.00004 0.00000 -0.00224 -0.00180 1.88213 R7 2.76731 0.00064 0.00000 -0.00265 -0.00212 2.76519 R8 2.04991 -0.00024 0.00000 0.00152 0.00121 2.05112 R9 2.04133 -0.00019 0.00000 0.00023 0.00019 2.04151 R10 2.04835 0.00004 0.00000 -0.00055 -0.00044 2.04790 R11 2.03543 0.00000 0.00000 0.00145 0.00116 2.03659 R12 2.04609 0.00002 0.00000 -0.00072 -0.00058 2.04551 R13 2.04558 0.00014 0.00000 0.00169 0.00136 2.04694 R14 1.83247 0.00111 0.00000 -0.00082 -0.00066 1.83181 R15 2.16380 -0.07449 0.00000 0.00000 0.00000 2.16380 A1 2.11111 0.01046 0.00000 0.09513 0.07260 2.18371 A2 2.12989 -0.00820 0.00000 -0.00281 -0.00138 2.12851 A3 0.89347 -0.01468 0.00000 0.06962 0.05509 0.94855 A4 2.04210 -0.00226 0.00000 -0.09206 -0.07114 1.97096 A5 3.00318 -0.00427 0.00000 0.16425 0.12883 3.13201 A6 1.23693 0.00650 0.00000 -0.07322 -0.05696 1.17997 A7 2.02106 -0.01250 0.00000 -0.07633 -0.05990 1.96117 A8 2.08184 -0.00034 0.00000 -0.00568 -0.00459 2.07724 A9 2.13840 -0.00004 0.00000 0.00210 0.00163 2.14003 A10 2.06289 0.00037 0.00000 0.00382 0.00300 2.06589 A11 1.91710 -0.00028 0.00000 0.00463 0.00369 1.92079 A12 1.87688 0.00044 0.00000 0.00755 0.00603 1.88291 A13 1.92645 0.00012 0.00000 -0.00938 -0.00750 1.91896 A14 1.91744 -0.00026 0.00000 0.00194 0.00152 1.91896 A15 1.89455 0.00003 0.00000 -0.00258 -0.00206 1.89249 A16 1.93155 -0.00005 0.00000 -0.00203 -0.00161 1.92994 A17 1.87691 0.00006 0.00000 -0.00554 -0.00443 1.87248 A18 1.92842 0.00032 0.00000 -0.00474 -0.00379 1.92462 A19 1.92852 0.00007 0.00000 0.01394 0.01116 1.93968 A20 1.91034 -0.00017 0.00000 0.00339 0.00271 1.91305 A21 1.91233 -0.00010 0.00000 -0.00514 -0.00410 1.90823 A22 1.90706 -0.00019 0.00000 -0.00202 -0.00162 1.90544 A23 1.93389 0.00343 0.00000 0.01873 0.01498 1.94887 D1 -3.13783 0.00168 0.00000 0.00560 0.01090 -3.12693 D2 -0.01033 0.00154 0.00000 0.02705 0.02230 0.01197 D3 0.02773 0.00277 0.00000 -0.00431 -0.01039 0.01734 D4 3.13193 -0.00019 0.00000 0.01902 0.01207 -3.13918 D5 0.00226 -0.00019 0.00000 -0.00450 -0.00670 -0.00445 D6 0.00375 0.00000 0.00000 -0.00199 0.00114 0.00489 D7 -3.12593 0.00000 0.00000 -0.02551 -0.01763 3.13962 D8 -3.01547 0.00023 0.00000 0.13125 0.10535 -2.91012 D9 0.13804 0.00023 0.00000 0.10774 0.08658 0.22462 D10 -2.00739 0.00019 0.00000 -0.04748 -0.03851 -2.04590 D11 0.07874 -0.00002 0.00000 -0.03803 -0.03093 0.04781 D12 2.18738 0.00027 0.00000 -0.04135 -0.03360 2.15378 D13 1.12064 0.00015 0.00000 -0.02543 -0.02734 1.09330 D14 -3.07641 -0.00006 0.00000 -0.01598 -0.01976 -3.09617 D15 -0.96778 0.00023 0.00000 -0.01929 -0.02243 -0.99020 D16 -2.03878 -0.00039 0.00000 -0.02418 -0.01184 -2.05062 D17 0.04735 -0.00060 0.00000 -0.01473 -0.00426 0.04309 D18 2.15599 -0.00031 0.00000 -0.01804 -0.00693 2.14906 D19 1.40028 0.00145 0.00000 0.00855 0.00292 1.40320 D20 1.25075 0.00015 0.00000 -0.09818 -0.07817 1.17259 D21 -1.77547 0.00024 0.00000 0.03576 0.03215 -1.74332 D22 -0.02250 0.00000 0.00000 0.13450 0.10761 0.08512 D23 2.06153 0.00001 0.00000 0.13254 0.10606 2.16758 D24 -2.10899 0.00003 0.00000 0.13609 0.10889 -2.00010 D25 3.13089 0.00000 0.00000 0.11129 0.08900 -3.06329 D26 -1.06827 0.00002 0.00000 0.10933 0.08745 -0.98082 D27 1.04439 0.00004 0.00000 0.11287 0.09028 1.13468 Item Value Threshold Converged? Maximum Force 0.003431 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.307898 0.001800 NO RMS Displacement 0.094026 0.001200 NO Predicted change in Energy=-4.212098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086093 -0.182505 0.051432 2 8 0 0.297966 0.986661 -0.272058 3 7 0 1.009304 -1.030552 0.527734 4 1 0 0.737476 -1.960261 0.759524 5 6 0 -1.291670 -0.808008 -0.055529 6 1 0 -1.647335 -1.095474 0.928834 7 1 0 -1.956422 -0.074331 -0.487869 8 1 0 -1.247800 -1.695053 -0.676530 9 6 0 2.409378 -0.648487 0.714791 10 1 0 2.487483 0.402360 0.488764 11 1 0 2.712175 -0.823214 1.739219 12 1 0 3.058621 -1.207148 0.051701 13 8 0 -2.137639 1.900676 -1.116304 14 1 0 -2.088116 1.972882 -2.081693 15 1 0 -1.051508 1.741367 -0.790670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.231457 0.000000 3 N 1.341032 2.283598 0.000000 4 H 2.021412 3.153043 0.995979 0.000000 5 C 1.516880 2.407211 2.384157 2.471726 0.000000 6 H 2.146653 3.092188 2.687532 2.542409 1.085406 7 H 2.115281 2.500908 3.277398 3.517074 1.080322 8 H 2.144062 3.121631 2.643168 2.464530 1.083705 9 C 2.460658 2.847041 1.463274 2.125560 3.783727 10 H 2.509981 2.390448 2.059070 2.952595 4.005402 11 H 3.186760 3.626194 2.100108 2.480346 4.387724 12 H 3.144171 3.541021 2.111277 2.540847 4.369879 13 O 3.263164 2.735022 4.604152 5.166416 3.029501 14 H 3.731368 3.152903 5.042196 5.614811 3.531716 15 H 2.388422 1.630834 3.697117 4.393816 2.664099 6 7 8 9 10 6 H 0.000000 7 H 1.773504 0.000000 8 H 1.759636 1.778898 0.000000 9 C 4.086873 4.564674 4.050435 0.000000 10 H 4.419716 4.574859 4.439527 1.077715 0.000000 11 H 4.442542 5.226523 4.719889 1.082436 1.765263 12 H 4.788304 5.169629 4.394728 1.083192 1.762878 13 O 3.660588 2.080486 3.730212 5.525080 5.119859 14 H 4.321155 2.597826 4.016760 5.909260 5.478129 15 H 3.370367 2.051174 3.443913 4.467163 3.994290 11 12 13 14 15 11 H 0.000000 12 H 1.764977 0.000000 13 O 6.252542 6.166354 0.000000 14 H 6.742426 6.415049 0.969352 0.000000 15 H 5.209868 5.128010 1.145031 1.671794 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219381 0.180510 -0.011419 2 8 0 -0.281112 -0.944231 -0.042254 3 7 0 1.534985 0.438954 0.016160 4 1 0 1.840762 1.386474 0.042259 5 6 0 -0.630000 1.437263 -0.004473 6 1 0 -0.434384 2.023611 -0.896681 7 1 0 -1.667334 1.136443 0.018788 8 1 0 -0.389122 2.041523 0.862281 9 6 0 2.546574 -0.618332 0.017955 10 1 0 2.028899 -1.556999 -0.093337 11 1 0 3.233092 -0.481959 -0.807734 12 1 0 3.103882 -0.624076 0.946761 13 8 0 -2.976002 -0.478359 -0.071918 14 1 0 -3.308977 -0.716325 0.806798 15 1 0 -1.910534 -0.897288 -0.091257 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2056620 1.6374600 1.3622348 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.8461827741 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.29D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000048 0.000789 -0.003839 Ang= 0.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320721. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.219970826 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015609855 -0.015517902 0.002256892 2 8 0.009381823 0.001152180 0.000553794 3 7 0.009515154 0.008984818 -0.001664274 4 1 -0.000762529 0.000249093 -0.000180255 5 6 -0.004210614 0.002587298 -0.002181959 6 1 0.000613317 0.000696710 -0.000458248 7 1 -0.001088876 -0.002037089 0.001371434 8 1 0.000054742 -0.000345873 -0.000336965 9 6 0.000212688 0.000340522 0.000705787 10 1 0.000892679 0.000603301 0.000153399 11 1 0.000580153 0.000596339 -0.000040104 12 1 -0.000334298 0.000013917 -0.000104605 13 8 0.084321566 -0.011293680 0.022575989 14 1 -0.002292990 0.000715217 -0.001737258 15 1 -0.081272958 0.013255150 -0.020913627 ------------------------------------------------------------------- Cartesian Forces: Max 0.084321566 RMS 0.018719454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074435913 RMS 0.010259758 Search for a local minimum. Step number 47 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.08713988 RMS(Int)= 0.02254557 Iteration 2 RMS(Cart)= 0.01056838 RMS(Int)= 0.00123177 Iteration 3 RMS(Cart)= 0.00044066 RMS(Int)= 0.00000027 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Update second derivatives using D2CorX and points 38 39 40 41 43 44 47 46 42 DE= 2.11D-04 DEPred=-4.21D-04 R=-5.02D-01 Trust test=-5.02D-01 RLast= 5.58D-01 DXMaxT set to 1.58D-01 ITU= -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03543077 RMS(Int)= 0.00044160 Iteration 2 RMS(Cart)= 0.00072887 RMS(Int)= 0.00007163 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007162 Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33819 0.00025 0.00000 0.01121 0.00015 2.33833 R2 2.53425 -0.00050 0.00000 -0.00099 -0.00106 2.53319 R3 2.85612 0.00060 0.00000 0.01467 0.02504 2.88116 R4 6.21806 -0.00723 0.00000 -0.00079 -0.05253 6.16553 R5 2.99772 0.00868 0.00000 0.00579 0.09009 3.08781 R6 1.88392 -0.00004 0.00000 -0.00025 -0.00204 1.88188 R7 2.76731 0.00064 0.00000 0.00665 0.00453 2.77184 R8 2.04991 -0.00024 0.00000 -0.00298 -0.00176 2.04814 R9 2.04133 -0.00019 0.00000 -0.00469 -0.00450 2.03682 R10 2.04835 0.00004 0.00000 0.00178 0.00134 2.04968 R11 2.03543 0.00000 0.00000 0.00231 0.00346 2.03889 R12 2.04609 0.00002 0.00000 0.00010 -0.00047 2.04561 R13 2.04558 0.00014 0.00000 -0.00053 0.00082 2.04640 R14 1.83247 0.00111 0.00000 0.00619 0.00553 1.83800 R15 2.16380 -0.07449 0.00000 0.00000 0.00000 2.16380 A1 2.11111 0.01046 0.00000 -0.05000 0.02279 2.13390 A2 2.12989 -0.00820 0.00000 0.01253 0.01096 2.14086 A3 0.89347 -0.01468 0.00000 0.00176 0.05654 0.95000 A4 2.04210 -0.00226 0.00000 0.03747 -0.03367 2.00843 A5 3.00318 -0.00427 0.00000 -0.04955 0.07911 3.08229 A6 1.23693 0.00650 0.00000 0.01082 -0.04596 1.19098 A7 2.02106 -0.01250 0.00000 -0.00172 -0.06183 1.95924 A8 2.08184 -0.00034 0.00000 -0.00183 -0.00642 2.07542 A9 2.13840 -0.00004 0.00000 -0.00206 -0.00043 2.13797 A10 2.06289 0.00037 0.00000 0.00389 0.00689 2.06978 A11 1.91710 -0.00028 0.00000 -0.00563 -0.00193 1.91517 A12 1.87688 0.00044 0.00000 0.01292 0.01895 1.89583 A13 1.92645 0.00012 0.00000 -0.00122 -0.00872 1.91773 A14 1.91744 -0.00026 0.00000 -0.00442 -0.00288 1.91456 A15 1.89455 0.00003 0.00000 0.00170 -0.00037 1.89418 A16 1.93155 -0.00005 0.00000 -0.00350 -0.00512 1.92643 A17 1.87691 0.00006 0.00000 0.00434 -0.00010 1.87681 A18 1.92842 0.00032 0.00000 0.00380 0.00001 1.92842 A19 1.92852 0.00007 0.00000 -0.00305 0.00811 1.93663 A20 1.91034 -0.00017 0.00000 -0.00351 -0.00081 1.90953 A21 1.91233 -0.00010 0.00000 -0.00125 -0.00534 1.90699 A22 1.90706 -0.00019 0.00000 -0.00036 -0.00198 1.90508 A23 1.93389 0.00343 0.00000 0.01484 0.02982 1.96371 D1 -3.13783 0.00168 0.00000 0.00759 0.01846 -3.11937 D2 -0.01033 0.00154 0.00000 0.00843 0.03069 0.02036 D3 0.02773 0.00277 0.00000 0.02143 0.01105 0.03878 D4 -3.15125 -0.00019 0.00000 0.00015 0.01220 -3.13906 D5 0.00226 -0.00019 0.00000 0.00061 -0.00613 -0.00387 D6 0.00375 0.00000 0.00000 -0.00061 0.00052 0.00427 D7 3.15726 0.00000 0.00000 -0.00015 -0.01780 3.13945 D8 -3.01547 0.00023 0.00000 0.00018 0.10558 -2.90989 D9 0.13804 0.00023 0.00000 0.00064 0.08726 0.22530 D10 -2.00739 0.00019 0.00000 0.00268 -0.03583 -2.04322 D11 0.07874 -0.00002 0.00000 0.00189 -0.02906 0.04968 D12 2.18738 0.00027 0.00000 0.00484 -0.02876 2.15862 D13 1.12064 0.00015 0.00000 0.00331 -0.02401 1.09664 D14 -3.07641 -0.00006 0.00000 0.00252 -0.01723 -3.09365 D15 -0.96778 0.00023 0.00000 0.00547 -0.01694 -0.98471 D16 -2.03878 -0.00039 0.00000 -0.00872 -0.02057 -2.05935 D17 0.04735 -0.00060 0.00000 -0.00952 -0.01380 0.03356 D18 2.15599 -0.00031 0.00000 -0.00656 -0.01350 2.14249 D19 1.40028 0.00145 0.00000 0.00898 0.01181 1.41209 D20 1.25075 0.00015 0.00000 0.00100 -0.07708 1.17368 D21 -1.77547 0.00024 0.00000 -0.00288 0.02927 -1.74620 D22 -0.02250 0.00000 0.00000 -0.00075 0.10685 0.08436 D23 2.06153 0.00001 0.00000 -0.00025 0.10581 2.16734 D24 -2.10899 0.00003 0.00000 -0.00017 0.10872 -2.00027 D25 -3.15230 0.00000 0.00000 -0.00033 0.08867 -3.06362 D26 -1.06827 0.00002 0.00000 0.00018 0.08763 -0.98064 D27 1.04439 0.00004 0.00000 0.00026 0.09054 1.13494 Item Value Threshold Converged? Maximum Force 0.013455 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.088698 0.001800 NO RMS Displacement 0.035676 0.001200 NO Predicted change in Energy=-2.845135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067607 -0.216305 0.062582 2 8 0 0.310918 0.955614 -0.251339 3 7 0 1.013356 -1.042676 0.531225 4 1 0 0.762549 -1.977232 0.766630 5 6 0 -1.324910 -0.826560 -0.051538 6 1 0 -1.681799 -1.110237 0.931746 7 1 0 -1.987916 -0.093293 -0.481049 8 1 0 -1.288817 -1.713845 -0.674336 9 6 0 2.408969 -0.625720 0.704124 10 1 0 2.464344 0.427234 0.475378 11 1 0 2.729650 -0.789389 1.724989 12 1 0 3.062127 -1.171561 0.034694 13 8 0 -2.093464 1.916230 -1.131991 14 1 0 -2.041179 1.996791 -2.099866 15 1 0 -1.023431 1.749864 -0.759903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237393 0.000000 3 N 1.340505 2.258094 0.000000 4 H 2.019775 3.137168 0.995849 0.000000 5 C 1.524644 2.427344 2.419464 2.520106 0.000000 6 H 2.148251 3.104570 2.725590 2.598804 1.083830 7 H 2.129752 2.537245 3.306609 3.559634 1.077840 8 H 2.150712 3.140715 2.683998 2.520686 1.084645 9 C 2.461945 2.795595 1.466794 2.131007 3.814868 10 H 2.515728 2.333356 2.066185 2.960133 4.025927 11 H 3.190375 3.577873 2.105918 2.489761 4.426837 12 H 3.143316 3.489390 2.112017 2.544188 4.401426 13 O 3.262658 2.734845 4.601493 5.188508 3.046465 14 H 3.744456 3.167563 5.048879 5.645401 3.560899 15 H 2.394299 1.634000 3.689687 4.405823 2.688984 6 7 8 9 10 6 H 0.000000 7 H 1.767448 0.000000 8 H 1.760192 1.775469 0.000000 9 C 4.125646 4.584836 4.093628 0.000000 10 H 4.445514 4.583484 4.471272 1.078936 0.000000 11 H 4.493669 5.254197 4.770687 1.082492 1.764110 12 H 4.828384 5.189565 4.441566 1.082910 1.762864 13 O 3.686187 2.114958 3.746245 5.486777 5.057109 14 H 4.355852 2.644211 4.045615 5.877392 5.421727 15 H 3.387522 2.098862 3.474915 4.423589 3.929356 11 12 13 14 15 11 H 0.000000 12 H 1.764565 0.000000 13 O 6.224558 6.121741 0.000000 14 H 6.719607 6.374835 0.972628 0.000000 15 H 5.167989 5.085065 1.145032 1.700672 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218291 0.216297 -0.015028 2 8 0 -0.255105 -0.926313 -0.053506 3 7 0 1.539030 0.442824 0.020873 4 1 0 1.865557 1.383060 0.053296 5 6 0 -0.652392 1.467852 -0.007287 6 1 0 -0.457950 2.054377 -0.897719 7 1 0 -1.687265 1.167103 0.010798 8 1 0 -0.419880 2.073498 0.861957 9 6 0 2.525075 -0.643084 0.022185 10 1 0 1.987074 -1.570801 -0.096134 11 1 0 3.221192 -0.523814 -0.798170 12 1 0 3.075291 -0.665608 0.954627 13 8 0 -2.959690 -0.520696 -0.062092 14 1 0 -3.297166 -0.770101 0.815355 15 1 0 -1.887538 -0.917793 -0.124549 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9670371 1.6530685 1.3643159 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.4918592696 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.30D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000796 0.000174 -0.001864 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320764. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221148403 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006101819 -0.001508265 -0.000748974 2 8 -0.001333577 -0.002376446 0.000315359 3 7 0.003206610 0.002251313 -0.000352373 4 1 0.000261391 -0.000685032 0.000310157 5 6 0.003213099 0.000474348 -0.000382334 6 1 0.000409395 -0.000200439 0.000606900 7 1 0.000406756 0.001322194 -0.000021719 8 1 0.000381938 0.000009547 0.000341517 9 6 -0.000678429 0.001108673 0.000094295 10 1 -0.000259201 -0.000932296 0.000113287 11 1 -0.000282227 -0.000085514 0.000029217 12 1 -0.000358693 -0.000286525 -0.000164405 13 8 0.078850006 -0.011562518 0.025969324 14 1 0.001558273 -0.000134012 0.003168235 15 1 -0.079273523 0.012604975 -0.029278487 ------------------------------------------------------------------- Cartesian Forces: Max 0.079273523 RMS 0.017899991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076488887 RMS 0.010104063 Search for a local minimum. Step number 48 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 41 43 44 47 46 48 42 ITU= 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63640. Iteration 1 RMS(Cart)= 0.04592931 RMS(Int)= 0.01017440 Iteration 2 RMS(Cart)= 0.00307274 RMS(Int)= 0.00059896 Iteration 3 RMS(Cart)= 0.00007352 RMS(Int)= 0.00059850 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00059850 Iteration 1 RMS(Cart)= 0.00006601 RMS(Int)= 0.00001992 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00002089 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33833 -0.00159 -0.00010 0.00000 -0.00014 2.33819 R2 2.53319 0.00050 0.00051 0.00000 0.00051 2.53370 R3 2.88116 -0.00471 -0.01343 0.00000 -0.01343 2.86773 R4 6.16553 -0.00786 0.01653 0.00000 0.01698 6.18251 R5 3.08781 0.00847 -0.04133 0.00000 -0.04183 3.04598 R6 1.88188 0.00065 0.00115 0.00000 0.00115 1.88303 R7 2.77184 -0.00155 -0.00201 0.00000 -0.00201 2.76982 R8 2.04814 0.00047 0.00101 0.00000 0.00101 2.04915 R9 2.03682 0.00066 0.00205 0.00000 0.00205 2.03887 R10 2.04968 -0.00019 -0.00087 0.00000 -0.00087 2.04881 R11 2.03889 -0.00095 -0.00201 0.00000 -0.00201 2.03688 R12 2.04561 -0.00004 0.00053 0.00000 0.00053 2.04615 R13 2.04640 0.00003 -0.00056 0.00000 -0.00056 2.04584 R14 1.83800 -0.00308 -0.00313 0.00000 -0.00313 1.83487 R15 2.16380 -0.07649 0.00000 0.00000 0.00000 2.16380 A1 2.13390 0.00661 -0.01094 0.00000 -0.01242 2.12147 A2 2.14086 -0.00754 -0.00388 0.00000 -0.00342 2.13743 A3 0.95000 -0.01590 -0.02292 0.00000 -0.02317 0.92684 A4 2.00843 0.00094 0.01482 0.00000 0.01585 2.02428 A5 3.08229 -0.00954 -0.04043 0.00000 -0.04068 3.04161 A6 1.19098 0.00837 0.01990 0.00000 0.02038 1.21136 A7 1.95924 -0.00736 0.02298 0.00000 0.02352 1.98276 A8 2.07542 0.00062 0.00276 0.00000 0.00279 2.07820 A9 2.13797 -0.00037 -0.00045 0.00000 -0.00042 2.13755 A10 2.06978 -0.00024 -0.00244 0.00000 -0.00241 2.06737 A11 1.91517 -0.00053 -0.00104 0.00000 -0.00103 1.91413 A12 1.89583 -0.00147 -0.00798 0.00000 -0.00798 1.88785 A13 1.91773 -0.00007 0.00452 0.00000 0.00451 1.92224 A14 1.91456 0.00085 0.00096 0.00000 0.00097 1.91553 A15 1.89418 0.00027 -0.00009 0.00000 -0.00009 1.89408 A16 1.92643 0.00096 0.00366 0.00000 0.00365 1.93008 A17 1.87681 -0.00014 0.00060 0.00000 0.00060 1.87741 A18 1.92842 -0.00026 0.00273 0.00000 0.00273 1.93115 A19 1.93663 -0.00062 -0.00681 0.00000 -0.00681 1.92982 A20 1.90953 0.00028 -0.00088 0.00000 -0.00088 1.90865 A21 1.90699 0.00035 0.00362 0.00000 0.00362 1.91061 A22 1.90508 0.00040 0.00081 0.00000 0.00081 1.90589 A23 1.96371 -0.00219 -0.01193 0.00000 -0.01193 1.95177 D1 -3.11937 -0.00372 -0.02724 0.00000 -0.02566 3.13816 D2 0.02036 -0.00178 -0.02642 0.00000 -0.02615 -0.00578 D3 0.03878 -0.00100 0.00305 0.00000 0.00134 0.04012 D4 -3.13906 0.00121 -0.00790 0.00000 -0.00869 3.13544 D5 -0.00387 0.00131 0.01064 0.00000 0.00984 0.00597 D6 0.00427 -0.00058 -0.00865 0.00000 -0.00822 -0.00395 D7 3.13945 -0.00048 0.00989 0.00000 0.01031 -3.13342 D8 -2.90989 -0.00064 0.11815 0.00000 0.11853 -2.79136 D9 0.22530 -0.00054 0.13669 0.00000 0.13705 0.36235 D10 -2.04322 -0.00048 0.03327 0.00000 0.03323 -2.00999 D11 0.04968 -0.00065 0.02903 0.00000 0.02898 0.07867 D12 2.15862 -0.00043 0.03125 0.00000 0.03121 2.18983 D13 1.09664 0.00134 0.03402 0.00000 0.03275 1.12938 D14 -3.09365 0.00117 0.02978 0.00000 0.02850 -3.06515 D15 -0.98471 0.00139 0.03200 0.00000 0.03072 -0.95399 D16 -2.05935 -0.00092 0.00883 0.00000 0.01014 -2.04920 D17 0.03356 -0.00109 0.00459 0.00000 0.00590 0.03945 D18 2.14249 -0.00087 0.00681 0.00000 0.00812 2.15061 D19 1.41209 -0.00053 -0.01728 0.00000 -0.01813 1.39396 D20 1.17368 -0.00035 -0.16059 0.00000 -0.16063 1.01304 D21 -1.74620 -0.00126 -0.04370 0.00000 -0.04281 -1.78901 D22 0.08436 -0.00013 -0.10446 0.00000 -0.10447 -0.02011 D23 2.16734 -0.00002 -0.10360 0.00000 -0.10360 2.06373 D24 -2.00027 -0.00011 -0.10530 0.00000 -0.10531 -2.10558 D25 -3.06362 -0.00002 -0.08604 0.00000 -0.08604 3.13353 D26 -0.98064 0.00008 -0.08518 0.00000 -0.08517 -1.06581 D27 1.13494 0.00000 -0.08688 0.00000 -0.08688 1.04806 Item Value Threshold Converged? Maximum Force 0.004712 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.179506 0.001800 NO RMS Displacement 0.045031 0.001200 NO Predicted change in Energy=-6.347293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049585 -0.237967 0.071485 2 8 0 0.281118 0.942323 -0.218799 3 7 0 1.016736 -1.054319 0.514051 4 1 0 0.787941 -1.996944 0.742163 5 6 0 -1.334357 -0.849367 -0.046067 6 1 0 -1.696104 -1.125783 0.938097 7 1 0 -1.991351 -0.113207 -0.482537 8 1 0 -1.297548 -1.740600 -0.662349 9 6 0 2.402118 -0.609596 0.690952 10 1 0 2.453421 0.423463 0.387696 11 1 0 2.700820 -0.694398 1.728249 12 1 0 3.072101 -1.199250 0.078185 13 8 0 -2.072824 1.941361 -1.132494 14 1 0 -1.976619 2.046430 -2.092957 15 1 0 -1.017033 1.746770 -0.734327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237319 0.000000 3 N 1.340774 2.250507 0.000000 4 H 2.022122 3.133625 0.996456 0.000000 5 C 1.517539 2.418625 2.425567 2.538186 0.000000 6 H 2.141650 3.086240 2.746711 2.639658 1.084364 7 H 2.118473 2.519488 3.305672 3.573909 1.078926 8 H 2.147367 3.144360 2.685295 2.527376 1.084184 9 C 2.460946 2.781140 1.465727 2.129067 3.816010 10 H 2.513147 2.314293 2.064914 2.959365 4.019391 11 H 3.159469 3.510671 2.107121 2.515571 4.410767 12 H 3.171705 3.530456 2.106066 2.508898 4.422073 13 O 3.271645 2.715504 4.607666 5.216183 3.084448 14 H 3.742831 3.135108 5.036994 5.659468 3.603873 15 H 2.392946 1.611863 3.679778 4.410595 2.704500 6 7 8 9 10 6 H 0.000000 7 H 1.769374 0.000000 8 H 1.760191 1.778231 0.000000 9 C 4.137989 4.574500 4.098551 0.000000 10 H 4.463369 4.560846 4.455954 1.077871 0.000000 11 H 4.488137 5.219371 4.774562 1.082774 1.762924 12 H 4.845681 5.208882 4.464895 1.082614 1.764018 13 O 3.719763 2.156463 3.791956 5.464196 5.010178 14 H 4.396466 2.694012 4.104799 5.829062 5.330377 15 H 3.392594 2.114759 3.499374 4.390270 3.879965 11 12 13 14 15 11 H 0.000000 12 H 1.765060 0.000000 13 O 6.157821 6.148125 0.000000 14 H 6.632661 6.382623 0.970971 0.000000 15 H 5.083898 5.104922 1.145031 1.690112 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220019 0.239002 -0.020096 2 8 0 -0.265868 -0.897554 -0.075886 3 7 0 1.545483 0.433435 0.034831 4 1 0 1.897008 1.365025 0.073488 5 6 0 -0.636559 1.491654 -0.012470 6 1 0 -0.448892 2.067678 -0.911816 7 1 0 -1.672224 1.190772 0.018333 8 1 0 -0.392251 2.105646 0.847054 9 6 0 2.504500 -0.674967 0.025377 10 1 0 1.940536 -1.592837 -0.010189 11 1 0 3.148288 -0.615410 -0.843179 12 1 0 3.112555 -0.659523 0.920968 13 8 0 -2.957523 -0.539522 -0.048152 14 1 0 -3.267254 -0.824086 0.826991 15 1 0 -1.876782 -0.908835 -0.130027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8407689 1.6632595 1.3667493 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.6760317018 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000186 0.000456 -0.001374 Ang= -0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000736 -0.000793 0.002355 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221385196 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696407 0.000671417 -0.000390524 2 8 -0.000972172 -0.000857782 -0.000213313 3 7 0.000213172 0.000010711 0.000231677 4 1 0.000124543 -0.000248572 0.000112324 5 6 0.001394789 0.000083886 -0.000257320 6 1 0.000124001 -0.000054980 0.000235120 7 1 0.000134496 0.000571269 0.000011268 8 1 0.000126218 0.000017425 0.000146866 9 6 -0.000198620 0.000286513 -0.000001285 10 1 -0.000206350 -0.000397777 0.000070245 11 1 -0.000092703 -0.000072354 0.000015591 12 1 -0.000052525 -0.000090439 -0.000068293 13 8 0.078041804 -0.014379076 0.028677694 14 1 0.000110164 -0.000008459 0.001043934 15 1 -0.078050409 0.014468218 -0.029613983 ------------------------------------------------------------------- Cartesian Forces: Max 0.078050409 RMS 0.017829322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075261024 RMS 0.009920472 Search for a local minimum. Step number 49 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 40 41 44 47 46 48 42 49 ITU= 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00057 0.00212 0.00843 0.01006 Eigenvalues --- 0.01664 0.02016 0.02992 0.04067 0.05872 Eigenvalues --- 0.06365 0.07437 0.07885 0.12955 0.15471 Eigenvalues --- 0.15930 0.16300 0.16957 0.17315 0.17796 Eigenvalues --- 0.19071 0.20516 0.23672 0.24499 0.25414 Eigenvalues --- 0.32699 0.35562 0.35718 0.35820 0.36251 Eigenvalues --- 0.36379 0.36525 0.36969 0.43848 0.47523 Eigenvalues --- 0.51123 0.56640 0.878391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17726446D-05 EMin= 2.21114580D-04 Quartic linear search produced a step of -0.22907. Iteration 1 RMS(Cart)= 0.02465763 RMS(Int)= 0.00067431 Iteration 2 RMS(Cart)= 0.00068450 RMS(Int)= 0.00009965 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009965 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33819 -0.00016 0.00000 -0.00230 -0.00231 2.33588 R2 2.53370 0.00028 0.00007 0.00039 0.00046 2.53416 R3 2.86773 -0.00188 -0.00176 -0.00301 -0.00477 2.86296 R4 6.18251 -0.00805 0.00206 -0.00338 -0.00124 6.18127 R5 3.04598 0.00891 -0.00529 0.00664 0.00127 3.04725 R6 1.88303 0.00023 0.00015 -0.00002 0.00013 1.88316 R7 2.76982 -0.00060 -0.00026 -0.00148 -0.00175 2.76808 R8 2.04915 0.00019 0.00013 0.00064 0.00077 2.04992 R9 2.03887 0.00030 0.00027 0.00091 0.00118 2.04005 R10 2.04881 -0.00009 -0.00011 -0.00062 -0.00073 2.04808 R11 2.03688 -0.00041 -0.00026 -0.00071 -0.00097 2.03591 R12 2.04615 0.00000 0.00007 0.00020 0.00027 2.04642 R13 2.04584 0.00006 -0.00007 -0.00007 -0.00014 2.04571 R14 1.83487 -0.00102 -0.00041 -0.00146 -0.00187 1.83300 R15 2.16380 -0.07526 0.00000 0.00000 0.00000 2.16380 A1 2.12147 0.00963 -0.00109 0.00475 0.00342 2.12489 A2 2.13743 -0.00832 -0.00061 -0.00075 -0.00129 2.13614 A3 0.92684 -0.01522 -0.00294 0.00333 0.00035 0.92718 A4 2.02428 -0.00131 0.00171 -0.00399 -0.00213 2.02215 A5 3.04161 -0.00596 -0.00523 0.00743 0.00206 3.04367 A6 1.21136 0.00694 0.00250 -0.00421 -0.00164 1.20972 A7 1.98276 -0.00924 0.00288 -0.00201 0.00095 1.98371 A8 2.07820 0.00018 0.00035 0.00051 0.00086 2.07906 A9 2.13755 0.00000 -0.00006 -0.00019 -0.00026 2.13729 A10 2.06737 -0.00018 -0.00033 -0.00037 -0.00070 2.06667 A11 1.91413 -0.00018 -0.00014 -0.00098 -0.00111 1.91302 A12 1.88785 -0.00061 -0.00105 -0.00064 -0.00169 1.88616 A13 1.92224 0.00001 0.00059 -0.00040 0.00019 1.92243 A14 1.91553 0.00031 0.00012 -0.00004 0.00009 1.91562 A15 1.89408 0.00009 -0.00001 -0.00020 -0.00021 1.89387 A16 1.93008 0.00038 0.00048 0.00224 0.00272 1.93279 A17 1.87741 -0.00023 0.00008 -0.00054 -0.00046 1.87695 A18 1.93115 -0.00009 0.00036 0.00177 0.00213 1.93328 A19 1.92982 -0.00010 -0.00089 -0.00180 -0.00269 1.92714 A20 1.90865 0.00017 -0.00012 -0.00073 -0.00084 1.90781 A21 1.91061 0.00015 0.00047 0.00103 0.00151 1.91212 A22 1.90589 0.00011 0.00011 0.00025 0.00036 1.90624 A23 1.95177 -0.00016 -0.00156 0.00055 -0.00102 1.95076 D1 3.13816 -0.00242 -0.00392 -0.00110 -0.00477 3.13338 D2 -0.00578 -0.00087 -0.00352 0.00329 -0.00018 -0.00596 D3 0.04012 0.00048 0.00079 -0.00074 -0.00023 0.03990 D4 3.13544 0.00104 -0.00085 0.00133 0.00035 3.13579 D5 0.00597 0.00106 0.00158 0.00668 0.00813 0.01410 D6 -0.00395 -0.00041 -0.00123 -0.00280 -0.00396 -0.00791 D7 -3.13342 -0.00039 0.00120 0.00255 0.00382 -3.12960 D8 -2.79136 -0.00060 0.01538 0.03293 0.04836 -2.74300 D9 0.36235 -0.00058 0.01781 0.03828 0.05615 0.41850 D10 -2.00999 -0.00029 0.00436 -0.00501 -0.00066 -2.01064 D11 0.07867 -0.00039 0.00381 -0.00601 -0.00220 0.07647 D12 2.18983 -0.00029 0.00410 -0.00391 0.00018 2.19001 D13 1.12938 0.00120 0.00474 -0.00083 0.00369 1.13308 D14 -3.06515 0.00110 0.00419 -0.00183 0.00215 -3.06300 D15 -0.95399 0.00119 0.00448 0.00026 0.00453 -0.94946 D16 -2.04920 -0.00088 0.00085 -0.00173 -0.00065 -2.04985 D17 0.03945 -0.00099 0.00030 -0.00272 -0.00220 0.03725 D18 2.15061 -0.00089 0.00059 -0.00063 0.00018 2.15079 D19 1.39396 0.00047 -0.00207 -0.00590 -0.00811 1.38585 D20 1.01304 0.00002 -0.02101 -0.03773 -0.05874 0.95430 D21 -1.78901 -0.00086 -0.00592 -0.00235 -0.00813 -1.79714 D22 -0.02011 -0.00001 -0.01367 -0.05431 -0.06798 -0.08809 D23 2.06373 0.00000 -0.01356 -0.05450 -0.06806 1.99568 D24 -2.10558 0.00001 -0.01378 -0.05420 -0.06798 -2.17356 D25 3.13353 0.00001 -0.01126 -0.04899 -0.06025 3.07327 D26 -1.06581 0.00002 -0.01115 -0.04918 -0.06033 -1.12614 D27 1.04806 0.00003 -0.01137 -0.04888 -0.06026 0.98780 Item Value Threshold Converged? Maximum Force 0.001882 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.098543 0.001800 NO RMS Displacement 0.024795 0.001200 NO Predicted change in Energy=-1.020598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050032 -0.236418 0.071326 2 8 0 0.277183 0.944977 -0.212644 3 7 0 1.018141 -1.056434 0.505682 4 1 0 0.790262 -2.000680 0.728241 5 6 0 -1.330041 -0.849495 -0.050356 6 1 0 -1.690733 -1.132278 0.932835 7 1 0 -1.987977 -0.110260 -0.481728 8 1 0 -1.290782 -1.737181 -0.670909 9 6 0 2.401313 -0.611127 0.690568 10 1 0 2.465818 0.404007 0.335549 11 1 0 2.678303 -0.642803 1.736983 12 1 0 3.078542 -1.237033 0.123561 13 8 0 -2.080159 1.940021 -1.122302 14 1 0 -1.978610 2.054795 -2.080102 15 1 0 -1.023289 1.748822 -0.725356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236095 0.000000 3 N 1.341017 2.251813 0.000000 4 H 2.022893 3.134551 0.996524 0.000000 5 C 1.515016 2.414464 2.421975 2.535178 0.000000 6 H 2.138931 3.082175 2.743393 2.636535 1.084772 7 H 2.115482 2.513340 3.302570 3.571600 1.079551 8 H 2.144991 3.140461 2.679349 2.521468 1.083796 9 C 2.460161 2.783736 1.464803 2.127854 3.811666 10 H 2.513161 2.320192 2.063396 2.957061 4.016060 11 H 3.138052 3.476705 2.107921 2.534973 4.393646 12 H 3.189958 3.566766 2.103304 2.486970 4.429000 13 O 3.270986 2.715630 4.607444 5.214686 3.081095 14 H 3.740814 3.131724 5.034535 5.656882 3.602140 15 H 2.393303 1.612534 3.681353 4.411426 2.702032 6 7 8 9 10 6 H 0.000000 7 H 1.770273 0.000000 8 H 1.760075 1.780096 0.000000 9 C 4.132207 4.570669 4.093066 0.000000 10 H 4.471446 4.557269 4.439559 1.077356 0.000000 11 H 4.469308 5.194271 4.769617 1.082919 1.762095 12 H 4.838583 5.225477 4.469041 1.082541 1.764477 13 O 3.716755 2.149997 3.787966 5.466118 5.015035 14 H 4.395236 2.691162 4.103414 5.828162 5.321035 15 H 3.390549 2.108593 3.496675 4.393416 3.886890 11 12 13 14 15 11 H 0.000000 12 H 1.765342 0.000000 13 O 6.122864 6.185309 0.000000 14 H 6.598031 6.423943 0.969982 0.000000 15 H 5.048245 5.144027 1.145031 1.685703 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219942 0.236661 -0.021353 2 8 0 -0.267592 -0.897890 -0.076445 3 7 0 1.545172 0.433074 0.037945 4 1 0 1.896093 1.364982 0.076151 5 6 0 -0.634523 1.487701 -0.013551 6 1 0 -0.445789 2.063063 -0.913589 7 1 0 -1.670480 1.185443 0.015808 8 1 0 -0.389403 2.101828 0.845155 9 6 0 2.505226 -0.673162 0.024341 10 1 0 1.942741 -1.591611 0.051873 11 1 0 3.106769 -0.648508 -0.875799 12 1 0 3.154863 -0.620049 0.888659 13 8 0 -2.958674 -0.534761 -0.046992 14 1 0 -3.265511 -0.824886 0.826246 15 1 0 -1.879232 -0.907772 -0.129241 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8703222 1.6626022 1.3674976 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7967142505 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001346 -0.000436 0.000191 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221380871 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654546 -0.001218406 -0.000632818 2 8 0.000197241 0.000626526 -0.000111647 3 7 0.000257242 0.000374859 0.000372064 4 1 -0.000075856 -0.000067355 0.000128881 5 6 0.000041120 0.000278467 0.000226595 6 1 0.000016302 -0.000039257 -0.000039767 7 1 0.000085460 -0.000150360 0.000023498 8 1 -0.000066393 -0.000096120 -0.000100503 9 6 0.000096766 0.000006941 -0.000032442 10 1 0.000017672 0.000062502 0.000033951 11 1 0.000055665 -0.000030698 0.000017468 12 1 -0.000030884 0.000027683 -0.000013435 13 8 0.078735229 -0.014100145 0.029280443 14 1 -0.000358260 0.000137747 -0.000162216 15 1 -0.078316758 0.014187617 -0.028990073 ------------------------------------------------------------------- Cartesian Forces: Max 0.078735229 RMS 0.017909734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075158446 RMS 0.009906023 Search for a local minimum. Step number 50 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 43 44 47 46 48 42 49 50 DE= 4.33D-06 DEPred=-1.02D-06 R=-4.24D+00 Trust test=-4.24D+00 RLast= 1.85D-01 DXMaxT set to 7.88D-02 ITU= -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00049 0.00209 0.00841 0.00987 Eigenvalues --- 0.01679 0.01923 0.02996 0.03726 0.05891 Eigenvalues --- 0.06399 0.07438 0.07887 0.11826 0.15386 Eigenvalues --- 0.15881 0.16291 0.16954 0.17201 0.17775 Eigenvalues --- 0.19021 0.20610 0.23481 0.23751 0.24473 Eigenvalues --- 0.32133 0.35616 0.35771 0.35879 0.36352 Eigenvalues --- 0.36526 0.36804 0.38837 0.45040 0.47413 Eigenvalues --- 0.50319 0.58562 0.897661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 RFO step: Lambda=-2.05701828D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40926 0.59074 Iteration 1 RMS(Cart)= 0.04985280 RMS(Int)= 0.00264693 Iteration 2 RMS(Cart)= 0.00272401 RMS(Int)= 0.00002487 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00002445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002445 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33588 0.00126 0.00137 -0.00032 0.00105 2.33693 R2 2.53416 0.00017 -0.00027 0.00137 0.00110 2.53526 R3 2.86296 -0.00008 0.00282 -0.00531 -0.00249 2.86047 R4 6.18127 -0.00792 0.00074 0.00936 0.01011 6.19138 R5 3.04725 0.00896 -0.00075 0.00472 0.00396 3.05121 R6 1.88316 0.00011 -0.00008 0.00065 0.00058 1.88374 R7 2.76808 0.00015 0.00103 -0.00125 -0.00022 2.76785 R8 2.04992 -0.00003 -0.00046 0.00044 -0.00002 2.04990 R9 2.04005 -0.00016 -0.00070 0.00052 -0.00018 2.03988 R10 2.04808 0.00013 0.00043 0.00020 0.00064 2.04871 R11 2.03591 0.00005 0.00058 -0.00080 -0.00022 2.03568 R12 2.04642 0.00003 -0.00016 -0.00039 -0.00055 2.04587 R13 2.04571 -0.00003 0.00008 0.00039 0.00047 2.04618 R14 1.83300 0.00014 0.00110 -0.00175 -0.00065 1.83236 R15 2.16380 -0.07516 0.00000 0.00000 0.00000 2.16380 A1 2.12489 0.00903 -0.00202 0.00030 -0.00176 2.12314 A2 2.13614 -0.00793 0.00076 -0.00157 -0.00080 2.13534 A3 0.92718 -0.01498 -0.00020 -0.00279 -0.00298 0.92420 A4 2.02215 -0.00110 0.00126 0.00128 0.00255 2.02470 A5 3.04367 -0.00649 -0.00122 -0.00164 -0.00292 3.04074 A6 1.20972 0.00711 0.00097 0.00127 0.00224 1.21195 A7 1.98371 -0.00999 -0.00056 0.00498 0.00443 1.98814 A8 2.07906 -0.00003 -0.00051 0.00126 0.00073 2.07979 A9 2.13729 0.00001 0.00015 0.00058 0.00071 2.13800 A10 2.06667 0.00002 0.00042 -0.00170 -0.00130 2.06536 A11 1.91302 0.00001 0.00066 -0.00057 0.00008 1.91310 A12 1.88616 0.00003 0.00100 -0.00220 -0.00120 1.88496 A13 1.92243 0.00008 -0.00011 0.00063 0.00052 1.92295 A14 1.91562 0.00000 -0.00005 0.00234 0.00229 1.91791 A15 1.89387 -0.00004 0.00012 -0.00022 -0.00010 1.89378 A16 1.93279 -0.00007 -0.00160 0.00005 -0.00156 1.93123 A17 1.87695 0.00004 0.00027 -0.00156 -0.00129 1.87566 A18 1.93328 0.00005 -0.00126 -0.00389 -0.00515 1.92813 A19 1.92714 -0.00004 0.00159 0.00296 0.00455 1.93169 A20 1.90781 -0.00003 0.00050 0.00295 0.00345 1.91125 A21 1.91212 0.00000 -0.00089 -0.00127 -0.00215 1.90997 A22 1.90624 -0.00002 -0.00021 0.00080 0.00059 1.90683 A23 1.95076 0.00066 0.00060 0.00082 0.00142 1.95218 D1 3.13338 -0.00213 0.00282 0.00473 0.00760 3.14098 D2 -0.00596 -0.00061 0.00011 0.00117 0.00129 -0.00468 D3 0.03990 0.00141 0.00013 0.00290 0.00297 0.04287 D4 3.13579 0.00098 -0.00021 0.00486 0.00463 3.14042 D5 0.01410 0.00098 -0.00480 -0.00295 -0.00779 0.00631 D6 -0.00791 -0.00046 0.00234 0.00820 0.01056 0.00265 D7 -3.12960 -0.00046 -0.00226 0.00039 -0.00186 -3.13146 D8 -2.74300 -0.00060 -0.02857 -0.01948 -0.04803 -2.79103 D9 0.41850 -0.00060 -0.03317 -0.02729 -0.06045 0.35805 D10 -2.01064 -0.00010 0.00039 -0.00652 -0.00614 -2.01678 D11 0.07647 -0.00007 0.00130 -0.00534 -0.00404 0.07243 D12 2.19001 -0.00009 -0.00011 -0.00628 -0.00639 2.18362 D13 1.13308 0.00133 -0.00218 -0.00988 -0.01212 1.12096 D14 -3.06300 0.00135 -0.00127 -0.00870 -0.01002 -3.07302 D15 -0.94946 0.00133 -0.00267 -0.00964 -0.01237 -0.96183 D16 -2.04985 -0.00128 0.00038 -0.00790 -0.00745 -2.05730 D17 0.03725 -0.00126 0.00130 -0.00671 -0.00535 0.03190 D18 2.15079 -0.00128 -0.00011 -0.00765 -0.00770 2.14309 D19 1.38585 0.00104 0.00479 -0.00378 0.00098 1.38683 D20 0.95430 0.00013 0.03470 0.02153 0.05623 1.01053 D21 -1.79714 -0.00089 0.00480 -0.00536 -0.00052 -1.79766 D22 -0.08809 0.00003 0.04016 0.09214 0.13229 0.04420 D23 1.99568 0.00005 0.04020 0.09253 0.13273 2.12841 D24 -2.17356 0.00003 0.04016 0.09293 0.13308 -2.04048 D25 3.07327 0.00003 0.03559 0.08435 0.11995 -3.08996 D26 -1.12614 0.00005 0.03564 0.08474 0.12039 -1.00576 D27 0.98780 0.00004 0.03560 0.08514 0.12074 1.10854 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.205160 0.001800 NO RMS Displacement 0.049795 0.001200 NO Predicted change in Energy=-2.245798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048849 -0.239112 0.071096 2 8 0 0.279475 0.938296 -0.228613 3 7 0 1.015910 -1.053713 0.519552 4 1 0 0.788440 -1.996151 0.751366 5 6 0 -1.333038 -0.847043 -0.038858 6 1 0 -1.689592 -1.121682 0.948133 7 1 0 -1.988879 -0.108158 -0.473768 8 1 0 -1.301176 -1.739318 -0.653814 9 6 0 2.401010 -0.610085 0.692746 10 1 0 2.438528 0.437395 0.444115 11 1 0 2.717920 -0.749743 1.718488 12 1 0 3.063572 -1.160114 0.036304 13 8 0 -2.072569 1.938921 -1.149615 14 1 0 -1.972678 2.041627 -2.108612 15 1 0 -1.017767 1.747794 -0.747172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236650 0.000000 3 N 1.341601 2.251707 0.000000 4 H 2.024092 3.135344 0.996830 0.000000 5 C 1.513697 2.413222 2.423239 2.538813 0.000000 6 H 2.137825 3.083093 2.740080 2.635158 1.084762 7 H 2.113376 2.510099 3.302955 3.574769 1.079456 8 H 2.144453 3.138291 2.686211 2.531203 1.084132 9 C 2.461043 2.783396 1.464686 2.127204 3.812414 10 H 2.511448 2.316241 2.062265 2.956238 4.013446 11 H 3.177827 3.547772 2.103969 2.492339 4.416785 12 H 3.152461 3.496384 2.106602 2.527152 4.408383 13 O 3.276336 2.716912 4.613098 5.223399 3.089058 14 H 3.746928 3.134315 5.041828 5.666295 3.610738 15 H 2.398964 1.614630 3.686308 4.418724 2.708188 6 7 8 9 10 6 H 0.000000 7 H 1.771611 0.000000 8 H 1.760277 1.779336 0.000000 9 C 4.130372 4.569880 4.098118 0.000000 10 H 4.441410 4.554346 4.464181 1.077237 0.000000 11 H 4.489760 5.231785 4.770766 1.082628 1.763911 12 H 4.839987 5.185947 4.456767 1.082791 1.763243 13 O 3.730215 2.157384 3.790819 5.468513 5.014434 14 H 4.407987 2.700843 4.106445 5.831666 5.343099 15 H 3.399897 2.112431 3.499855 4.395565 3.883592 11 12 13 14 15 11 H 0.000000 12 H 1.765680 0.000000 13 O 6.197073 6.114767 0.000000 14 H 6.666344 6.341579 0.969641 0.000000 15 H 5.125674 5.072188 1.145031 1.688701 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220934 0.239666 -0.019256 2 8 0 -0.268954 -0.894409 -0.075712 3 7 0 1.547631 0.431425 0.035493 4 1 0 1.902555 1.361908 0.079081 5 6 0 -0.631328 1.490621 -0.012800 6 1 0 -0.435601 2.069181 -0.909275 7 1 0 -1.667333 1.188317 0.010247 8 1 0 -0.392042 2.101668 0.850164 9 6 0 2.504179 -0.677720 0.024645 10 1 0 1.940393 -1.589931 -0.077606 11 1 0 3.187931 -0.579953 -0.809027 12 1 0 3.068760 -0.704755 0.948200 13 8 0 -2.962031 -0.536420 -0.047589 14 1 0 -3.270435 -0.827000 0.824565 15 1 0 -1.882476 -0.908179 -0.133918 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8563321 1.6607301 1.3656424 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7115857745 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003108 0.000908 0.000519 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221393018 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626663 0.000109357 0.000013452 2 8 0.000024196 -0.000053323 -0.000102646 3 7 -0.000468290 -0.000127230 0.000191372 4 1 -0.000162062 0.000181067 -0.000089358 5 6 -0.000139515 -0.000198211 -0.000060674 6 1 -0.000097245 0.000018171 -0.000123522 7 1 -0.000098737 -0.000120446 0.000027304 8 1 -0.000036064 0.000019892 0.000045371 9 6 -0.000129527 0.000129052 -0.000034363 10 1 0.000184787 0.000122261 -0.000019046 11 1 0.000050494 0.000030770 -0.000053314 12 1 0.000133565 -0.000003419 0.000029693 13 8 0.078207672 -0.014179473 0.030505389 14 1 0.000144749 0.000058366 -0.000265527 15 1 -0.078240685 0.014013166 -0.030064130 ------------------------------------------------------------------- Cartesian Forces: Max 0.078240685 RMS 0.017932577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075498692 RMS 0.009941899 Search for a local minimum. Step number 51 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 44 47 46 48 42 49 50 51 DE= -1.21D-05 DEPred=-2.25D-05 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.3258D-01 9.7937D-01 Trust test= 5.41D-01 RLast= 3.26D-01 DXMaxT set to 1.33D-01 ITU= 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00049 0.00220 0.00849 0.01012 Eigenvalues --- 0.01703 0.01916 0.03065 0.03697 0.05874 Eigenvalues --- 0.06330 0.07449 0.07900 0.11942 0.15314 Eigenvalues --- 0.15884 0.16327 0.16950 0.17121 0.17718 Eigenvalues --- 0.19093 0.20176 0.23659 0.24078 0.26016 Eigenvalues --- 0.32021 0.35627 0.35836 0.35867 0.36325 Eigenvalues --- 0.36518 0.36927 0.38723 0.44443 0.47651 Eigenvalues --- 0.52113 0.57574 0.890021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 RFO step: Lambda=-2.06062111D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59616 0.24055 0.16329 Iteration 1 RMS(Cart)= 0.02165335 RMS(Int)= 0.00049335 Iteration 2 RMS(Cart)= 0.00050765 RMS(Int)= 0.00001789 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001789 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33693 0.00056 -0.00005 -0.00010 -0.00014 2.33679 R2 2.53526 -0.00048 -0.00052 -0.00032 -0.00084 2.53441 R3 2.86047 0.00046 0.00178 -0.00091 0.00088 2.86135 R4 6.19138 -0.00809 -0.00388 0.00065 -0.00324 6.18814 R5 3.05121 0.00882 -0.00181 -0.00253 -0.00433 3.04688 R6 1.88374 -0.00015 -0.00025 0.00008 -0.00018 1.88356 R7 2.76785 0.00030 0.00037 0.00037 0.00074 2.76859 R8 2.04990 -0.00009 -0.00012 -0.00004 -0.00015 2.04975 R9 2.03988 -0.00003 -0.00012 0.00015 0.00003 2.03991 R10 2.04871 -0.00004 -0.00014 -0.00017 -0.00030 2.04841 R11 2.03568 0.00013 0.00025 -0.00022 0.00003 2.03572 R12 2.04587 -0.00004 0.00018 0.00000 0.00018 2.04605 R13 2.04618 0.00007 -0.00017 0.00013 -0.00004 2.04614 R14 1.83236 0.00028 0.00057 -0.00016 0.00040 1.83276 R15 2.16380 -0.07550 0.00000 0.00000 0.00000 2.16380 A1 2.12314 0.00908 0.00015 -0.00070 -0.00049 2.12264 A2 2.13534 -0.00788 0.00053 -0.00010 0.00042 2.13576 A3 0.92420 -0.01496 0.00115 -0.00130 -0.00012 0.92408 A4 2.02470 -0.00119 -0.00068 0.00080 0.00008 2.02479 A5 3.04074 -0.00627 0.00084 0.00021 0.00103 3.04177 A6 1.21195 0.00712 -0.00064 0.00090 0.00025 1.21220 A7 1.98814 -0.01001 -0.00195 0.00088 -0.00107 1.98707 A8 2.07979 -0.00013 -0.00044 -0.00052 -0.00095 2.07884 A9 2.13800 -0.00013 -0.00025 -0.00042 -0.00066 2.13734 A10 2.06536 0.00026 0.00064 0.00092 0.00156 2.06692 A11 1.91310 0.00014 0.00015 0.00029 0.00044 1.91354 A12 1.88496 0.00019 0.00076 -0.00054 0.00022 1.88518 A13 1.92295 -0.00001 -0.00024 0.00004 -0.00019 1.92275 A14 1.91791 -0.00016 -0.00094 -0.00001 -0.00095 1.91696 A15 1.89378 -0.00008 0.00007 -0.00028 -0.00021 1.89357 A16 1.93123 -0.00009 0.00019 0.00050 0.00069 1.93192 A17 1.87566 0.00024 0.00060 0.00070 0.00130 1.87695 A18 1.92813 0.00003 0.00173 0.00075 0.00248 1.93061 A19 1.93169 0.00011 -0.00140 -0.00065 -0.00204 1.92965 A20 1.91125 -0.00012 -0.00125 -0.00025 -0.00151 1.90974 A21 1.90997 -0.00014 0.00062 -0.00008 0.00054 1.91051 A22 1.90683 -0.00011 -0.00030 -0.00046 -0.00075 1.90608 A23 1.95218 -0.00012 -0.00041 -0.00138 -0.00179 1.95039 D1 3.14098 -0.00265 -0.00229 0.00870 0.00637 -3.13583 D2 -0.00468 -0.00096 -0.00049 0.01032 0.00982 0.00515 D3 0.04287 0.00034 -0.00116 0.00165 0.00053 0.04340 D4 3.14042 0.00106 -0.00193 -0.00116 -0.00307 3.13735 D5 0.00631 0.00106 0.00182 0.00147 0.00331 0.00962 D6 0.00265 -0.00051 -0.00362 -0.00268 -0.00631 -0.00366 D7 -3.13146 -0.00051 0.00013 -0.00005 0.00006 -3.13139 D8 -2.79103 -0.00061 0.01150 -0.06025 -0.04876 -2.83979 D9 0.35805 -0.00061 0.01524 -0.05762 -0.04239 0.31566 D10 -2.01678 -0.00035 0.00259 -0.01215 -0.00956 -2.02634 D11 0.07243 -0.00035 0.00199 -0.01232 -0.01032 0.06210 D12 2.18362 -0.00034 0.00255 -0.01201 -0.00946 2.17416 D13 1.12096 0.00127 0.00429 -0.01062 -0.00629 1.11466 D14 -3.07302 0.00128 0.00370 -0.01079 -0.00705 -3.08007 D15 -0.96183 0.00128 0.00425 -0.01048 -0.00619 -0.96802 D16 -2.05730 -0.00090 0.00312 -0.00471 -0.00164 -2.05894 D17 0.03190 -0.00089 0.00252 -0.00488 -0.00240 0.02951 D18 2.14309 -0.00089 0.00308 -0.00457 -0.00153 2.14156 D19 1.38683 0.00052 0.00093 -0.00074 0.00021 1.38704 D20 1.01053 0.00006 -0.01312 0.06232 0.04921 1.05974 D21 -1.79766 -0.00075 0.00154 0.00709 0.00861 -1.78905 D22 0.04420 -0.00002 -0.04233 -0.00932 -0.05165 -0.00744 D23 2.12841 0.00000 -0.04249 -0.00877 -0.05126 2.07714 D24 -2.04048 -0.00005 -0.04264 -0.00928 -0.05192 -2.09240 D25 -3.08996 -0.00001 -0.03860 -0.00670 -0.04530 -3.13526 D26 -1.00576 0.00000 -0.03876 -0.00616 -0.04492 -1.05068 D27 1.10854 -0.00005 -0.03892 -0.00666 -0.04558 1.06296 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.089536 0.001800 NO RMS Displacement 0.021715 0.001200 NO Predicted change in Energy=-8.901776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049421 -0.240126 0.068707 2 8 0 0.280639 0.937265 -0.230307 3 7 0 1.016261 -1.054826 0.516120 4 1 0 0.787362 -1.996363 0.749778 5 6 0 -1.332187 -0.849126 -0.045148 6 1 0 -1.687751 -1.132897 0.939524 7 1 0 -1.989820 -0.107281 -0.472282 8 1 0 -1.299534 -1.735913 -0.667672 9 6 0 2.400786 -0.609360 0.692482 10 1 0 2.449066 0.425431 0.396927 11 1 0 2.702180 -0.702363 1.728244 12 1 0 3.069925 -1.193140 0.072929 13 8 0 -2.073362 1.943402 -1.135096 14 1 0 -1.977698 2.046302 -2.094720 15 1 0 -1.017283 1.747910 -0.738138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236576 0.000000 3 N 1.341154 2.250937 0.000000 4 H 2.023062 3.134247 0.996735 0.000000 5 C 1.514161 2.413852 2.423333 2.537823 0.000000 6 H 2.138488 3.086848 2.738074 2.628262 1.084680 7 H 2.113958 2.510898 3.303226 3.574185 1.079471 8 H 2.144601 3.135939 2.688522 2.536165 1.083971 9 C 2.460558 2.781836 1.465077 2.128425 3.812698 10 H 2.511770 2.314621 2.063564 2.958183 4.014697 11 H 3.163045 3.519682 2.106133 2.509653 4.409373 12 H 3.167285 3.522881 2.105489 2.512645 4.417111 13 O 3.274621 2.715194 4.611037 5.220942 3.087967 14 H 3.743979 3.131467 5.039571 5.663909 3.605680 15 H 2.396068 1.612340 3.682906 4.414772 2.706288 6 7 8 9 10 6 H 0.000000 7 H 1.770968 0.000000 8 H 1.759949 1.779639 0.000000 9 C 4.129317 4.570140 4.100184 0.000000 10 H 4.453768 4.554449 4.456094 1.077254 0.000000 11 H 4.480952 5.216445 4.777275 1.082723 1.763063 12 H 4.836331 5.203591 4.464892 1.082770 1.763579 13 O 3.730463 2.156757 3.788754 5.465770 5.010358 14 H 4.404317 2.696363 4.098966 5.830280 5.332144 15 H 3.400459 2.111455 3.495948 4.391650 3.879806 11 12 13 14 15 11 H 0.000000 12 H 1.765267 0.000000 13 O 6.164786 6.144153 0.000000 14 H 6.638634 6.377396 0.969855 0.000000 15 H 5.091294 5.100281 1.145032 1.688713 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220663 0.239886 -0.017845 2 8 0 -0.268427 -0.894738 -0.068225 3 7 0 1.546961 0.432178 0.033648 4 1 0 1.900885 1.363265 0.069654 5 6 0 -0.632441 1.490828 -0.011191 6 1 0 -0.434651 2.071705 -0.905614 7 1 0 -1.668468 1.188237 0.007352 8 1 0 -0.395803 2.099921 0.853680 9 6 0 2.503446 -0.677531 0.022041 10 1 0 1.937874 -1.593177 -0.024813 11 1 0 3.153617 -0.611413 -0.841207 12 1 0 3.104869 -0.670608 0.922394 13 8 0 -2.960037 -0.538001 -0.052260 14 1 0 -3.269924 -0.822394 0.821645 15 1 0 -1.879420 -0.907975 -0.132778 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8537879 1.6623216 1.3664548 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7500889579 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001254 -0.000323 -0.000162 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320751. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221401526 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379473 -0.000022877 -0.000404977 2 8 -0.000167809 0.000220698 -0.000055354 3 7 -0.000162611 0.000031631 0.000388862 4 1 0.000060904 0.000043105 -0.000002517 5 6 -0.000095303 0.000083798 0.000262233 6 1 -0.000049801 -0.000033004 -0.000046909 7 1 -0.000010648 -0.000135442 -0.000090931 8 1 -0.000006866 -0.000029674 -0.000078265 9 6 0.000039068 -0.000205243 -0.000083224 10 1 -0.000060478 0.000062285 -0.000019712 11 1 -0.000033360 -0.000015333 0.000018886 12 1 0.000032268 0.000020527 0.000023166 13 8 0.078135426 -0.014497087 0.029844693 14 1 0.000125162 0.000062898 -0.000066681 15 1 -0.078185425 0.014413718 -0.029689271 ------------------------------------------------------------------- Cartesian Forces: Max 0.078185425 RMS 0.017894113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075375086 RMS 0.009922917 Search for a local minimum. Step number 52 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 44 47 46 48 42 49 50 51 52 DE= -8.51D-06 DEPred=-8.90D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.2298D-01 4.3979D-01 Trust test= 9.56D-01 RLast= 1.47D-01 DXMaxT set to 2.23D-01 ITU= 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00052 0.00220 0.00855 0.01013 Eigenvalues --- 0.01730 0.01946 0.03352 0.03866 0.05894 Eigenvalues --- 0.06555 0.07511 0.07898 0.11719 0.15387 Eigenvalues --- 0.15784 0.16306 0.16861 0.17056 0.18117 Eigenvalues --- 0.19089 0.19855 0.23519 0.24053 0.25919 Eigenvalues --- 0.32479 0.35675 0.35831 0.35890 0.36364 Eigenvalues --- 0.36516 0.37323 0.39174 0.45721 0.47645 Eigenvalues --- 0.52739 0.58140 0.911011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 RFO step: Lambda=-2.03967364D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21425 -0.15716 -0.08489 0.02780 Iteration 1 RMS(Cart)= 0.00276100 RMS(Int)= 0.00004116 Iteration 2 RMS(Cart)= 0.00006012 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33679 0.00090 0.00009 0.00000 0.00010 2.33688 R2 2.53441 0.00006 -0.00013 0.00001 -0.00012 2.53430 R3 2.86135 0.00019 0.00018 0.00031 0.00049 2.86184 R4 6.18814 -0.00805 -0.00008 0.00071 0.00061 6.18875 R5 3.04688 0.00887 -0.00074 -0.00122 -0.00194 3.04494 R6 1.88356 -0.00006 -0.00001 -0.00009 -0.00009 1.88346 R7 2.76859 -0.00007 0.00019 -0.00034 -0.00015 2.76845 R8 2.04975 -0.00002 -0.00006 -0.00007 -0.00012 2.04963 R9 2.03991 -0.00005 -0.00004 -0.00011 -0.00015 2.03976 R10 2.04841 0.00007 -0.00001 0.00027 0.00026 2.04867 R11 2.03572 0.00006 0.00002 0.00015 0.00017 2.03589 R12 2.04605 0.00001 0.00000 0.00000 0.00000 2.04605 R13 2.04614 0.00000 0.00002 0.00004 0.00006 2.04620 R14 1.83276 0.00008 0.00010 0.00013 0.00023 1.83299 R15 2.16380 -0.07538 0.00000 0.00000 0.00000 2.16380 A1 2.12264 0.00899 -0.00030 0.00144 0.00120 2.12385 A2 2.13576 -0.00793 0.00008 -0.00033 -0.00026 2.13549 A3 0.92408 -0.01509 -0.00021 -0.00065 -0.00083 0.92325 A4 2.02479 -0.00106 0.00022 -0.00112 -0.00094 2.02385 A5 3.04177 -0.00640 0.00000 0.00179 0.00171 3.04348 A6 1.21220 0.00719 0.00023 0.00023 0.00043 1.21263 A7 1.98707 -0.00958 0.00000 0.00077 0.00076 1.98782 A8 2.07884 0.00001 -0.00019 0.00015 -0.00003 2.07881 A9 2.13734 0.00007 -0.00009 0.00034 0.00024 2.13758 A10 2.06692 -0.00008 0.00028 -0.00047 -0.00019 2.06673 A11 1.91354 0.00011 0.00013 0.00091 0.00104 1.91458 A12 1.88518 0.00012 0.00003 0.00044 0.00047 1.88565 A13 1.92275 -0.00006 -0.00002 -0.00055 -0.00057 1.92218 A14 1.91696 -0.00004 -0.00007 0.00021 0.00014 1.91710 A15 1.89357 -0.00003 -0.00004 -0.00015 -0.00019 1.89337 A16 1.93192 -0.00010 -0.00002 -0.00085 -0.00086 1.93106 A17 1.87695 -0.00010 0.00022 -0.00080 -0.00059 1.87637 A18 1.93061 -0.00006 0.00018 -0.00074 -0.00056 1.93005 A19 1.92965 0.00010 -0.00010 0.00107 0.00097 1.93061 A20 1.90974 0.00004 -0.00010 0.00024 0.00014 1.90988 A21 1.91051 0.00002 -0.00005 0.00008 0.00003 1.91054 A22 1.90608 0.00000 -0.00014 0.00014 0.00000 1.90608 A23 1.95039 -0.00009 -0.00027 -0.00029 -0.00056 1.94983 D1 -3.13583 -0.00253 0.00193 0.00249 0.00440 -3.13143 D2 0.00515 -0.00103 0.00218 0.00187 0.00405 0.00920 D3 0.04340 0.00013 0.00029 -0.00151 -0.00120 0.04220 D4 3.13735 0.00097 -0.00040 -0.00004 -0.00043 3.13692 D5 0.00962 0.00095 0.00004 -0.00205 -0.00200 0.00762 D6 -0.00366 -0.00044 -0.00064 0.00055 -0.00010 -0.00376 D7 -3.13139 -0.00045 -0.00020 -0.00147 -0.00167 -3.13307 D8 -2.83979 -0.00054 -0.01453 -0.02812 -0.04266 -2.88245 D9 0.31566 -0.00056 -0.01409 -0.03014 -0.04423 0.27143 D10 -2.02634 -0.00031 -0.00238 -0.00193 -0.00431 -2.03065 D11 0.06210 -0.00023 -0.00238 -0.00088 -0.00326 0.05884 D12 2.17416 -0.00031 -0.00240 -0.00197 -0.00437 2.16979 D13 1.11466 0.00111 -0.00214 -0.00252 -0.00464 1.11002 D14 -3.08007 0.00119 -0.00214 -0.00147 -0.00359 -3.08366 D15 -0.96802 0.00111 -0.00216 -0.00256 -0.00470 -0.97271 D16 -2.05894 -0.00084 -0.00076 0.00097 0.00019 -2.05875 D17 0.02951 -0.00076 -0.00076 0.00202 0.00124 0.03074 D18 2.14156 -0.00084 -0.00077 0.00093 0.00013 2.14169 D19 1.38704 0.00043 0.00033 0.00063 0.00097 1.38801 D20 1.05974 0.00006 0.01539 0.03094 0.04634 1.10608 D21 -1.78905 -0.00069 0.00204 0.00368 0.00570 -1.78335 D22 -0.00744 0.00003 -0.00162 0.00870 0.00708 -0.00037 D23 2.07714 -0.00001 -0.00151 0.00808 0.00657 2.08371 D24 -2.09240 0.00001 -0.00164 0.00848 0.00684 -2.08556 D25 -3.13526 0.00001 -0.00118 0.00669 0.00551 -3.12975 D26 -1.05068 -0.00003 -0.00107 0.00607 0.00500 -1.04568 D27 1.06296 -0.00001 -0.00120 0.00647 0.00528 1.06824 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.009596 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy=-4.584533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050297 -0.239687 0.067179 2 8 0 0.281488 0.936854 -0.235385 3 7 0 1.015791 -1.053817 0.518338 4 1 0 0.785689 -1.994306 0.754801 5 6 0 -1.331476 -0.849099 -0.045914 6 1 0 -1.686980 -1.134156 0.938338 7 1 0 -1.989822 -0.107824 -0.472743 8 1 0 -1.298548 -1.735357 -0.669417 9 6 0 2.400966 -0.609999 0.693087 10 1 0 2.448980 0.425513 0.399687 11 1 0 2.703537 -0.705408 1.728284 12 1 0 3.069274 -1.192543 0.071421 13 8 0 -2.073553 1.945568 -1.132479 14 1 0 -1.981749 2.045409 -2.092927 15 1 0 -1.015888 1.747766 -0.740924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236626 0.000000 3 N 1.341093 2.251682 0.000000 4 H 2.022947 3.134707 0.996685 0.000000 5 C 1.514420 2.413955 2.422799 2.536737 0.000000 6 H 2.139421 3.088944 2.736389 2.624431 1.084616 7 H 2.114472 2.511283 3.303159 3.573394 1.079394 8 H 2.144524 3.134582 2.689131 2.537616 1.084110 9 C 2.460597 2.783344 1.464999 2.128200 3.812403 10 H 2.511321 2.315774 2.063135 2.957730 4.014355 11 H 3.164783 3.524109 2.105670 2.507402 4.410188 12 H 3.165782 3.521394 2.106127 2.514874 4.415691 13 O 3.274944 2.714498 4.611459 5.221083 3.088926 14 H 3.743919 3.130750 5.040749 5.664589 3.604344 15 H 2.395778 1.611313 3.682706 4.414293 2.706722 6 7 8 9 10 6 H 0.000000 7 H 1.770938 0.000000 8 H 1.759886 1.779158 0.000000 9 C 4.128703 4.570598 4.099909 0.000000 10 H 4.452963 4.555058 4.456042 1.077345 0.000000 11 H 4.481571 5.218165 4.777703 1.082722 1.763222 12 H 4.834967 5.202614 4.463335 1.082802 1.763697 13 O 3.731276 2.158397 3.790022 5.466711 5.011129 14 H 4.402851 2.694712 4.097235 5.832774 5.335593 15 H 3.402318 2.112743 3.495305 4.392076 3.880033 11 12 13 14 15 11 H 0.000000 12 H 1.765293 0.000000 13 O 6.167027 6.143760 0.000000 14 H 6.642330 6.378211 0.969978 0.000000 15 H 5.094033 5.098418 1.145032 1.688014 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220778 0.239183 -0.016473 2 8 0 -0.269540 -0.895101 -0.063728 3 7 0 1.547103 0.431888 0.031043 4 1 0 1.900844 1.363096 0.064218 5 6 0 -0.631587 1.490941 -0.009829 6 1 0 -0.433173 2.073072 -0.903220 7 1 0 -1.667900 1.189587 0.008441 8 1 0 -0.395048 2.098866 0.856064 9 6 0 2.503981 -0.677394 0.021039 10 1 0 1.938304 -1.592946 -0.028414 11 1 0 3.155999 -0.609914 -0.840706 12 1 0 3.103489 -0.671902 0.922716 13 8 0 -2.960413 -0.537839 -0.055503 14 1 0 -3.272209 -0.817968 0.819235 15 1 0 -1.879430 -0.907963 -0.130216 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8553218 1.6618986 1.3661301 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7370127100 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000029 0.000100 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221406171 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065344 -0.000060794 -0.000288234 2 8 0.000105895 -0.000040938 -0.000022698 3 7 0.000005351 0.000118306 0.000241911 4 1 0.000016206 0.000003010 -0.000018859 5 6 -0.000094630 -0.000018280 0.000042783 6 1 0.000009639 0.000006370 -0.000004446 7 1 0.000003665 -0.000004676 -0.000016523 8 1 0.000014711 0.000001184 -0.000023293 9 6 0.000011728 -0.000013757 0.000012433 10 1 0.000017448 0.000023502 -0.000001150 11 1 0.000000876 0.000005326 -0.000002484 12 1 -0.000035457 0.000004646 0.000003564 13 8 0.078326452 -0.014712084 0.029188219 14 1 0.000009964 0.000094758 -0.000006548 15 1 -0.078326504 0.014593426 -0.029104676 ------------------------------------------------------------------- Cartesian Forces: Max 0.078326504 RMS 0.017887751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075349739 RMS 0.009914925 Search for a local minimum. Step number 53 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 47 46 48 42 49 50 51 52 53 DE= -4.65D-06 DEPred=-4.58D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 3.7500D-01 2.3899D-01 Trust test= 1.01D+00 RLast= 7.97D-02 DXMaxT set to 2.39D-01 ITU= 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00051 0.00217 0.00854 0.01019 Eigenvalues --- 0.01725 0.01961 0.03266 0.03960 0.05883 Eigenvalues --- 0.06529 0.07501 0.07903 0.13427 0.15398 Eigenvalues --- 0.16128 0.16382 0.16979 0.17183 0.18110 Eigenvalues --- 0.19107 0.21053 0.23628 0.23974 0.25729 Eigenvalues --- 0.33753 0.35691 0.35838 0.35896 0.36415 Eigenvalues --- 0.36572 0.37259 0.39591 0.45449 0.47732 Eigenvalues --- 0.53347 0.57813 0.907581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.02410283D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34550 0.12966 -0.24753 -0.16383 -0.06379 Iteration 1 RMS(Cart)= 0.00374032 RMS(Int)= 0.00008933 Iteration 2 RMS(Cart)= 0.00004518 RMS(Int)= 0.00004464 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004464 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33688 0.00067 0.00006 -0.00016 -0.00010 2.33679 R2 2.53430 0.00001 -0.00016 0.00028 0.00012 2.53442 R3 2.86184 0.00007 -0.00029 -0.00006 -0.00035 2.86149 R4 6.18875 -0.00798 0.00089 0.00014 0.00100 6.18974 R5 3.04494 0.00887 -0.00174 -0.00003 -0.00173 3.04321 R6 1.88346 -0.00001 0.00002 -0.00001 0.00001 1.88347 R7 2.76845 0.00000 0.00014 -0.00036 -0.00022 2.76822 R8 2.04963 -0.00001 -0.00007 0.00004 -0.00003 2.04960 R9 2.03976 0.00000 0.00000 0.00009 0.00009 2.03985 R10 2.04867 0.00001 0.00004 0.00001 0.00005 2.04872 R11 2.03589 0.00002 -0.00004 0.00002 -0.00002 2.03587 R12 2.04605 0.00000 -0.00002 0.00001 -0.00001 2.04604 R13 2.04620 -0.00003 0.00010 -0.00014 -0.00004 2.04616 R14 1.83299 0.00002 0.00001 -0.00003 -0.00003 1.83297 R15 2.16380 -0.07535 0.00000 0.00000 0.00000 2.16380 A1 2.12385 0.00846 0.00000 -0.00119 -0.00103 2.12282 A2 2.13549 -0.00785 -0.00016 0.00011 -0.00009 2.13540 A3 0.92325 -0.01510 -0.00100 -0.00011 -0.00105 0.92221 A4 2.02385 -0.00061 0.00016 0.00107 0.00112 2.02497 A5 3.04348 -0.00688 0.00054 -0.00085 -0.00058 3.04289 A6 1.21263 0.00728 0.00067 0.00019 0.00081 1.21344 A7 1.98782 -0.00968 0.00082 0.00039 0.00117 1.98899 A8 2.07881 0.00001 -0.00024 0.00051 0.00026 2.07907 A9 2.13758 0.00000 -0.00009 0.00003 -0.00006 2.13752 A10 2.06673 -0.00001 0.00033 -0.00053 -0.00019 2.06654 A11 1.91458 0.00000 0.00052 -0.00019 0.00033 1.91491 A12 1.88565 0.00000 -0.00011 -0.00032 -0.00043 1.88522 A13 1.92218 -0.00003 -0.00016 -0.00016 -0.00032 1.92186 A14 1.91710 0.00001 0.00012 0.00026 0.00039 1.91748 A15 1.89337 0.00002 -0.00020 0.00034 0.00013 1.89351 A16 1.93106 0.00000 -0.00015 0.00007 -0.00009 1.93097 A17 1.87637 0.00003 0.00009 -0.00015 -0.00006 1.87631 A18 1.93005 0.00001 -0.00005 -0.00011 -0.00016 1.92990 A19 1.93061 -0.00004 0.00023 -0.00034 -0.00012 1.93050 A20 1.90988 -0.00001 0.00006 0.00005 0.00011 1.90999 A21 1.91054 0.00000 -0.00013 0.00020 0.00007 1.91061 A22 1.90608 0.00001 -0.00020 0.00035 0.00015 1.90623 A23 1.94983 0.00010 -0.00079 0.00127 0.00049 1.95031 D1 -3.13143 -0.00221 0.00597 0.00077 0.00677 -3.12466 D2 0.00920 -0.00088 0.00635 0.00001 0.00637 0.01556 D3 0.04220 0.00023 0.00050 -0.00101 -0.00055 0.04165 D4 3.13692 0.00087 -0.00053 0.00139 0.00085 3.13777 D5 0.00762 0.00087 -0.00037 0.00059 0.00021 0.00782 D6 -0.00376 -0.00038 -0.00088 0.00210 0.00122 -0.00254 D7 -3.13307 -0.00039 -0.00073 0.00131 0.00058 -3.13248 D8 -2.88245 -0.00047 -0.04576 -0.01597 -0.06172 -2.94417 D9 0.27143 -0.00047 -0.04560 -0.01676 -0.06236 0.20907 D10 -2.03065 -0.00024 -0.00747 -0.00083 -0.00830 -2.03895 D11 0.05884 -0.00023 -0.00709 -0.00081 -0.00790 0.05095 D12 2.16979 -0.00025 -0.00745 -0.00102 -0.00847 2.16133 D13 1.11002 0.00103 -0.00712 -0.00154 -0.00868 1.10135 D14 -3.08366 0.00104 -0.00674 -0.00152 -0.00828 -3.09194 D15 -0.97271 0.00102 -0.00709 -0.00174 -0.00885 -0.98156 D16 -2.05875 -0.00079 -0.00245 0.00005 -0.00238 -2.06114 D17 0.03074 -0.00078 -0.00207 0.00007 -0.00199 0.02876 D18 2.14169 -0.00079 -0.00242 -0.00015 -0.00255 2.13914 D19 1.38801 0.00043 0.00014 -0.00019 -0.00007 1.38794 D20 1.10608 0.00007 0.04844 0.01818 0.06663 1.17271 D21 -1.78335 -0.00063 0.00542 0.00074 0.00617 -1.77717 D22 -0.00037 0.00000 0.00368 -0.00170 0.00198 0.00161 D23 2.08371 0.00001 0.00378 -0.00180 0.00199 2.08570 D24 -2.08556 0.00000 0.00365 -0.00165 0.00199 -2.08357 D25 -3.12975 -0.00001 0.00384 -0.00250 0.00134 -3.12841 D26 -1.04568 0.00000 0.00394 -0.00259 0.00135 -1.04433 D27 1.06824 0.00000 0.00380 -0.00245 0.00136 1.06959 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.013602 0.001800 NO RMS Displacement 0.003754 0.001200 NO Predicted change in Energy=-3.922155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050568 -0.241711 0.064568 2 8 0 0.283221 0.933298 -0.242583 3 7 0 1.015758 -1.053937 0.519977 4 1 0 0.785857 -1.993654 0.759712 5 6 0 -1.331676 -0.849881 -0.046997 6 1 0 -1.685023 -1.138350 0.937021 7 1 0 -1.990322 -0.106533 -0.469858 8 1 0 -1.300588 -1.733819 -0.673929 9 6 0 2.400624 -0.609275 0.694025 10 1 0 2.448294 0.425558 0.398229 11 1 0 2.702819 -0.702249 1.729549 12 1 0 3.069172 -1.193072 0.073835 13 8 0 -2.072120 1.948891 -1.128819 14 1 0 -1.985656 2.046356 -2.089993 15 1 0 -1.012923 1.747291 -0.743389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236574 0.000000 3 N 1.341157 2.251047 0.000000 4 H 2.023160 3.134371 0.996691 0.000000 5 C 1.514237 2.413684 2.423539 2.538294 0.000000 6 H 2.139488 3.091468 2.734093 2.620730 1.084601 7 H 2.114028 2.510358 3.303614 3.574945 1.079441 8 H 2.144151 3.131776 2.693160 2.544817 1.084138 9 C 2.460505 2.782115 1.464880 2.127979 3.812751 10 H 2.511109 2.314299 2.062981 2.957525 4.014118 11 H 3.165232 3.524027 2.105451 2.506602 4.410789 12 H 3.164988 3.518962 2.105923 2.514933 4.415863 13 O 3.275472 2.713757 4.611995 5.222858 3.090586 14 H 3.744808 3.130435 5.043039 5.667784 3.604124 15 H 2.395817 1.610398 3.682190 4.414701 2.707742 6 7 8 9 10 6 H 0.000000 7 H 1.771204 0.000000 8 H 1.759981 1.779167 0.000000 9 C 4.126921 4.570315 4.103032 0.000000 10 H 4.452012 4.553899 4.457190 1.077334 0.000000 11 H 4.480116 5.217071 4.782061 1.082716 1.763277 12 H 4.832231 5.203330 4.466135 1.082779 1.763713 13 O 3.734782 2.160021 3.790058 5.465567 5.008649 14 H 4.404037 2.694399 4.094420 5.834602 5.336491 15 H 3.406232 2.113478 3.493666 4.389974 3.876892 11 12 13 14 15 11 H 0.000000 12 H 1.765364 0.000000 13 O 6.164321 6.144200 0.000000 14 H 6.642704 6.381796 0.969964 0.000000 15 H 5.091405 5.096773 1.145032 1.687895 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220912 0.240296 -0.013982 2 8 0 -0.269623 -0.894019 -0.056647 3 7 0 1.547658 0.431652 0.028798 4 1 0 1.902761 1.362445 0.059119 5 6 0 -0.631326 1.491925 -0.008516 6 1 0 -0.429502 2.075918 -0.899908 7 1 0 -1.667624 1.190122 0.005400 8 1 0 -0.398165 2.097952 0.859656 9 6 0 2.503129 -0.678681 0.018425 10 1 0 1.936240 -1.593577 -0.029000 11 1 0 3.153663 -0.612818 -0.844559 12 1 0 3.104110 -0.672769 0.919091 13 8 0 -2.960096 -0.539306 -0.060086 14 1 0 -3.275252 -0.814889 0.814878 15 1 0 -1.878375 -0.908590 -0.127961 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8510661 1.6623012 1.3661009 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7441040353 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000034 0.000078 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221409875 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223848 0.000044249 -0.000132895 2 8 0.000052713 0.000130487 -0.000110204 3 7 -0.000247007 -0.000070780 0.000196670 4 1 -0.000018051 0.000005864 -0.000010259 5 6 -0.000088088 -0.000030381 0.000061741 6 1 0.000007230 -0.000002749 -0.000033738 7 1 0.000003737 -0.000039653 -0.000020280 8 1 -0.000004091 -0.000009676 -0.000024333 9 6 0.000041317 0.000009601 0.000000521 10 1 0.000038429 0.000016735 0.000000301 11 1 0.000013756 0.000001578 -0.000007688 12 1 0.000007105 0.000009337 0.000006731 13 8 0.078405010 -0.015032413 0.028705781 14 1 -0.000007463 0.000108099 -0.000031155 15 1 -0.078428445 0.014859704 -0.028601192 ------------------------------------------------------------------- Cartesian Forces: Max 0.078428445 RMS 0.017880741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075433425 RMS 0.009920274 Search for a local minimum. Step number 54 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 47 46 48 42 49 50 51 52 53 54 DE= -3.70D-06 DEPred=-3.92D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.0194D-01 3.3853D-01 Trust test= 9.44D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00049 0.00217 0.00841 0.01020 Eigenvalues --- 0.01639 0.01966 0.02926 0.03724 0.05875 Eigenvalues --- 0.06568 0.07499 0.07907 0.12192 0.15375 Eigenvalues --- 0.16065 0.16360 0.16761 0.16986 0.18142 Eigenvalues --- 0.18955 0.19254 0.23680 0.23888 0.25507 Eigenvalues --- 0.33588 0.35709 0.35846 0.35905 0.36408 Eigenvalues --- 0.36535 0.37278 0.40122 0.45403 0.47775 Eigenvalues --- 0.54280 0.57616 0.914861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.02990184D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16529 0.24827 -0.19414 -0.15143 -0.06799 Iteration 1 RMS(Cart)= 0.00249016 RMS(Int)= 0.00004956 Iteration 2 RMS(Cart)= 0.00003328 RMS(Int)= 0.00004481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004481 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33679 0.00083 0.00006 0.00009 0.00015 2.33694 R2 2.53442 -0.00004 -0.00014 0.00002 -0.00012 2.53430 R3 2.86149 0.00011 0.00017 0.00017 0.00033 2.86183 R4 6.18974 -0.00788 0.00039 -0.00045 -0.00010 6.18964 R5 3.04321 0.00876 -0.00177 0.00203 0.00030 3.04352 R6 1.88347 0.00000 -0.00004 0.00005 0.00001 1.88349 R7 2.76822 0.00011 0.00005 0.00014 0.00019 2.76841 R8 2.04960 -0.00003 -0.00009 -0.00002 -0.00011 2.04949 R9 2.03985 -0.00002 -0.00005 -0.00002 -0.00007 2.03978 R10 2.04872 0.00002 0.00009 0.00003 0.00012 2.04884 R11 2.03587 0.00002 0.00006 0.00000 0.00006 2.03592 R12 2.04604 0.00000 0.00000 -0.00001 -0.00001 2.04603 R13 2.04616 0.00000 0.00004 -0.00006 -0.00002 2.04614 R14 1.83297 0.00004 0.00014 -0.00004 0.00010 1.83306 R15 2.16380 -0.07543 0.00000 0.00000 0.00000 2.16380 A1 2.12282 0.00835 0.00010 0.00000 0.00027 2.12308 A2 2.13540 -0.00780 -0.00009 0.00025 0.00011 2.13551 A3 0.92221 -0.01519 -0.00074 0.00099 0.00030 0.92251 A4 2.02497 -0.00055 -0.00001 -0.00025 -0.00038 2.02459 A5 3.04289 -0.00698 0.00064 0.00091 0.00129 3.04419 A6 1.21344 0.00741 0.00052 -0.00073 -0.00028 1.21316 A7 1.98899 -0.00961 0.00057 -0.00102 -0.00050 1.98849 A8 2.07907 -0.00004 -0.00013 0.00000 -0.00013 2.07894 A9 2.13752 0.00003 -0.00001 0.00009 0.00008 2.13760 A10 2.06654 0.00000 0.00014 -0.00009 0.00005 2.06659 A11 1.91491 0.00001 0.00059 -0.00027 0.00032 1.91523 A12 1.88522 0.00003 0.00009 -0.00004 0.00005 1.88527 A13 1.92186 -0.00001 -0.00030 -0.00013 -0.00043 1.92144 A14 1.91748 0.00000 0.00007 0.00032 0.00039 1.91787 A15 1.89351 0.00000 -0.00011 0.00014 0.00003 1.89354 A16 1.93097 -0.00003 -0.00033 -0.00003 -0.00036 1.93061 A17 1.87631 0.00005 -0.00006 0.00024 0.00018 1.87649 A18 1.92990 0.00001 -0.00006 0.00004 -0.00002 1.92987 A19 1.93050 0.00000 0.00024 -0.00018 0.00006 1.93056 A20 1.90999 -0.00002 -0.00002 -0.00003 -0.00005 1.90995 A21 1.91061 -0.00003 0.00000 -0.00013 -0.00013 1.91048 A22 1.90623 -0.00002 -0.00010 0.00006 -0.00004 1.90619 A23 1.95031 0.00014 -0.00045 0.00139 0.00094 1.95126 D1 -3.12466 -0.00189 0.00485 -0.00058 0.00423 -3.12043 D2 0.01556 -0.00079 0.00497 -0.00062 0.00435 0.01991 D3 0.04165 0.00000 -0.00027 -0.00026 -0.00050 0.04115 D4 3.13777 0.00070 -0.00040 0.00043 0.00005 3.13782 D5 0.00782 0.00069 -0.00060 0.00001 -0.00057 0.00725 D6 -0.00254 -0.00033 -0.00051 0.00046 -0.00006 -0.00259 D7 -3.13248 -0.00033 -0.00071 0.00004 -0.00068 -3.13316 D8 -2.94417 -0.00037 -0.04181 0.00517 -0.03665 -2.98081 D9 0.20907 -0.00038 -0.04201 0.00475 -0.03727 0.17180 D10 -2.03895 -0.00024 -0.00567 0.00035 -0.00531 -2.04426 D11 0.05095 -0.00021 -0.00519 0.00057 -0.00462 0.04632 D12 2.16133 -0.00023 -0.00571 0.00043 -0.00529 2.15604 D13 1.10135 0.00081 -0.00556 0.00032 -0.00521 1.09614 D14 -3.09194 0.00084 -0.00508 0.00053 -0.00452 -3.09646 D15 -0.98156 0.00082 -0.00560 0.00039 -0.00518 -0.98674 D16 -2.06114 -0.00060 -0.00118 0.00002 -0.00120 -2.06234 D17 0.02876 -0.00058 -0.00071 0.00023 -0.00051 0.02825 D18 2.13914 -0.00059 -0.00123 0.00009 -0.00117 2.13797 D19 1.38794 0.00030 0.00050 -0.00141 -0.00090 1.38705 D20 1.17271 0.00006 0.04480 -0.00633 0.03848 1.21119 D21 -1.77717 -0.00047 0.00523 -0.00174 0.00347 -1.77370 D22 0.00161 0.00000 0.00092 0.00056 0.00148 0.00309 D23 2.08570 0.00001 0.00082 0.00069 0.00151 2.08721 D24 -2.08357 0.00000 0.00081 0.00067 0.00149 -2.08208 D25 -3.12841 0.00000 0.00072 0.00014 0.00086 -3.12756 D26 -1.04433 0.00000 0.00062 0.00028 0.00090 -1.04343 D27 1.06959 -0.00001 0.00061 0.00026 0.00087 1.07046 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008429 0.001800 NO RMS Displacement 0.002506 0.001200 NO Predicted change in Energy=-2.729421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051342 -0.241687 0.063056 2 8 0 0.284842 0.932464 -0.247043 3 7 0 1.015486 -1.053417 0.521374 4 1 0 0.784559 -1.992334 0.763275 5 6 0 -1.331193 -0.849716 -0.048067 6 1 0 -1.683552 -1.140415 0.935585 7 1 0 -1.990260 -0.105764 -0.469113 8 1 0 -1.300431 -1.732304 -0.677021 9 6 0 2.400811 -0.609623 0.694840 10 1 0 2.449574 0.424728 0.397432 11 1 0 2.702829 -0.701249 1.730532 12 1 0 3.068960 -1.194923 0.075658 13 8 0 -2.072774 1.949681 -1.126228 14 1 0 -1.989953 2.046489 -2.087841 15 1 0 -1.012234 1.746984 -0.745091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236654 0.000000 3 N 1.341095 2.251229 0.000000 4 H 2.023038 3.134471 0.996699 0.000000 5 C 1.514414 2.413986 2.423357 2.537767 0.000000 6 H 2.139831 3.093543 2.732022 2.616683 1.084543 7 H 2.114194 2.510641 3.303577 3.574570 1.079404 8 H 2.144048 3.130329 2.694533 2.547402 1.084201 9 C 2.460597 2.782535 1.464982 2.128109 3.812796 10 H 2.511461 2.314997 2.063222 2.957754 4.014583 11 H 3.165764 3.525122 2.105520 2.506441 4.411212 12 H 3.164623 3.518697 2.106050 2.515387 4.415408 13 O 3.275417 2.714047 4.612000 5.222458 3.090145 14 H 3.745530 3.131179 5.044808 5.669116 3.603144 15 H 2.395643 1.610559 3.682095 4.414310 2.707476 6 7 8 9 10 6 H 0.000000 7 H 1.771370 0.000000 8 H 1.760004 1.778967 0.000000 9 C 4.125739 4.570576 4.103853 0.000000 10 H 4.452192 4.554607 4.457553 1.077363 0.000000 11 H 4.479413 5.217099 4.783877 1.082713 1.763269 12 H 4.829992 5.203725 4.466194 1.082768 1.763645 13 O 3.735139 2.159505 3.788841 5.466196 5.009856 14 H 4.403561 2.693042 4.092082 5.837556 5.340046 15 H 3.407699 2.113142 3.491867 4.390430 3.877865 11 12 13 14 15 11 H 0.000000 12 H 1.765326 0.000000 13 O 6.164000 6.145771 0.000000 14 H 6.644715 6.385929 0.970016 0.000000 15 H 5.091586 5.097508 1.145032 1.687784 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220899 0.239832 -0.012705 2 8 0 -0.269550 -0.894719 -0.052317 3 7 0 1.547586 0.431846 0.026898 4 1 0 1.902218 1.362901 0.054851 5 6 0 -0.631520 1.491553 -0.007472 6 1 0 -0.428061 2.076895 -0.897535 7 1 0 -1.667801 1.189742 0.004548 8 1 0 -0.399907 2.096224 0.862138 9 6 0 2.503671 -0.678099 0.017164 10 1 0 1.937346 -1.593471 -0.028468 11 1 0 3.153376 -0.613059 -0.846502 12 1 0 3.105509 -0.670708 0.917233 13 8 0 -2.960169 -0.539042 -0.062929 14 1 0 -3.277982 -0.812263 0.811872 15 1 0 -1.878343 -0.908805 -0.126376 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8536851 1.6619943 1.3659195 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7347870879 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000020 -0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221412653 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107517 0.000113024 -0.000128610 2 8 0.000027865 -0.000015631 -0.000091206 3 7 -0.000118401 -0.000034368 0.000179876 4 1 0.000001800 0.000009810 -0.000010190 5 6 -0.000014977 -0.000015838 -0.000003302 6 1 0.000001526 0.000003038 -0.000018719 7 1 -0.000015463 -0.000014441 0.000006679 8 1 0.000002049 -0.000001943 -0.000003026 9 6 0.000009026 0.000014796 0.000007909 10 1 0.000004888 -0.000000967 0.000001585 11 1 0.000001649 -0.000002166 -0.000007353 12 1 0.000005020 -0.000005097 -0.000001594 13 8 0.078541548 -0.015120023 0.028301355 14 1 -0.000031836 0.000113359 0.000007441 15 1 -0.078522211 0.014956446 -0.028240845 ------------------------------------------------------------------- Cartesian Forces: Max 0.078541548 RMS 0.017879503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075473416 RMS 0.009922378 Search for a local minimum. Step number 55 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 47 46 48 42 49 50 51 52 53 54 55 DE= -2.78D-06 DEPred=-2.73D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 5.6934D-01 1.9971D-01 Trust test= 1.02D+00 RLast= 6.66D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00049 0.00217 0.00831 0.01019 Eigenvalues --- 0.01603 0.01951 0.02798 0.03611 0.05884 Eigenvalues --- 0.06552 0.07496 0.07910 0.12351 0.15333 Eigenvalues --- 0.15998 0.16317 0.16766 0.16970 0.18153 Eigenvalues --- 0.18882 0.19681 0.23497 0.23759 0.25369 Eigenvalues --- 0.34497 0.35746 0.35858 0.35928 0.36395 Eigenvalues --- 0.36656 0.37281 0.39832 0.45315 0.47875 Eigenvalues --- 0.54540 0.57656 0.912061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.02739215D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50796 -0.05898 -0.48314 0.08489 -0.05073 Iteration 1 RMS(Cart)= 0.00337614 RMS(Int)= 0.00003608 Iteration 2 RMS(Cart)= 0.00002632 RMS(Int)= 0.00003471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003471 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33694 0.00068 0.00002 -0.00001 0.00002 2.33695 R2 2.53430 0.00000 -0.00004 0.00001 -0.00003 2.53427 R3 2.86183 0.00004 0.00004 -0.00013 -0.00009 2.86174 R4 6.18964 -0.00784 0.00021 -0.00023 -0.00005 6.18960 R5 3.04352 0.00871 -0.00078 -0.00032 -0.00106 3.04245 R6 1.88349 -0.00001 0.00001 0.00000 0.00001 1.88350 R7 2.76841 0.00002 0.00004 -0.00002 0.00002 2.76844 R8 2.04949 -0.00002 -0.00007 -0.00002 -0.00010 2.04939 R9 2.03978 0.00000 0.00001 -0.00002 -0.00001 2.03977 R10 2.04884 0.00000 0.00006 0.00001 0.00007 2.04892 R11 2.03592 0.00000 0.00001 -0.00004 -0.00003 2.03589 R12 2.04603 -0.00001 0.00000 0.00000 0.00000 2.04603 R13 2.04614 0.00001 -0.00003 0.00006 0.00002 2.04616 R14 1.83306 0.00000 0.00005 -0.00008 -0.00003 1.83303 R15 2.16380 -0.07547 0.00000 0.00000 0.00000 2.16380 A1 2.12308 0.00814 -0.00039 -0.00002 -0.00028 2.12280 A2 2.13551 -0.00777 0.00005 0.00007 0.00007 2.13559 A3 0.92251 -0.01525 -0.00029 -0.00005 -0.00029 0.92222 A4 2.02459 -0.00037 0.00035 -0.00005 0.00021 2.02480 A5 3.04419 -0.00721 0.00039 -0.00004 0.00014 3.04433 A6 1.21316 0.00749 0.00022 0.00011 0.00029 1.21345 A7 1.98849 -0.00954 0.00019 -0.00011 0.00004 1.98853 A8 2.07894 -0.00001 0.00001 -0.00001 -0.00001 2.07894 A9 2.13760 0.00001 -0.00003 0.00002 -0.00001 2.13760 A10 2.06659 0.00000 0.00002 -0.00001 0.00002 2.06660 A11 1.91523 0.00000 0.00030 0.00008 0.00037 1.91560 A12 1.88527 0.00003 -0.00017 0.00025 0.00008 1.88535 A13 1.92144 -0.00001 -0.00035 -0.00002 -0.00037 1.92106 A14 1.91787 -0.00002 0.00032 -0.00003 0.00029 1.91816 A15 1.89354 0.00000 0.00007 -0.00017 -0.00010 1.89344 A16 1.93061 -0.00001 -0.00016 -0.00011 -0.00027 1.93034 A17 1.87649 0.00001 0.00015 -0.00015 0.00000 1.87649 A18 1.92987 0.00000 0.00006 -0.00007 -0.00001 1.92986 A19 1.93056 0.00000 -0.00016 0.00017 0.00002 1.93058 A20 1.90995 0.00000 -0.00006 0.00007 0.00001 1.90996 A21 1.91048 0.00000 -0.00001 0.00001 0.00000 1.91048 A22 1.90619 0.00000 0.00001 -0.00002 -0.00002 1.90617 A23 1.95126 0.00018 0.00063 0.00088 0.00150 1.95276 D1 -3.12043 -0.00169 0.00536 0.00058 0.00593 -3.11450 D2 0.01991 -0.00074 0.00543 0.00070 0.00612 0.02603 D3 0.04115 -0.00010 -0.00043 0.00037 -0.00006 0.04109 D4 3.13782 0.00061 0.00026 -0.00021 0.00006 3.13788 D5 0.00725 0.00060 0.00004 -0.00009 -0.00005 0.00720 D6 -0.00259 -0.00028 0.00020 -0.00032 -0.00012 -0.00272 D7 -3.13316 -0.00029 -0.00002 -0.00020 -0.00023 -3.13339 D8 -2.98081 -0.00032 -0.04734 -0.00203 -0.04937 -3.03019 D9 0.17180 -0.00032 -0.04757 -0.00190 -0.04947 0.12233 D10 -2.04426 -0.00021 -0.00676 -0.00048 -0.00724 -2.05150 D11 0.04632 -0.00021 -0.00631 -0.00031 -0.00662 0.03970 D12 2.15604 -0.00020 -0.00682 -0.00030 -0.00712 2.14893 D13 1.09614 0.00070 -0.00670 -0.00036 -0.00706 1.08909 D14 -3.09646 0.00070 -0.00625 -0.00020 -0.00644 -3.10290 D15 -0.98674 0.00070 -0.00676 -0.00019 -0.00694 -0.99368 D16 -2.06234 -0.00050 -0.00177 -0.00020 -0.00197 -2.06431 D17 0.02825 -0.00050 -0.00131 -0.00004 -0.00136 0.02689 D18 2.13797 -0.00049 -0.00182 -0.00002 -0.00186 2.13611 D19 1.38705 0.00023 -0.00051 -0.00199 -0.00250 1.38454 D20 1.21119 0.00005 0.05037 -0.00006 0.05031 1.26150 D21 -1.77370 -0.00039 0.00478 -0.00170 0.00307 -1.77063 D22 0.00309 0.00000 -0.00122 0.00099 -0.00024 0.00285 D23 2.08721 0.00000 -0.00116 0.00093 -0.00023 2.08698 D24 -2.08208 0.00000 -0.00122 0.00097 -0.00024 -2.08232 D25 -3.12756 0.00000 -0.00145 0.00111 -0.00034 -3.12789 D26 -1.04343 0.00000 -0.00139 0.00106 -0.00033 -1.04376 D27 1.07046 0.00000 -0.00144 0.00110 -0.00035 1.07012 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011232 0.001800 NO RMS Displacement 0.003379 0.001200 NO Predicted change in Energy=-2.844297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051839 -0.242628 0.060969 2 8 0 0.286431 0.930288 -0.252987 3 7 0 1.015284 -1.053184 0.522776 4 1 0 0.783760 -1.991161 0.767755 5 6 0 -1.330921 -0.850183 -0.049309 6 1 0 -1.681687 -1.144040 0.933919 7 1 0 -1.990684 -0.105135 -0.467304 8 1 0 -1.301058 -1.730857 -0.681052 9 6 0 2.400716 -0.609426 0.695583 10 1 0 2.450212 0.423762 0.394335 11 1 0 2.701929 -0.697324 1.731831 12 1 0 3.069045 -1.197380 0.079094 13 8 0 -2.072490 1.951398 -1.122955 14 1 0 -1.993618 2.048472 -2.084855 15 1 0 -1.010754 1.746311 -0.746452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236662 0.000000 3 N 1.341079 2.251044 0.000000 4 H 2.023023 3.134345 0.996704 0.000000 5 C 1.514369 2.414000 2.423463 2.537971 0.000000 6 H 2.140023 3.095977 2.729642 2.612212 1.084492 7 H 2.114208 2.510635 3.303770 3.574913 1.079400 8 H 2.143771 3.128108 2.697014 2.552110 1.084241 9 C 2.460589 2.782212 1.464993 2.128133 3.812866 10 H 2.511454 2.314636 2.063222 2.957763 4.014564 11 H 3.165675 3.524663 2.105521 2.506557 4.411315 12 H 3.164714 3.518550 2.106082 2.515327 4.415511 13 O 3.275393 2.713672 4.611972 5.222711 3.090550 14 H 3.746679 3.131246 5.047129 5.671848 3.603446 15 H 2.395185 1.609997 3.681432 4.413820 2.707453 6 7 8 9 10 6 H 0.000000 7 H 1.771505 0.000000 8 H 1.759933 1.778832 0.000000 9 C 4.124152 4.570668 4.105589 0.000000 10 H 4.452161 4.554526 4.457675 1.077348 0.000000 11 H 4.477980 5.216080 4.786867 1.082711 1.763261 12 H 4.827321 5.205037 4.467687 1.082781 1.763642 13 O 3.737003 2.160069 3.788058 5.465754 5.009058 14 H 4.404820 2.693419 4.090677 5.839986 5.341694 15 H 3.409975 2.113301 3.489879 4.389429 3.876702 11 12 13 14 15 11 H 0.000000 12 H 1.765324 0.000000 13 O 6.161217 6.147772 0.000000 14 H 6.644896 6.391306 0.969998 0.000000 15 H 5.088934 5.098196 1.145032 1.687794 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220904 0.240076 -0.010893 2 8 0 -0.269632 -0.894578 -0.046522 3 7 0 1.547726 0.431817 0.024779 4 1 0 1.902673 1.362845 0.049642 5 6 0 -0.631405 1.491818 -0.006165 6 1 0 -0.425342 2.078967 -0.894375 7 1 0 -1.667757 1.190156 0.002645 8 1 0 -0.402158 2.094739 0.865334 9 6 0 2.503483 -0.678426 0.015235 10 1 0 1.936792 -1.593741 -0.026460 11 1 0 3.150790 -0.615777 -0.850405 12 1 0 3.107856 -0.668899 0.913598 13 8 0 -2.959890 -0.539437 -0.066602 14 1 0 -3.280992 -0.810878 0.807533 15 1 0 -1.877651 -0.908815 -0.125038 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8529153 1.6621602 1.3659064 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7378584511 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000015 0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221415478 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181275 0.000168347 -0.000097148 2 8 -0.000006871 0.000005978 -0.000094365 3 7 -0.000144051 -0.000094463 0.000167593 4 1 0.000008373 0.000008180 -0.000011613 5 6 -0.000026503 -0.000037112 -0.000000279 6 1 -0.000001088 0.000004421 -0.000006037 7 1 -0.000004521 -0.000003591 -0.000000610 8 1 0.000005344 -0.000000409 -0.000007864 9 6 0.000013709 0.000001142 0.000004285 10 1 0.000003776 0.000005512 0.000001245 11 1 -0.000000119 -0.000003013 -0.000005892 12 1 -0.000004782 -0.000002697 0.000001221 13 8 0.078594702 -0.015307686 0.027960052 14 1 -0.000032591 0.000113257 -0.000008060 15 1 -0.078586652 0.015142134 -0.027902530 ------------------------------------------------------------------- Cartesian Forces: Max 0.078594702 RMS 0.017874295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075486328 RMS 0.009921357 Search for a local minimum. Step number 56 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 47 46 48 49 50 51 52 53 54 55 56 DE= -2.83D-06 DEPred=-2.84D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 5.6934D-01 2.6504D-01 Trust test= 9.93D-01 RLast= 8.83D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00048 0.00215 0.00819 0.01007 Eigenvalues --- 0.01453 0.01948 0.02539 0.03514 0.05900 Eigenvalues --- 0.06561 0.07497 0.07911 0.11664 0.15250 Eigenvalues --- 0.15933 0.16206 0.16544 0.16937 0.18162 Eigenvalues --- 0.18519 0.19337 0.22939 0.23697 0.25430 Eigenvalues --- 0.34274 0.35731 0.35860 0.35897 0.36317 Eigenvalues --- 0.36616 0.37278 0.38750 0.45163 0.47909 Eigenvalues --- 0.55285 0.57414 0.917871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-2.02829123D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18830 0.52449 -0.53974 -0.22925 0.05621 Iteration 1 RMS(Cart)= 0.00276517 RMS(Int)= 0.00004305 Iteration 2 RMS(Cart)= 0.00002690 RMS(Int)= 0.00003920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003920 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33695 0.00072 0.00009 -0.00012 -0.00003 2.33692 R2 2.53427 0.00002 -0.00006 0.00008 0.00002 2.53429 R3 2.86174 0.00004 0.00013 -0.00003 0.00010 2.86184 R4 6.18960 -0.00781 0.00006 -0.00055 -0.00053 6.18907 R5 3.04245 0.00869 -0.00017 0.00051 0.00037 3.04282 R6 1.88350 -0.00001 0.00002 -0.00003 -0.00001 1.88349 R7 2.76844 0.00001 0.00011 -0.00012 -0.00001 2.76843 R8 2.04939 -0.00001 -0.00009 0.00004 -0.00006 2.04934 R9 2.03977 0.00000 -0.00003 0.00000 -0.00003 2.03974 R10 2.04892 0.00001 0.00009 -0.00001 0.00008 2.04900 R11 2.03589 0.00001 0.00002 0.00000 0.00003 2.03592 R12 2.04603 -0.00001 -0.00001 0.00000 -0.00001 2.04602 R13 2.04616 0.00000 -0.00002 0.00002 0.00000 2.04615 R14 1.83303 0.00002 0.00005 -0.00005 0.00000 1.83303 R15 2.16380 -0.07549 0.00000 0.00000 0.00000 2.16380 A1 2.12280 0.00803 -0.00011 0.00008 0.00010 2.12290 A2 2.13559 -0.00775 0.00009 0.00008 0.00013 2.13571 A3 0.92222 -0.01530 0.00003 0.00034 0.00042 0.92264 A4 2.02480 -0.00028 0.00002 -0.00015 -0.00023 2.02457 A5 3.04433 -0.00731 0.00075 0.00039 0.00093 3.04526 A6 1.21345 0.00755 -0.00003 -0.00026 -0.00034 1.21311 A7 1.98853 -0.00943 -0.00019 -0.00032 -0.00055 1.98799 A8 2.07894 0.00000 -0.00004 0.00007 0.00003 2.07896 A9 2.13760 0.00001 0.00003 -0.00006 -0.00003 2.13757 A10 2.06660 -0.00001 0.00002 -0.00001 0.00001 2.06661 A11 1.91560 0.00000 0.00030 -0.00003 0.00027 1.91587 A12 1.88535 0.00001 -0.00005 0.00017 0.00012 1.88547 A13 1.92106 -0.00001 -0.00040 0.00000 -0.00039 1.92067 A14 1.91816 0.00000 0.00039 -0.00014 0.00026 1.91842 A15 1.89344 0.00000 0.00004 -0.00005 -0.00002 1.89342 A16 1.93034 0.00000 -0.00027 0.00004 -0.00024 1.93011 A17 1.87649 0.00001 0.00015 -0.00011 0.00005 1.87654 A18 1.92986 0.00000 -0.00002 -0.00004 -0.00006 1.92980 A19 1.93058 -0.00001 -0.00002 0.00005 0.00002 1.93060 A20 1.90996 0.00000 -0.00002 0.00003 0.00001 1.90996 A21 1.91048 0.00000 -0.00008 0.00005 -0.00003 1.91044 A22 1.90617 0.00000 -0.00001 0.00003 0.00002 1.90619 A23 1.95276 0.00019 0.00107 0.00126 0.00233 1.95509 D1 -3.11450 -0.00147 0.00506 -0.00008 0.00494 -3.10956 D2 0.02603 -0.00072 0.00513 0.00001 0.00513 0.03116 D3 0.04109 -0.00035 -0.00039 0.00014 -0.00021 0.04088 D4 3.13788 0.00048 0.00022 0.00014 0.00038 3.13826 D5 0.00720 0.00047 -0.00027 0.00013 -0.00011 0.00709 D6 -0.00272 -0.00023 0.00015 0.00006 0.00020 -0.00252 D7 -3.13339 -0.00023 -0.00033 0.00005 -0.00029 -3.13368 D8 -3.03019 -0.00024 -0.04370 0.00239 -0.04132 -3.07151 D9 0.12233 -0.00025 -0.04419 0.00239 -0.04181 0.08051 D10 -2.05150 -0.00020 -0.00634 0.00054 -0.00580 -2.05730 D11 0.03970 -0.00020 -0.00573 0.00046 -0.00526 0.03444 D12 2.14893 -0.00020 -0.00633 0.00062 -0.00570 2.14322 D13 1.08909 0.00052 -0.00628 0.00062 -0.00562 1.08347 D14 -3.10290 0.00053 -0.00566 0.00055 -0.00507 -3.10797 D15 -0.99368 0.00052 -0.00626 0.00070 -0.00552 -0.99920 D16 -2.06431 -0.00033 -0.00165 0.00043 -0.00126 -2.06557 D17 0.02689 -0.00032 -0.00103 0.00035 -0.00072 0.02617 D18 2.13611 -0.00033 -0.00163 0.00051 -0.00116 2.13495 D19 1.38454 0.00010 -0.00118 -0.00173 -0.00289 1.38166 D20 1.26150 0.00005 0.04583 -0.00410 0.04173 1.30323 D21 -1.77063 -0.00026 0.00380 -0.00185 0.00193 -1.76870 D22 0.00285 0.00000 0.00095 -0.00014 0.00081 0.00367 D23 2.08698 0.00001 0.00101 -0.00020 0.00082 2.08780 D24 -2.08232 0.00000 0.00098 -0.00016 0.00081 -2.08151 D25 -3.12789 0.00000 0.00047 -0.00014 0.00033 -3.12757 D26 -1.04376 0.00000 0.00053 -0.00020 0.00033 -1.04344 D27 1.07012 0.00000 0.00049 -0.00017 0.00033 1.07044 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-2.528308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052642 -0.242925 0.059149 2 8 0 0.288258 0.928859 -0.258186 3 7 0 1.015119 -1.052847 0.524107 4 1 0 0.782772 -1.989999 0.771429 5 6 0 -1.330387 -0.850127 -0.050439 6 1 0 -1.679973 -1.146206 0.932508 7 1 0 -1.990664 -0.104373 -0.466319 8 1 0 -1.301100 -1.729442 -0.684173 9 6 0 2.400784 -0.609655 0.696462 10 1 0 2.451176 0.422809 0.392842 11 1 0 2.701444 -0.695379 1.733045 12 1 0 3.068975 -1.199491 0.081627 13 8 0 -2.073048 1.951806 -1.120243 14 1 0 -1.998044 2.050122 -2.082325 15 1 0 -1.009948 1.745763 -0.748138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236647 0.000000 3 N 1.341089 2.251104 0.000000 4 H 2.023043 3.134388 0.996699 0.000000 5 C 1.514422 2.414118 2.423344 2.537758 0.000000 6 H 2.140240 3.097997 2.727458 2.608265 1.084462 7 H 2.114335 2.510852 3.303828 3.574850 1.079384 8 H 2.143567 3.126354 2.698627 2.555228 1.084284 9 C 2.460575 2.782291 1.464989 2.128129 3.812784 10 H 2.511477 2.314765 2.063262 2.957794 4.014609 11 H 3.165880 3.525141 2.105471 2.506402 4.411398 12 H 3.164457 3.518201 2.106091 2.515443 4.415188 13 O 3.275113 2.713914 4.611789 5.222256 3.089798 14 H 3.748238 3.132393 5.049856 5.674454 3.603577 15 H 2.394929 1.610193 3.681265 4.413484 2.707048 6 7 8 9 10 6 H 0.000000 7 H 1.771627 0.000000 8 H 1.759933 1.778710 0.000000 9 C 4.122643 4.570797 4.106582 0.000000 10 H 4.451903 4.554780 4.457771 1.077361 0.000000 11 H 4.476709 5.215589 4.788798 1.082705 1.763271 12 H 4.824868 5.205716 4.468204 1.082778 1.763630 13 O 3.737107 2.159230 3.786508 5.465955 5.009576 14 H 4.405326 2.693209 4.089702 5.843437 5.345106 15 H 3.411303 2.112872 3.487966 4.389527 3.877037 11 12 13 14 15 11 H 0.000000 12 H 1.765330 0.000000 13 O 6.159920 6.149436 0.000000 14 H 6.646805 6.396668 0.969996 0.000000 15 H 5.088209 5.099083 1.145032 1.687905 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220868 0.239707 -0.009380 2 8 0 -0.269433 -0.895134 -0.041569 3 7 0 1.547705 0.432013 0.022904 4 1 0 1.902374 1.363202 0.045382 5 6 0 -0.631644 1.491377 -0.005044 6 1 0 -0.423766 2.079880 -0.891897 7 1 0 -1.667994 1.189704 0.001493 8 1 0 -0.404162 2.092983 0.867878 9 6 0 2.503817 -0.677922 0.013621 10 1 0 1.937403 -1.593531 -0.025657 11 1 0 3.149663 -0.616418 -0.853183 12 1 0 3.109655 -0.666742 0.910975 13 8 0 -2.959738 -0.539053 -0.069703 14 1 0 -3.284511 -0.809616 0.803344 15 1 0 -1.877471 -0.909029 -0.123683 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8559744 1.6620201 1.3658581 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7381540598 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000020 -0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221418118 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139059 0.000108162 -0.000067117 2 8 -0.000027315 0.000020961 -0.000090452 3 7 -0.000115191 -0.000060765 0.000135218 4 1 0.000003509 0.000007634 -0.000007785 5 6 -0.000013840 -0.000041958 -0.000007449 6 1 -0.000000012 0.000004866 -0.000004965 7 1 -0.000004911 0.000002361 0.000002048 8 1 0.000005380 0.000001907 -0.000002069 9 6 0.000015185 0.000003813 0.000006815 10 1 -0.000002077 -0.000003225 0.000002726 11 1 0.000004573 -0.000003417 -0.000004904 12 1 0.000001359 -0.000003792 0.000000734 13 8 0.078702883 -0.015363778 0.027625635 14 1 -0.000025275 0.000106611 -0.000002845 15 1 -0.078683328 0.015220621 -0.027585590 ------------------------------------------------------------------- Cartesian Forces: Max 0.078702883 RMS 0.017874350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075531621 RMS 0.009924933 Search for a local minimum. Step number 57 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 47 46 48 49 51 52 53 54 55 56 57 DE= -2.64D-06 DEPred=-2.53D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.6934D-01 2.2158D-01 Trust test= 1.04D+00 RLast= 7.39D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00050 0.00215 0.00830 0.00996 Eigenvalues --- 0.01440 0.01925 0.02585 0.03576 0.05916 Eigenvalues --- 0.06571 0.07504 0.07911 0.11463 0.15164 Eigenvalues --- 0.15798 0.16073 0.16415 0.16947 0.18152 Eigenvalues --- 0.18753 0.19501 0.21998 0.23694 0.25311 Eigenvalues --- 0.34463 0.35730 0.35859 0.35912 0.36333 Eigenvalues --- 0.36629 0.37285 0.39625 0.45039 0.47895 Eigenvalues --- 0.54218 0.57720 0.920141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.02810960D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.40820 -1.34513 -0.25710 0.05994 0.13409 Iteration 1 RMS(Cart)= 0.00312215 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00003298 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33692 0.00073 -0.00006 0.00006 0.00000 2.33693 R2 2.53429 0.00002 0.00003 -0.00003 0.00000 2.53430 R3 2.86184 0.00003 0.00012 -0.00012 0.00000 2.86184 R4 6.18907 -0.00777 -0.00086 -0.00011 -0.00097 6.18809 R5 3.04282 0.00865 0.00063 -0.00016 0.00046 3.04329 R6 1.88349 -0.00001 -0.00002 0.00002 0.00000 1.88349 R7 2.76843 0.00002 -0.00002 0.00005 0.00003 2.76846 R8 2.04934 -0.00001 -0.00006 0.00000 -0.00006 2.04928 R9 2.03974 0.00000 -0.00004 0.00001 -0.00003 2.03971 R10 2.04900 0.00000 0.00009 0.00000 0.00009 2.04909 R11 2.03592 0.00000 0.00003 -0.00004 -0.00001 2.03591 R12 2.04602 0.00000 -0.00001 0.00001 0.00000 2.04601 R13 2.04615 0.00000 0.00000 0.00000 0.00001 2.04616 R14 1.83303 0.00001 -0.00002 -0.00002 -0.00004 1.83298 R15 2.16380 -0.07553 0.00000 0.00000 0.00000 2.16380 A1 2.12290 0.00790 0.00021 -0.00005 0.00018 2.12308 A2 2.13571 -0.00772 0.00017 0.00001 0.00019 2.13590 A3 0.92264 -0.01534 0.00065 -0.00005 0.00062 0.92325 A4 2.02457 -0.00018 -0.00039 0.00003 -0.00036 2.02421 A5 3.04526 -0.00746 0.00115 -0.00009 0.00104 3.04630 A6 1.21311 0.00761 -0.00051 0.00006 -0.00046 1.21265 A7 1.98799 -0.00936 -0.00083 0.00010 -0.00072 1.98726 A8 2.07896 -0.00001 0.00002 -0.00008 -0.00005 2.07891 A9 2.13757 0.00002 -0.00005 0.00007 0.00003 2.13759 A10 2.06661 -0.00001 0.00003 0.00000 0.00003 2.06664 A11 1.91587 0.00000 0.00029 -0.00007 0.00023 1.91610 A12 1.88547 0.00000 0.00023 -0.00006 0.00017 1.88564 A13 1.92067 -0.00001 -0.00045 0.00001 -0.00044 1.92023 A14 1.91842 0.00000 0.00025 0.00005 0.00030 1.91872 A15 1.89342 0.00000 -0.00005 0.00002 -0.00003 1.89340 A16 1.93011 0.00000 -0.00027 0.00004 -0.00022 1.92988 A17 1.87654 0.00000 0.00004 -0.00004 0.00000 1.87654 A18 1.92980 0.00001 -0.00006 0.00008 0.00002 1.92982 A19 1.93060 0.00000 0.00003 0.00000 0.00003 1.93063 A20 1.90996 0.00000 0.00000 0.00001 0.00001 1.90997 A21 1.91044 0.00000 -0.00003 -0.00002 -0.00005 1.91039 A22 1.90619 0.00000 0.00001 -0.00003 -0.00001 1.90618 A23 1.95509 0.00017 0.00313 0.00106 0.00419 1.95928 D1 -3.10956 -0.00128 0.00560 -0.00015 0.00540 -3.10417 D2 0.03116 -0.00069 0.00591 -0.00025 0.00566 0.03682 D3 0.04088 -0.00056 -0.00013 -0.00023 -0.00031 0.04058 D4 3.13826 0.00037 0.00042 -0.00022 0.00022 3.13847 D5 0.00709 0.00036 -0.00007 -0.00007 -0.00012 0.00697 D6 -0.00252 -0.00018 0.00012 -0.00013 -0.00003 -0.00255 D7 -3.13368 -0.00018 -0.00037 0.00002 -0.00037 -3.13405 D8 -3.07151 -0.00018 -0.04592 -0.00088 -0.04681 -3.11832 D9 0.08051 -0.00018 -0.04641 -0.00073 -0.04715 0.03337 D10 -2.05730 -0.00019 -0.00648 0.00025 -0.00623 -2.06352 D11 0.03444 -0.00019 -0.00587 0.00024 -0.00563 0.02882 D12 2.14322 -0.00019 -0.00632 0.00026 -0.00606 2.13716 D13 1.08347 0.00037 -0.00618 0.00017 -0.00598 1.07750 D14 -3.10797 0.00037 -0.00557 0.00015 -0.00538 -3.11335 D15 -0.99920 0.00037 -0.00602 0.00017 -0.00581 -1.00501 D16 -2.06557 -0.00018 -0.00135 0.00024 -0.00115 -2.06672 D17 0.02617 -0.00018 -0.00073 0.00022 -0.00055 0.02562 D18 2.13495 -0.00018 -0.00119 0.00024 -0.00098 2.13396 D19 1.38166 0.00000 -0.00404 -0.00130 -0.00532 1.37634 D20 1.30323 0.00005 0.04553 -0.00060 0.04493 1.34817 D21 -1.76870 -0.00014 0.00141 -0.00132 0.00006 -1.76864 D22 0.00367 0.00000 0.00058 0.00082 0.00140 0.00507 D23 2.08780 0.00001 0.00057 0.00086 0.00143 2.08923 D24 -2.08151 0.00000 0.00058 0.00087 0.00145 -2.08006 D25 -3.12757 0.00000 0.00009 0.00097 0.00107 -3.12650 D26 -1.04344 0.00000 0.00009 0.00101 0.00109 -1.04234 D27 1.07044 0.00000 0.00009 0.00102 0.00111 1.07156 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011311 0.001800 NO RMS Displacement 0.003137 0.001200 NO Predicted change in Energy=-2.611735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053541 -0.243260 0.057092 2 8 0 0.290266 0.927230 -0.264172 3 7 0 1.014905 -1.052432 0.525651 4 1 0 0.781497 -1.988559 0.775845 5 6 0 -1.329682 -0.850169 -0.051644 6 1 0 -1.677976 -1.148357 0.931089 7 1 0 -1.990559 -0.103844 -0.465505 8 1 0 -1.300906 -1.728230 -0.687215 9 6 0 2.400884 -0.609969 0.697479 10 1 0 2.452207 0.421771 0.391578 11 1 0 2.701163 -0.693643 1.734339 12 1 0 3.068827 -1.201664 0.084155 13 8 0 -2.073894 1.951600 -1.117470 14 1 0 -2.003095 2.053570 -2.079467 15 1 0 -1.009175 1.744870 -0.750409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236648 0.000000 3 N 1.341092 2.251218 0.000000 4 H 2.023016 3.134449 0.996700 0.000000 5 C 1.514420 2.414239 2.423070 2.537271 0.000000 6 H 2.140379 3.100111 2.724920 2.603660 1.084430 7 H 2.114448 2.511138 3.303789 3.574548 1.079371 8 H 2.143281 3.124462 2.700135 2.558264 1.084329 9 C 2.460607 2.782527 1.465004 2.128160 3.812611 10 H 2.511523 2.315056 2.063271 2.957807 4.014594 11 H 3.166370 3.526145 2.105498 2.506120 4.411569 12 H 3.164051 3.517659 2.106130 2.515854 4.414621 13 O 3.274597 2.714167 4.611370 5.221374 3.088648 14 H 3.751009 3.134237 5.053930 5.678518 3.605171 15 H 2.394595 1.610437 3.681049 4.412986 2.706515 6 7 8 9 10 6 H 0.000000 7 H 1.771776 0.000000 8 H 1.759927 1.778597 0.000000 9 C 4.120865 4.570937 4.107449 0.000000 10 H 4.451380 4.555110 4.457820 1.077356 0.000000 11 H 4.475358 5.215307 4.790704 1.082703 1.763273 12 H 4.822062 5.206220 4.468429 1.082783 1.763596 13 O 3.736720 2.157974 3.784677 5.466197 5.010309 14 H 4.406982 2.694340 4.090654 5.848153 5.349631 15 H 3.412549 2.112351 3.485904 4.389777 3.877614 11 12 13 14 15 11 H 0.000000 12 H 1.765324 0.000000 13 O 6.158838 6.150980 0.000000 14 H 6.649987 6.403297 0.969973 0.000000 15 H 5.087919 5.099869 1.145031 1.688067 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220794 0.239210 -0.007693 2 8 0 -0.269242 -0.895848 -0.036073 3 7 0 1.547618 0.432221 0.020822 4 1 0 1.901841 1.363644 0.040480 5 6 0 -0.631857 1.490784 -0.003712 6 1 0 -0.422097 2.080650 -0.889176 7 1 0 -1.668223 1.189175 0.000561 8 1 0 -0.406071 2.091024 0.870647 9 6 0 2.504273 -0.677267 0.011813 10 1 0 1.938258 -1.593207 -0.025301 11 1 0 3.148877 -0.616733 -0.855982 12 1 0 3.111375 -0.664518 0.908296 13 8 0 -2.959496 -0.538262 -0.073099 14 1 0 -3.289317 -0.809843 0.797711 15 1 0 -1.877327 -0.909220 -0.122059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8601235 1.6618570 1.3658284 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7396660390 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000028 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221421111 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110121 0.000067686 -0.000054132 2 8 -0.000044802 0.000013234 -0.000074654 3 7 -0.000054225 -0.000026300 0.000127735 4 1 0.000008507 0.000009831 -0.000009834 5 6 -0.000026312 -0.000047773 -0.000010847 6 1 -0.000006597 0.000004824 -0.000004576 7 1 -0.000008688 0.000001125 0.000000901 8 1 0.000002772 0.000005748 0.000001707 9 6 0.000008515 -0.000005376 -0.000001263 10 1 -0.000004022 0.000003625 -0.000000096 11 1 -0.000004689 -0.000006240 -0.000004765 12 1 0.000004542 -0.000003081 0.000001458 13 8 0.078839125 -0.015378424 0.027255719 14 1 -0.000021472 0.000089018 -0.000013253 15 1 -0.078802776 0.015272103 -0.027214101 ------------------------------------------------------------------- Cartesian Forces: Max 0.078839125 RMS 0.017875346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075581582 RMS 0.009929392 Search for a local minimum. Step number 58 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 47 46 48 49 51 52 53 54 55 56 57 58 DE= -2.99D-06 DEPred=-2.61D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 5.6934D-01 2.4670D-01 Trust test= 1.15D+00 RLast= 8.22D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00048 0.00213 0.00824 0.00964 Eigenvalues --- 0.01385 0.01888 0.02314 0.03610 0.05920 Eigenvalues --- 0.06584 0.07508 0.07911 0.11518 0.14514 Eigenvalues --- 0.15426 0.15985 0.16372 0.16942 0.18117 Eigenvalues --- 0.18538 0.19396 0.21170 0.23696 0.25231 Eigenvalues --- 0.34679 0.35741 0.35861 0.35931 0.36337 Eigenvalues --- 0.36683 0.37286 0.39832 0.45151 0.47931 Eigenvalues --- 0.54143 0.57924 0.920911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.02855381D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.63243 -2.38129 1.01234 -0.58047 0.31699 Iteration 1 RMS(Cart)= 0.00330402 RMS(Int)= 0.00001737 Iteration 2 RMS(Cart)= 0.00002862 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33693 0.00071 -0.00002 -0.00004 -0.00006 2.33687 R2 2.53430 0.00003 0.00002 0.00002 0.00004 2.53434 R3 2.86184 0.00005 -0.00021 0.00019 -0.00001 2.86182 R4 6.18809 -0.00773 -0.00118 0.00029 -0.00089 6.18721 R5 3.04329 0.00860 0.00010 -0.00070 -0.00060 3.04268 R6 1.88349 -0.00001 0.00001 -0.00001 0.00000 1.88348 R7 2.76846 0.00000 0.00000 -0.00005 -0.00005 2.76841 R8 2.04928 0.00000 -0.00005 0.00000 -0.00005 2.04923 R9 2.03971 0.00001 0.00000 0.00001 0.00001 2.03972 R10 2.04909 -0.00001 0.00006 0.00000 0.00006 2.04914 R11 2.03591 0.00000 -0.00006 0.00006 0.00000 2.03591 R12 2.04601 -0.00001 0.00000 -0.00002 -0.00002 2.04600 R13 2.04616 0.00000 0.00003 -0.00001 0.00002 2.04618 R14 1.83298 0.00002 -0.00011 0.00005 -0.00006 1.83293 R15 2.16380 -0.07558 0.00000 0.00000 0.00000 2.16380 A1 2.12308 0.00777 0.00006 0.00004 0.00010 2.12318 A2 2.13590 -0.00770 0.00019 -0.00012 0.00007 2.13597 A3 0.92325 -0.01537 0.00052 -0.00033 0.00021 0.92347 A4 2.02421 -0.00007 -0.00025 0.00008 -0.00018 2.02403 A5 3.04630 -0.00760 0.00062 -0.00028 0.00033 3.04662 A6 1.21265 0.00767 -0.00033 0.00020 -0.00014 1.21251 A7 1.98726 -0.00931 -0.00060 0.00020 -0.00040 1.98686 A8 2.07891 0.00000 -0.00007 0.00004 -0.00002 2.07889 A9 2.13759 0.00002 0.00004 -0.00004 0.00000 2.13759 A10 2.06664 -0.00001 0.00003 0.00000 0.00003 2.06667 A11 1.91610 0.00001 0.00017 0.00010 0.00027 1.91637 A12 1.88564 0.00001 0.00019 -0.00007 0.00012 1.88576 A13 1.92023 -0.00001 -0.00039 0.00000 -0.00039 1.91984 A14 1.91872 -0.00001 0.00025 -0.00004 0.00021 1.91893 A15 1.89340 0.00000 -0.00007 0.00004 -0.00003 1.89337 A16 1.92988 0.00000 -0.00015 -0.00003 -0.00017 1.92971 A17 1.87654 0.00000 -0.00009 0.00010 0.00001 1.87655 A18 1.92982 -0.00001 0.00008 -0.00022 -0.00014 1.92969 A19 1.93063 0.00001 0.00002 0.00007 0.00009 1.93072 A20 1.90997 0.00001 0.00003 0.00002 0.00005 1.91003 A21 1.91039 0.00000 -0.00002 0.00002 0.00000 1.91039 A22 1.90618 0.00000 -0.00003 0.00002 -0.00001 1.90617 A23 1.95928 0.00014 0.00519 0.00063 0.00582 1.96510 D1 -3.10417 -0.00105 0.00533 -0.00009 0.00527 -3.09889 D2 0.03682 -0.00066 0.00563 -0.00001 0.00563 0.04245 D3 0.04058 -0.00080 -0.00020 -0.00031 -0.00054 0.04004 D4 3.13847 0.00024 0.00007 0.00032 0.00037 3.13884 D5 0.00697 0.00023 0.00005 -0.00002 0.00001 0.00699 D6 -0.00255 -0.00012 -0.00021 0.00024 0.00004 -0.00251 D7 -3.13405 -0.00013 -0.00023 -0.00010 -0.00032 -3.13437 D8 -3.11832 -0.00010 -0.04686 -0.00157 -0.04843 3.11644 D9 0.03337 -0.00011 -0.04688 -0.00191 -0.04878 -0.01541 D10 -2.06352 -0.00017 -0.00604 0.00047 -0.00557 -2.06909 D11 0.02882 -0.00018 -0.00553 0.00044 -0.00509 0.02373 D12 2.13716 -0.00018 -0.00582 0.00036 -0.00546 2.13170 D13 1.07750 0.00019 -0.00576 0.00055 -0.00523 1.07226 D14 -3.11335 0.00019 -0.00524 0.00051 -0.00476 -3.11811 D15 -1.00501 0.00019 -0.00554 0.00044 -0.00513 -1.01013 D16 -2.06672 -0.00001 -0.00107 0.00073 -0.00032 -2.06704 D17 0.02562 -0.00001 -0.00056 0.00069 0.00016 0.02578 D18 2.13396 -0.00001 -0.00085 0.00061 -0.00021 2.13375 D19 1.37634 -0.00012 -0.00689 -0.00058 -0.00749 1.36885 D20 1.34817 0.00005 0.04316 0.00143 0.04459 1.39276 D21 -1.76864 -0.00001 -0.00163 -0.00031 -0.00193 -1.77057 D22 0.00507 0.00000 0.00115 0.00014 0.00129 0.00635 D23 2.08923 0.00000 0.00118 0.00009 0.00127 2.09050 D24 -2.08006 0.00000 0.00122 0.00001 0.00123 -2.07883 D25 -3.12650 0.00000 0.00113 -0.00020 0.00093 -3.12557 D26 -1.04234 0.00000 0.00117 -0.00025 0.00092 -1.04142 D27 1.07156 0.00000 0.00120 -0.00033 0.00088 1.07243 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.011806 0.001800 NO RMS Displacement 0.003309 0.001200 NO Predicted change in Energy=-2.360400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054282 -0.244027 0.055026 2 8 0 0.291916 0.925090 -0.270420 3 7 0 1.014778 -1.052148 0.527225 4 1 0 0.780591 -1.987274 0.780409 5 6 0 -1.329100 -0.850729 -0.052729 6 1 0 -1.676397 -1.150258 0.929921 7 1 0 -1.990464 -0.104075 -0.465231 8 1 0 -1.300740 -1.728000 -0.689459 9 6 0 2.400922 -0.610022 0.698368 10 1 0 2.452904 0.420933 0.389942 11 1 0 2.700711 -0.691343 1.735547 12 1 0 3.068813 -1.203582 0.086771 13 8 0 -2.074389 1.951518 -1.114701 14 1 0 -2.007706 2.059521 -2.076302 15 1 0 -1.008117 1.743313 -0.753021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236616 0.000000 3 N 1.341113 2.251275 0.000000 4 H 2.023021 3.134471 0.996697 0.000000 5 C 1.514412 2.414252 2.422949 2.537055 0.000000 6 H 2.140548 3.101958 2.722905 2.599950 1.084405 7 H 2.114531 2.511253 3.303829 3.574465 1.079375 8 H 2.143016 3.122664 2.701614 2.561185 1.084358 9 C 2.460601 2.782629 1.464978 2.128151 3.812499 10 H 2.511519 2.315194 2.063255 2.957795 4.014553 11 H 3.166675 3.526904 2.105373 2.505711 4.411657 12 H 3.163724 3.517099 2.106179 2.516201 4.414250 13 O 3.274129 2.713994 4.610952 5.220769 3.088013 14 H 3.755089 3.136305 5.059274 5.684360 3.609004 15 H 2.393983 1.610118 3.680454 4.412274 2.706010 6 7 8 9 10 6 H 0.000000 7 H 1.771887 0.000000 8 H 1.759914 1.778519 0.000000 9 C 4.119466 4.571019 4.108313 0.000000 10 H 4.450994 4.555269 4.457899 1.077356 0.000000 11 H 4.474228 5.214924 4.792382 1.082695 1.763298 12 H 4.819830 5.206717 4.468841 1.082794 1.763606 13 O 3.736294 2.157387 3.783941 5.465996 5.010292 14 H 4.410196 2.697591 4.094930 5.853311 5.353912 15 H 3.413451 2.112030 3.484204 4.389335 3.877335 11 12 13 14 15 11 H 0.000000 12 H 1.765320 0.000000 13 O 6.157127 6.152293 0.000000 14 H 6.653318 6.410755 0.969942 0.000000 15 H 5.086839 5.100079 1.145031 1.688265 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220786 0.239009 -0.005943 2 8 0 -0.269297 -0.896085 -0.030409 3 7 0 1.547677 0.432233 0.018738 4 1 0 1.901818 1.363739 0.035627 5 6 0 -0.631778 1.490634 -0.002270 6 1 0 -0.420649 2.081493 -0.886715 7 1 0 -1.668210 1.189216 0.000424 8 1 0 -0.407092 2.089826 0.873126 9 6 0 2.504414 -0.677153 0.009878 10 1 0 1.938442 -1.593208 -0.024974 11 1 0 3.147559 -0.617736 -0.859065 12 1 0 3.113020 -0.663048 0.905335 13 8 0 -2.959117 -0.537617 -0.076572 14 1 0 -3.294979 -0.812209 0.790944 15 1 0 -1.876868 -0.909029 -0.120004 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8621756 1.6618526 1.3658216 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7426468598 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000024 0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221423876 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091136 -0.000019409 -0.000044589 2 8 -0.000023292 0.000055603 -0.000061541 3 7 -0.000055816 0.000004507 0.000096214 4 1 0.000008061 0.000009705 -0.000008588 5 6 -0.000042659 -0.000047787 -0.000005876 6 1 -0.000006117 0.000005518 -0.000005104 7 1 -0.000006102 -0.000003876 0.000000259 8 1 -0.000001070 0.000005332 -0.000000764 9 6 0.000015705 -0.000013640 0.000008861 10 1 -0.000000966 0.000004018 -0.000001423 11 1 0.000006269 -0.000000500 -0.000002766 12 1 0.000000945 0.000002410 0.000001242 13 8 0.078950509 -0.015453879 0.026845918 14 1 -0.000027001 0.000062644 -0.000028102 15 1 -0.078909604 0.015389355 -0.026793740 ------------------------------------------------------------------- Cartesian Forces: Max 0.078950509 RMS 0.017872519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075577067 RMS 0.009928127 Search for a local minimum. Step number 59 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 47 46 48 52 53 54 55 56 57 58 59 DE= -2.76D-06 DEPred=-2.36D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-02 DXNew= 5.6934D-01 2.5170D-01 Trust test= 1.17D+00 RLast= 8.39D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00046 0.00201 0.00782 0.00888 Eigenvalues --- 0.01327 0.01779 0.01903 0.03602 0.05886 Eigenvalues --- 0.06496 0.07503 0.07911 0.10732 0.13044 Eigenvalues --- 0.15329 0.15960 0.16352 0.16935 0.17978 Eigenvalues --- 0.18696 0.19397 0.20681 0.23667 0.24949 Eigenvalues --- 0.34848 0.35731 0.35857 0.35935 0.36330 Eigenvalues --- 0.36687 0.37249 0.39627 0.44853 0.47869 Eigenvalues --- 0.51934 0.57683 0.904141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.02726915D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.12261 -0.76344 -0.56959 -0.28123 0.49164 Iteration 1 RMS(Cart)= 0.00284440 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00001996 RMS(Int)= 0.00001777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001777 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33687 0.00075 -0.00007 0.00011 0.00004 2.33690 R2 2.53434 0.00001 0.00006 -0.00008 -0.00002 2.53431 R3 2.86182 0.00007 0.00000 0.00025 0.00025 2.86208 R4 6.18721 -0.00771 -0.00121 -0.00035 -0.00153 6.18567 R5 3.04268 0.00860 -0.00007 -0.00043 -0.00053 3.04215 R6 1.88348 -0.00001 -0.00001 -0.00002 -0.00003 1.88346 R7 2.76841 0.00002 -0.00005 0.00008 0.00003 2.76844 R8 2.04923 0.00000 -0.00001 -0.00003 -0.00005 2.04918 R9 2.03972 0.00000 0.00001 -0.00002 -0.00001 2.03971 R10 2.04914 0.00000 0.00004 0.00000 0.00004 2.04918 R11 2.03591 0.00000 0.00000 0.00001 0.00002 2.03592 R12 2.04600 0.00000 -0.00001 0.00000 -0.00001 2.04599 R13 2.04618 0.00000 0.00002 0.00000 0.00001 2.04620 R14 1.83293 0.00003 -0.00006 0.00005 -0.00001 1.83291 R15 2.16380 -0.07558 0.00000 0.00000 0.00000 2.16380 A1 2.12318 0.00770 0.00030 -0.00003 0.00020 2.12339 A2 2.13597 -0.00768 0.00008 0.00004 0.00016 2.13613 A3 0.92347 -0.01537 0.00052 -0.00002 0.00050 0.92397 A4 2.02403 -0.00002 -0.00038 -0.00002 -0.00036 2.02367 A5 3.04662 -0.00767 0.00048 -0.00004 0.00054 3.04716 A6 1.21251 0.00769 -0.00040 0.00006 -0.00033 1.21218 A7 1.98686 -0.00928 -0.00062 -0.00010 -0.00069 1.98617 A8 2.07889 -0.00001 -0.00004 -0.00001 -0.00005 2.07884 A9 2.13759 0.00002 0.00002 0.00002 0.00004 2.13763 A10 2.06667 -0.00001 0.00003 -0.00001 0.00002 2.06668 A11 1.91637 0.00001 0.00014 0.00002 0.00016 1.91653 A12 1.88576 0.00001 0.00013 0.00005 0.00018 1.88594 A13 1.91984 0.00000 -0.00033 0.00001 -0.00032 1.91952 A14 1.91893 -0.00001 0.00014 -0.00004 0.00010 1.91903 A15 1.89337 0.00000 0.00001 0.00002 0.00004 1.89340 A16 1.92971 0.00000 -0.00010 -0.00006 -0.00015 1.92956 A17 1.87655 0.00000 0.00000 -0.00005 -0.00005 1.87649 A18 1.92969 0.00001 -0.00013 0.00013 0.00001 1.92969 A19 1.93072 0.00000 0.00010 0.00001 0.00011 1.93083 A20 1.91003 0.00000 0.00006 -0.00001 0.00004 1.91007 A21 1.91039 0.00000 -0.00001 -0.00008 -0.00009 1.91030 A22 1.90617 -0.00001 -0.00001 0.00000 -0.00002 1.90615 A23 1.96510 0.00011 0.00681 0.00035 0.00716 1.97226 D1 -3.09889 -0.00077 0.00390 -0.00005 0.00385 -3.09504 D2 0.04245 -0.00062 0.00426 -0.00012 0.00414 0.04659 D3 0.04004 -0.00103 -0.00064 -0.00008 -0.00071 0.03933 D4 3.13884 0.00009 0.00039 0.00010 0.00048 3.13932 D5 0.00699 0.00008 0.00002 -0.00017 -0.00015 0.00684 D6 -0.00251 -0.00006 0.00005 0.00016 0.00021 -0.00230 D7 -3.13437 -0.00006 -0.00032 -0.00010 -0.00042 -3.13479 D8 3.11644 -0.00002 -0.03821 -0.00010 -0.03831 3.07813 D9 -0.01541 -0.00003 -0.03858 -0.00036 -0.03893 -0.05435 D10 -2.06909 -0.00015 -0.00371 0.00008 -0.00363 -2.07272 D11 0.02373 -0.00016 -0.00337 0.00007 -0.00330 0.02042 D12 2.13170 -0.00016 -0.00361 0.00004 -0.00357 2.12813 D13 1.07226 -0.00001 -0.00337 0.00002 -0.00335 1.06891 D14 -3.11811 -0.00001 -0.00304 0.00001 -0.00303 -3.12113 D15 -1.01013 -0.00001 -0.00327 -0.00003 -0.00330 -1.01343 D16 -2.06704 0.00017 0.00047 0.00004 0.00051 -2.06653 D17 0.02578 0.00017 0.00080 0.00004 0.00083 0.02661 D18 2.13375 0.00016 0.00057 0.00000 0.00057 2.13432 D19 1.36885 -0.00023 -0.00848 0.00012 -0.00836 1.36049 D20 1.39276 0.00005 0.03268 0.00033 0.03301 1.42576 D21 -1.77057 0.00014 -0.00406 0.00008 -0.00399 -1.77455 D22 0.00635 0.00000 0.00189 0.00069 0.00259 0.00894 D23 2.09050 0.00000 0.00188 0.00072 0.00261 2.09311 D24 -2.07883 0.00000 0.00185 0.00081 0.00266 -2.07617 D25 -3.12557 0.00000 0.00153 0.00043 0.00196 -3.12361 D26 -1.04142 0.00000 0.00152 0.00046 0.00199 -1.03943 D27 1.07243 0.00000 0.00148 0.00055 0.00204 1.07447 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012591 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-1.429763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054998 -0.244494 0.053417 2 8 0 0.293397 0.923500 -0.275558 3 7 0 1.014638 -1.051799 0.528709 4 1 0 0.779694 -1.986085 0.784226 5 6 0 -1.328586 -0.851219 -0.053489 6 1 0 -1.675379 -1.150884 0.929270 7 1 0 -1.990286 -0.104753 -0.465778 8 1 0 -1.300305 -1.728432 -0.690333 9 6 0 2.401042 -0.610191 0.699209 10 1 0 2.453379 0.420518 0.389995 11 1 0 2.701043 -0.690905 1.736369 12 1 0 3.068599 -1.204408 0.087874 13 8 0 -2.074989 1.950385 -1.112886 14 1 0 -2.011957 2.066184 -2.073820 15 1 0 -1.007284 1.741498 -0.755858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236636 0.000000 3 N 1.341101 2.251409 0.000000 4 H 2.022970 3.134536 0.996684 0.000000 5 C 1.514546 2.414492 2.422784 2.536639 0.000000 6 H 2.140763 3.103347 2.721480 2.597303 1.084380 7 H 2.114777 2.511712 3.303857 3.574174 1.079371 8 H 2.142915 3.121646 2.702379 2.562637 1.084378 9 C 2.460630 2.782902 1.464993 2.128164 3.812450 10 H 2.511524 2.315485 2.063234 2.957766 4.014630 11 H 3.167517 3.528585 2.105387 2.505125 4.412166 12 H 3.162975 3.515939 2.106273 2.516945 4.413612 13 O 3.273317 2.713828 4.610177 5.219583 3.086814 14 H 3.759877 3.139129 5.065101 5.690573 3.613858 15 H 2.393227 1.609838 3.679781 4.411352 2.705316 6 7 8 9 10 6 H 0.000000 7 H 1.771925 0.000000 8 H 1.759931 1.778436 0.000000 9 C 4.118554 4.571261 4.108681 0.000000 10 H 4.450479 4.555702 4.458165 1.077364 0.000000 11 H 4.473931 5.215516 4.793343 1.082690 1.763327 12 H 4.818313 5.206544 4.468505 1.082801 1.763564 13 O 3.734697 2.156273 3.783171 5.465811 5.010515 14 H 4.413769 2.701709 4.101170 5.858944 5.358901 15 H 3.413485 2.111654 3.482897 4.389117 3.877390 11 12 13 14 15 11 H 0.000000 12 H 1.765310 0.000000 13 O 6.156716 6.152320 0.000000 14 H 6.658187 6.417300 0.969936 0.000000 15 H 5.087187 5.099321 1.145031 1.688731 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220728 0.238611 -0.004593 2 8 0 -0.269259 -0.896609 -0.026021 3 7 0 1.547589 0.432320 0.017027 4 1 0 1.901391 1.363974 0.031939 5 6 0 -0.631882 1.490367 -0.001043 6 1 0 -0.420256 2.081649 -0.885056 7 1 0 -1.668372 1.189163 0.001167 8 1 0 -0.407495 2.089034 0.874813 9 6 0 2.504731 -0.676738 0.008383 10 1 0 1.939030 -1.592981 -0.026202 11 1 0 3.147814 -0.617303 -0.860599 12 1 0 3.113398 -0.662329 0.903801 13 8 0 -2.958582 -0.536645 -0.079205 14 1 0 -3.300947 -0.816018 0.784226 15 1 0 -1.876423 -0.908838 -0.117954 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8647136 1.6618615 1.3658530 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7433258875 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000032 -0.000013 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221425653 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003585 -0.000078093 -0.000066591 2 8 -0.000022994 0.000016947 -0.000031060 3 7 0.000010520 0.000046732 0.000090873 4 1 0.000005872 0.000000895 -0.000002792 5 6 -0.000008646 -0.000013614 -0.000012549 6 1 -0.000001282 0.000001822 0.000000728 7 1 -0.000001883 0.000002018 -0.000000462 8 1 0.000000251 0.000002630 0.000001335 9 6 0.000007297 -0.000001582 -0.000002859 10 1 0.000003028 0.000002976 -0.000000618 11 1 -0.000006544 -0.000003335 -0.000002716 12 1 0.000001058 0.000000123 0.000000802 13 8 0.079031432 -0.015447482 0.026469126 14 1 -0.000010342 0.000021555 -0.000004357 15 1 -0.079004184 0.015448409 -0.026438859 ------------------------------------------------------------------- Cartesian Forces: Max 0.079031432 RMS 0.017866516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075565236 RMS 0.009926548 Search for a local minimum. Step number 60 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 46 48 53 54 55 56 57 58 59 60 DE= -1.78D-06 DEPred=-1.43D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 5.6934D-01 1.9784D-01 Trust test= 1.24D+00 RLast= 6.59D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00047 0.00195 0.00729 0.00825 Eigenvalues --- 0.01277 0.01806 0.01995 0.03585 0.05891 Eigenvalues --- 0.06492 0.07506 0.07910 0.09074 0.13603 Eigenvalues --- 0.15372 0.16024 0.16390 0.16914 0.17995 Eigenvalues --- 0.18451 0.19413 0.20488 0.23537 0.24303 Eigenvalues --- 0.33091 0.35682 0.35833 0.35912 0.36282 Eigenvalues --- 0.36414 0.37217 0.37869 0.44303 0.47667 Eigenvalues --- 0.50861 0.57286 0.896351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.02597769D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46908 0.68361 -1.89467 0.36917 0.37280 Iteration 1 RMS(Cart)= 0.00223084 RMS(Int)= 0.00004800 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00003690 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003690 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33690 0.00071 -0.00004 0.00009 0.00005 2.33695 R2 2.53431 0.00002 0.00003 -0.00004 -0.00002 2.53430 R3 2.86208 0.00001 0.00007 -0.00003 0.00003 2.86211 R4 6.18567 -0.00770 -0.00082 0.00029 -0.00050 6.18517 R5 3.04215 0.00861 -0.00142 0.00011 -0.00135 3.04081 R6 1.88346 0.00000 -0.00002 0.00001 -0.00001 1.88345 R7 2.76844 0.00000 -0.00006 0.00007 0.00001 2.76845 R8 2.04918 0.00000 -0.00001 -0.00001 -0.00002 2.04916 R9 2.03971 0.00000 0.00004 0.00000 0.00003 2.03975 R10 2.04918 0.00000 -0.00001 0.00002 0.00001 2.04918 R11 2.03592 0.00000 0.00000 0.00000 0.00000 2.03593 R12 2.04599 0.00000 -0.00002 -0.00001 -0.00002 2.04596 R13 2.04620 0.00000 0.00003 -0.00001 0.00001 2.04621 R14 1.83291 0.00001 -0.00004 0.00000 -0.00004 1.83288 R15 2.16380 -0.07557 0.00000 0.00000 0.00000 2.16380 A1 2.12339 0.00765 0.00004 -0.00005 -0.00008 2.12330 A2 2.13613 -0.00767 -0.00003 -0.00005 -0.00004 2.13608 A3 0.92397 -0.01537 -0.00013 -0.00012 -0.00025 0.92372 A4 2.02367 0.00002 -0.00001 0.00010 0.00012 2.02380 A5 3.04716 -0.00773 -0.00049 -0.00019 -0.00053 3.04664 A6 1.21218 0.00769 0.00015 0.00008 0.00023 1.21241 A7 1.98617 -0.00925 -0.00005 0.00019 0.00017 1.98634 A8 2.07884 0.00000 -0.00002 0.00001 -0.00001 2.07883 A9 2.13763 0.00001 0.00001 0.00002 0.00003 2.13766 A10 2.06668 -0.00001 0.00001 -0.00003 -0.00002 2.06666 A11 1.91653 0.00000 0.00012 -0.00002 0.00010 1.91663 A12 1.88594 0.00000 0.00005 -0.00007 -0.00002 1.88592 A13 1.91952 0.00000 -0.00013 -0.00001 -0.00014 1.91938 A14 1.91903 0.00000 -0.00003 0.00008 0.00005 1.91907 A15 1.89340 0.00000 0.00001 0.00004 0.00005 1.89345 A16 1.92956 0.00000 -0.00002 -0.00002 -0.00004 1.92952 A17 1.87649 0.00001 -0.00003 0.00008 0.00004 1.87654 A18 1.92969 -0.00001 -0.00015 0.00002 -0.00013 1.92956 A19 1.93083 0.00000 0.00012 -0.00004 0.00008 1.93091 A20 1.91007 0.00000 0.00007 0.00000 0.00006 1.91013 A21 1.91030 0.00000 0.00001 -0.00006 -0.00005 1.91026 A22 1.90615 0.00000 -0.00002 0.00001 -0.00001 1.90614 A23 1.97226 0.00004 0.00609 -0.00028 0.00582 1.97808 D1 -3.09504 -0.00055 0.00204 0.00026 0.00238 -3.09266 D2 0.04659 -0.00058 0.00232 0.00022 0.00255 0.04914 D3 0.03933 -0.00122 -0.00065 0.00002 -0.00072 0.03861 D4 3.13932 -0.00003 0.00035 0.00005 0.00036 3.13968 D5 0.00684 -0.00003 0.00008 -0.00017 -0.00014 0.00670 D6 -0.00230 0.00000 0.00009 0.00008 0.00020 -0.00210 D7 -3.13479 -0.00001 -0.00018 -0.00014 -0.00029 -3.13508 D8 3.07813 0.00004 -0.02365 -0.00186 -0.02549 3.05264 D9 -0.05435 0.00004 -0.02392 -0.00208 -0.02599 -0.08034 D10 -2.07272 -0.00014 -0.00134 -0.00052 -0.00186 -2.07458 D11 0.02042 -0.00014 -0.00128 -0.00047 -0.00176 0.01867 D12 2.12813 -0.00014 -0.00135 -0.00055 -0.00190 2.12623 D13 1.06891 -0.00017 -0.00108 -0.00055 -0.00170 1.06721 D14 -3.12113 -0.00017 -0.00102 -0.00050 -0.00160 -3.12273 D15 -1.01343 -0.00017 -0.00109 -0.00058 -0.00174 -1.01517 D16 -2.06653 0.00031 0.00120 -0.00034 0.00093 -2.06560 D17 0.02661 0.00031 0.00125 -0.00030 0.00103 0.02764 D18 2.13432 0.00031 0.00119 -0.00038 0.00089 2.13521 D19 1.36049 -0.00033 -0.00753 0.00069 -0.00689 1.35360 D20 1.42576 0.00005 0.01798 0.00273 0.02071 1.44647 D21 -1.77455 0.00026 -0.00486 0.00087 -0.00394 -1.77850 D22 0.00894 0.00000 0.00135 0.00067 0.00202 0.01096 D23 2.09311 0.00000 0.00133 0.00072 0.00205 2.09516 D24 -2.07617 0.00000 0.00129 0.00071 0.00200 -2.07417 D25 -3.12361 0.00000 0.00108 0.00044 0.00153 -3.12208 D26 -1.03943 0.00000 0.00106 0.00050 0.00156 -1.03788 D27 1.07447 0.00000 0.00102 0.00049 0.00151 1.07598 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012144 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-6.243990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055185 -0.245395 0.052426 2 8 0 0.293897 0.921853 -0.279058 3 7 0 1.014596 -1.051725 0.529806 4 1 0 0.779544 -1.985509 0.787041 5 6 0 -1.328462 -0.852138 -0.053823 6 1 0 -1.675118 -1.151298 0.929127 7 1 0 -1.990208 -0.105880 -0.466458 8 1 0 -1.300227 -1.729654 -0.690259 9 6 0 2.401042 -0.609957 0.699608 10 1 0 2.453245 0.420631 0.389961 11 1 0 2.701312 -0.690305 1.736706 12 1 0 3.068484 -1.204353 0.088308 13 8 0 -2.074865 1.950111 -1.111839 14 1 0 -2.014110 2.072610 -2.072069 15 1 0 -1.006311 1.739923 -0.758128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236662 0.000000 3 N 1.341092 2.251372 0.000000 4 H 2.022956 3.134514 0.996681 0.000000 5 C 1.514564 2.414503 2.422886 2.536784 0.000000 6 H 2.140844 3.103979 2.721016 2.596432 1.084369 7 H 2.114791 2.511671 3.303939 3.574324 1.079387 8 H 2.142836 3.121027 2.703063 2.563849 1.084381 9 C 2.460649 2.782856 1.464999 2.128155 3.812546 10 H 2.511616 2.315512 2.063274 2.957780 4.014747 11 H 3.168080 3.529590 2.105289 2.504518 4.412625 12 H 3.162414 3.514833 2.106342 2.517475 4.413320 13 O 3.273052 2.713277 4.609857 5.219435 3.086926 14 H 3.764121 3.141023 5.069939 5.696257 3.619058 15 H 2.392751 1.609126 3.679149 4.410858 2.705292 6 7 8 9 10 6 H 0.000000 7 H 1.771959 0.000000 8 H 1.759957 1.778427 0.000000 9 C 4.118350 4.571311 4.109117 0.000000 10 H 4.450286 4.555760 4.458604 1.077366 0.000000 11 H 4.474130 5.215923 4.794030 1.082678 1.763360 12 H 4.817837 5.206225 4.468528 1.082808 1.763544 13 O 3.734177 2.156567 3.783975 5.465256 5.009839 14 H 4.417655 2.706358 4.108070 5.862757 5.361706 15 H 3.413691 2.111898 3.482665 4.388278 3.876489 11 12 13 14 15 11 H 0.000000 12 H 1.765298 0.000000 13 O 6.156124 6.151832 0.000000 14 H 6.661506 6.421719 0.969917 0.000000 15 H 5.086912 5.097958 1.145031 1.689017 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220792 0.238846 -0.003652 2 8 0 -0.269519 -0.896298 -0.023063 3 7 0 1.547738 0.432136 0.015869 4 1 0 1.901860 1.363686 0.029505 5 6 0 -0.631564 1.490797 -0.000149 6 1 0 -0.419912 2.082054 -0.884160 7 1 0 -1.668128 1.189786 0.002212 8 1 0 -0.406957 2.089348 0.875734 9 6 0 2.504535 -0.677229 0.007340 10 1 0 1.938589 -1.593319 -0.027335 11 1 0 3.147699 -0.617849 -0.861570 12 1 0 3.113146 -0.663086 0.902810 13 8 0 -2.958192 -0.536365 -0.080979 14 1 0 -3.305457 -0.820219 0.779005 15 1 0 -1.875902 -0.908529 -0.116178 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8633325 1.6620134 1.3658464 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7426910003 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000021 0.000052 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221426414 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002657 -0.000047642 -0.000092157 2 8 0.000000713 -0.000004497 -0.000015037 3 7 -0.000000940 0.000037216 0.000076817 4 1 0.000004116 -0.000002317 0.000000897 5 6 0.000005593 0.000005443 -0.000010599 6 1 -0.000001226 -0.000001276 -0.000000350 7 1 0.000000279 -0.000000978 0.000001934 8 1 -0.000002398 -0.000000489 0.000000675 9 6 0.000003733 -0.000002550 0.000000093 10 1 -0.000001567 -0.000000450 -0.000000166 11 1 -0.000002069 0.000000475 0.000000870 12 1 -0.000001535 -0.000000224 -0.000000063 13 8 0.079063003 -0.015516410 0.026195315 14 1 -0.000012391 -0.000009473 -0.000004780 15 1 -0.079057969 0.015543174 -0.026153448 ------------------------------------------------------------------- Cartesian Forces: Max 0.079063003 RMS 0.017859754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075525336 RMS 0.009921960 Search for a local minimum. Step number 61 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 46 48 54 55 56 57 58 59 60 61 DE= -7.61D-07 DEPred=-6.24D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.37D-02 DXMaxT set to 3.39D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00043 0.00049 0.00173 0.00627 0.00797 Eigenvalues --- 0.01242 0.01712 0.01916 0.03571 0.05882 Eigenvalues --- 0.06485 0.06674 0.07512 0.07915 0.13296 Eigenvalues --- 0.15332 0.15978 0.16381 0.16908 0.17922 Eigenvalues --- 0.18427 0.19363 0.20346 0.23593 0.24280 Eigenvalues --- 0.32349 0.35692 0.35829 0.35906 0.36287 Eigenvalues --- 0.36328 0.37221 0.37550 0.44368 0.47618 Eigenvalues --- 0.51053 0.57056 0.892301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.02373087D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.73107 -1.66621 1.49098 -0.52191 -0.03393 Iteration 1 RMS(Cart)= 0.00122569 RMS(Int)= 0.00003312 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33695 0.00069 -0.00003 0.00006 0.00002 2.33698 R2 2.53430 0.00001 0.00003 -0.00006 -0.00003 2.53427 R3 2.86211 0.00000 -0.00022 0.00010 -0.00012 2.86199 R4 6.18517 -0.00771 0.00054 0.00015 0.00069 6.18586 R5 3.04081 0.00862 -0.00081 -0.00053 -0.00133 3.03948 R6 1.88345 0.00000 0.00002 -0.00001 0.00001 1.88347 R7 2.76845 0.00000 -0.00004 0.00004 0.00000 2.76845 R8 2.04916 0.00000 0.00000 -0.00003 -0.00003 2.04913 R9 2.03975 0.00000 0.00004 -0.00001 0.00002 2.03977 R10 2.04918 0.00000 0.00001 0.00001 0.00002 2.04920 R11 2.03593 0.00000 -0.00001 -0.00002 -0.00003 2.03590 R12 2.04596 0.00000 -0.00002 0.00002 0.00000 2.04597 R13 2.04621 0.00000 0.00001 0.00000 0.00001 2.04622 R14 1.83288 0.00000 -0.00005 0.00004 0.00000 1.83287 R15 2.16380 -0.07553 0.00000 0.00000 0.00000 2.16380 A1 2.12330 0.00769 -0.00019 -0.00001 -0.00015 2.12315 A2 2.13608 -0.00768 -0.00013 -0.00003 -0.00017 2.13592 A3 0.92372 -0.01534 -0.00051 -0.00024 -0.00072 0.92299 A4 2.02380 -0.00001 0.00032 0.00004 0.00032 2.02412 A5 3.04664 -0.00768 -0.00067 -0.00027 -0.00102 3.04562 A6 1.21241 0.00766 0.00038 0.00021 0.00057 1.21298 A7 1.98634 -0.00929 0.00053 0.00006 0.00058 1.98692 A8 2.07883 0.00000 0.00003 -0.00002 0.00001 2.07885 A9 2.13766 0.00000 -0.00001 0.00002 0.00001 2.13767 A10 2.06666 0.00000 -0.00001 -0.00001 -0.00002 2.06664 A11 1.91663 0.00000 0.00008 0.00014 0.00022 1.91685 A12 1.88592 0.00000 -0.00011 -0.00004 -0.00015 1.88576 A13 1.91938 0.00000 -0.00003 -0.00003 -0.00006 1.91932 A14 1.91907 0.00000 0.00006 0.00004 0.00010 1.91918 A15 1.89345 0.00000 -0.00001 -0.00001 -0.00003 1.89343 A16 1.92952 0.00000 0.00001 -0.00009 -0.00008 1.92943 A17 1.87654 0.00000 0.00009 -0.00015 -0.00007 1.87647 A18 1.92956 0.00000 -0.00018 0.00023 0.00005 1.92961 A19 1.93091 0.00000 0.00001 -0.00006 -0.00004 1.93087 A20 1.91013 0.00000 0.00004 -0.00001 0.00002 1.91016 A21 1.91026 0.00000 0.00005 -0.00001 0.00004 1.91030 A22 1.90614 0.00000 0.00000 0.00000 0.00000 1.90614 A23 1.97808 0.00000 0.00093 -0.00074 0.00019 1.97827 D1 -3.09266 -0.00038 0.00126 0.00058 0.00184 -3.09082 D2 0.04914 -0.00053 0.00131 0.00076 0.00208 0.05122 D3 0.03861 -0.00131 -0.00017 0.00018 0.00000 0.03860 D4 3.13968 -0.00011 0.00002 0.00003 0.00005 3.13973 D5 0.00670 -0.00011 0.00004 0.00012 0.00016 0.00686 D6 -0.00210 0.00003 -0.00003 -0.00014 -0.00017 -0.00227 D7 -3.13508 0.00003 -0.00002 -0.00005 -0.00007 -3.13515 D8 3.05264 0.00008 -0.01132 -0.00305 -0.01437 3.03827 D9 -0.08034 0.00008 -0.01130 -0.00297 -0.01427 -0.09460 D10 -2.07458 -0.00013 -0.00128 -0.00141 -0.00269 -2.07727 D11 0.01867 -0.00013 -0.00122 -0.00131 -0.00253 0.01614 D12 2.12623 -0.00013 -0.00129 -0.00147 -0.00276 2.12347 D13 1.06721 -0.00028 -0.00122 -0.00124 -0.00247 1.06474 D14 -3.12273 -0.00028 -0.00116 -0.00114 -0.00231 -3.12504 D15 -1.01517 -0.00028 -0.00124 -0.00129 -0.00254 -1.01771 D16 -2.06560 0.00040 -0.00001 -0.00092 -0.00093 -2.06653 D17 0.02764 0.00040 0.00004 -0.00082 -0.00077 0.02687 D18 2.13521 0.00040 -0.00003 -0.00097 -0.00100 2.13421 D19 1.35360 -0.00037 -0.00156 0.00118 -0.00039 1.35321 D20 1.44647 0.00006 0.01059 0.00449 0.01508 1.46155 D21 -1.77850 0.00034 -0.00023 0.00170 0.00148 -1.77702 D22 0.01096 0.00000 -0.00018 0.00004 -0.00014 0.01082 D23 2.09516 0.00000 -0.00019 0.00006 -0.00012 2.09503 D24 -2.07417 0.00000 -0.00030 0.00018 -0.00012 -2.07429 D25 -3.12208 0.00000 -0.00016 0.00013 -0.00004 -3.12212 D26 -1.03788 0.00000 -0.00017 0.00015 -0.00002 -1.03790 D27 1.07598 0.00000 -0.00028 0.00026 -0.00002 1.07596 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003661 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-2.556543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055102 -0.246069 0.051904 2 8 0 0.293928 0.920766 -0.280995 3 7 0 1.014546 -1.051736 0.530291 4 1 0 0.779567 -1.985233 0.788656 5 6 0 -1.328559 -0.852674 -0.054042 6 1 0 -1.674667 -1.153118 0.928691 7 1 0 -1.990471 -0.105856 -0.465427 8 1 0 -1.300744 -1.729367 -0.691645 9 6 0 2.400927 -0.609630 0.699728 10 1 0 2.453014 0.420552 0.388770 11 1 0 2.701110 -0.688632 1.736958 12 1 0 3.068472 -1.204757 0.089245 13 8 0 -2.074148 1.951500 -1.110957 14 1 0 -2.014553 2.073608 -2.071307 15 1 0 -1.005518 1.739561 -0.758522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236674 0.000000 3 N 1.341077 2.251275 0.000000 4 H 2.022955 3.134458 0.996687 0.000000 5 C 1.514500 2.414345 2.423058 2.537129 0.000000 6 H 2.140933 3.104787 2.720453 2.595244 1.084353 7 H 2.114630 2.511264 3.303978 3.574619 1.079400 8 H 2.142744 3.120066 2.704234 2.566020 1.084390 9 C 2.460640 2.782692 1.464998 2.128145 3.812651 10 H 2.511543 2.315265 2.063213 2.957725 4.014658 11 H 3.168064 3.529422 2.105324 2.504551 4.412802 12 H 3.162417 3.514686 2.106312 2.517420 4.413431 13 O 3.273417 2.712754 4.610114 5.220162 3.088101 14 H 3.764624 3.140597 5.070654 5.697429 3.619817 15 H 2.392579 1.608421 3.678728 4.410712 2.705611 6 7 8 9 10 6 H 0.000000 7 H 1.772020 0.000000 8 H 1.759935 1.778394 0.000000 9 C 4.118042 4.571188 4.110000 0.000000 10 H 4.450360 4.555361 4.458716 1.077350 0.000000 11 H 4.473976 5.215464 4.795423 1.082680 1.763363 12 H 4.817126 5.206549 4.469346 1.082812 1.763557 13 O 3.736095 2.157875 3.784542 5.464821 5.008810 14 H 4.418968 2.707304 4.107993 5.863009 5.361318 15 H 3.414974 2.112250 3.482110 4.387375 3.875243 11 12 13 14 15 11 H 0.000000 12 H 1.765304 0.000000 13 O 6.154998 6.152153 0.000000 14 H 6.661106 6.422835 0.969914 0.000000 15 H 5.085532 5.097560 1.145032 1.689125 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220903 0.239329 -0.003120 2 8 0 -0.269895 -0.895640 -0.021194 3 7 0 1.547957 0.431886 0.015221 4 1 0 1.902626 1.363248 0.027841 5 6 0 -0.631113 1.491434 0.000269 6 1 0 -0.418376 2.083460 -0.882947 7 1 0 -1.667718 1.190513 0.001275 8 1 0 -0.407456 2.089195 0.876945 9 6 0 2.504133 -0.678012 0.006706 10 1 0 1.937601 -1.593766 -0.026745 11 1 0 3.146590 -0.619701 -0.862803 12 1 0 3.113517 -0.663475 0.901648 13 8 0 -2.958144 -0.536988 -0.082175 14 1 0 -3.306217 -0.819922 0.777783 15 1 0 -1.875487 -0.908235 -0.115723 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8600607 1.6621613 1.3658108 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7420473738 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000006 0.000069 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221426633 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058740 0.000002420 -0.000110688 2 8 0.000027990 -0.000002515 0.000003013 3 7 -0.000044983 -0.000005185 0.000092437 4 1 0.000003424 -0.000001314 -0.000001425 5 6 -0.000014589 0.000005401 0.000002840 6 1 -0.000000584 0.000000331 0.000001550 7 1 -0.000001268 -0.000005159 -0.000005767 8 1 -0.000000929 0.000000683 -0.000004332 9 6 0.000005797 -0.000008438 -0.000009983 10 1 0.000008275 0.000009032 -0.000002008 11 1 -0.000009257 -0.000001070 -0.000000622 12 1 -0.000000981 0.000005011 0.000002201 13 8 0.079011693 -0.015669598 0.026107926 14 1 0.000001250 -0.000011774 -0.000000766 15 1 -0.079044580 0.015682175 -0.026074378 ------------------------------------------------------------------- Cartesian Forces: Max 0.079044580 RMS 0.017853655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075458725 RMS 0.009914355 Search for a local minimum. Step number 62 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 46 48 54 55 56 57 58 59 60 61 62 DE= -2.19D-07 DEPred=-2.56D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 2.63D-02 DXMaxT set to 3.39D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00024 0.00052 0.00179 0.00593 0.00845 Eigenvalues --- 0.01231 0.01824 0.02459 0.03634 0.05750 Eigenvalues --- 0.06201 0.06499 0.07507 0.07915 0.13520 Eigenvalues --- 0.15433 0.15962 0.16413 0.16928 0.17891 Eigenvalues --- 0.18540 0.19383 0.20486 0.23639 0.24273 Eigenvalues --- 0.30997 0.35700 0.35826 0.35914 0.36240 Eigenvalues --- 0.36317 0.37224 0.37353 0.44513 0.47592 Eigenvalues --- 0.51370 0.56840 0.891581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-2.02067492D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17485 -0.40126 0.06052 0.73856 -0.57266 Iteration 1 RMS(Cart)= 0.00119181 RMS(Int)= 0.00002355 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00002284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002284 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33698 0.00072 -0.00005 0.00006 0.00001 2.33699 R2 2.53427 0.00000 0.00003 -0.00001 0.00001 2.53428 R3 2.86199 0.00002 -0.00008 0.00016 0.00008 2.86207 R4 6.18586 -0.00776 -0.00002 0.00042 0.00039 6.18625 R5 3.03948 0.00868 -0.00019 0.00065 0.00048 3.03996 R6 1.88347 0.00000 0.00000 -0.00001 0.00000 1.88346 R7 2.76845 0.00000 -0.00004 0.00004 0.00000 2.76845 R8 2.04913 0.00000 -0.00002 -0.00001 -0.00003 2.04911 R9 2.03977 0.00000 0.00000 -0.00001 0.00000 2.03977 R10 2.04920 0.00000 0.00003 0.00001 0.00004 2.04924 R11 2.03590 0.00001 -0.00001 0.00004 0.00003 2.03592 R12 2.04597 0.00000 0.00000 -0.00001 -0.00002 2.04595 R13 2.04622 0.00000 0.00001 -0.00002 -0.00001 2.04621 R14 1.83287 0.00000 -0.00002 0.00003 0.00001 1.83288 R15 2.16380 -0.07546 0.00000 0.00000 0.00000 2.16380 A1 2.12315 0.00774 0.00002 -0.00006 0.00004 2.12320 A2 2.13592 -0.00769 0.00000 -0.00001 -0.00004 2.13588 A3 0.92299 -0.01531 -0.00003 0.00005 0.00005 0.92305 A4 2.02412 -0.00005 -0.00001 0.00007 0.00000 2.02411 A5 3.04562 -0.00760 0.00004 -0.00003 -0.00013 3.04549 A6 1.21298 0.00762 0.00002 -0.00006 -0.00007 1.21291 A7 1.98692 -0.00927 -0.00005 0.00008 0.00000 1.98692 A8 2.07885 0.00000 0.00000 0.00005 0.00005 2.07889 A9 2.13767 0.00000 -0.00001 0.00001 0.00000 2.13767 A10 2.06664 0.00000 0.00001 -0.00005 -0.00004 2.06660 A11 1.91685 0.00000 0.00014 -0.00001 0.00013 1.91698 A12 1.88576 0.00001 0.00001 -0.00002 -0.00001 1.88576 A13 1.91932 0.00000 -0.00015 -0.00001 -0.00016 1.91917 A14 1.91918 0.00000 0.00011 0.00002 0.00013 1.91931 A15 1.89343 0.00000 -0.00004 0.00006 0.00003 1.89346 A16 1.92943 -0.00001 -0.00008 -0.00005 -0.00013 1.92931 A17 1.87647 0.00001 -0.00001 0.00009 0.00008 1.87655 A18 1.92961 -0.00002 -0.00004 -0.00011 -0.00015 1.92946 A19 1.93087 0.00000 0.00001 0.00007 0.00007 1.93094 A20 1.91016 0.00000 0.00001 0.00000 0.00001 1.91017 A21 1.91030 -0.00001 0.00003 -0.00007 -0.00004 1.91025 A22 1.90614 0.00000 0.00000 0.00003 0.00003 1.90617 A23 1.97827 -0.00002 0.00086 -0.00047 0.00039 1.97867 D1 -3.09082 -0.00033 0.00216 0.00002 0.00218 -3.08864 D2 0.05122 -0.00054 0.00232 -0.00017 0.00215 0.05336 D3 0.03860 -0.00140 -0.00003 -0.00020 -0.00023 0.03838 D4 3.13973 -0.00015 0.00006 0.00022 0.00028 3.14001 D5 0.00686 -0.00015 0.00009 -0.00030 -0.00021 0.00664 D6 -0.00227 0.00005 -0.00009 0.00040 0.00031 -0.00196 D7 -3.13515 0.00005 -0.00006 -0.00012 -0.00018 -3.13533 D8 3.03827 0.00010 -0.01812 -0.00159 -0.01970 3.01857 D9 -0.09460 0.00010 -0.01809 -0.00211 -0.02020 -0.11480 D10 -2.07727 -0.00013 -0.00264 -0.00002 -0.00265 -2.07992 D11 0.01614 -0.00012 -0.00241 -0.00001 -0.00242 0.01372 D12 2.12347 -0.00013 -0.00259 -0.00009 -0.00267 2.12080 D13 1.06474 -0.00033 -0.00249 -0.00020 -0.00268 1.06206 D14 -3.12504 -0.00032 -0.00226 -0.00019 -0.00245 -3.12749 D15 -1.01771 -0.00033 -0.00244 -0.00027 -0.00271 -1.02041 D16 -2.06653 0.00045 -0.00064 0.00001 -0.00063 -2.06716 D17 0.02687 0.00046 -0.00041 0.00001 -0.00040 0.02647 D18 2.13421 0.00045 -0.00059 -0.00006 -0.00065 2.13355 D19 1.35321 -0.00042 -0.00141 0.00136 -0.00005 1.35316 D20 1.46155 0.00005 0.01801 0.00329 0.02130 1.48285 D21 -1.77702 0.00038 0.00071 0.00139 0.00209 -1.77492 D22 0.01082 0.00000 -0.00017 0.00134 0.00116 0.01198 D23 2.09503 0.00000 -0.00019 0.00133 0.00114 2.09617 D24 -2.07429 0.00000 -0.00021 0.00133 0.00112 -2.07317 D25 -3.12212 0.00000 -0.00014 0.00081 0.00067 -3.12145 D26 -1.03790 0.00000 -0.00016 0.00081 0.00065 -1.03725 D27 1.07596 0.00000 -0.00018 0.00081 0.00063 1.07659 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004360 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-4.158967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055459 -0.246289 0.051125 2 8 0 0.294707 0.920028 -0.283303 3 7 0 1.014483 -1.051580 0.531005 4 1 0 0.779224 -1.984734 0.790347 5 6 0 -1.328380 -0.852644 -0.054493 6 1 0 -1.673954 -1.154125 0.928096 7 1 0 -1.990437 -0.105391 -0.464849 8 1 0 -1.300948 -1.728651 -0.693089 9 6 0 2.400984 -0.609722 0.700135 10 1 0 2.453368 0.420328 0.388741 11 1 0 2.701077 -0.688382 1.737407 12 1 0 3.068402 -1.205248 0.089913 13 8 0 -2.074270 1.952142 -1.109804 14 1 0 -2.016653 2.073594 -2.070363 15 1 0 -1.005055 1.739587 -0.759522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236680 0.000000 3 N 1.341083 2.251313 0.000000 4 H 2.022986 3.134505 0.996686 0.000000 5 C 1.514540 2.414359 2.423095 2.537198 0.000000 6 H 2.141054 3.105676 2.719539 2.593640 1.084340 7 H 2.114657 2.511240 3.304019 3.574698 1.079398 8 H 2.142683 3.119221 2.705190 2.567738 1.084410 9 C 2.460647 2.782748 1.465001 2.128122 3.812693 10 H 2.511639 2.315418 2.063284 2.957764 4.014789 11 H 3.168326 3.529996 2.105213 2.504191 4.412982 12 H 3.162109 3.514182 2.106362 2.517647 4.413261 13 O 3.273622 2.713008 4.610313 5.220344 3.088180 14 H 3.765132 3.141128 5.071648 5.698299 3.619436 15 H 2.392811 1.608677 3.678941 4.410931 2.705784 6 7 8 9 10 6 H 0.000000 7 H 1.772089 0.000000 8 H 1.759959 1.778332 0.000000 9 C 4.117458 4.571227 4.110641 0.000000 10 H 4.450235 4.555480 4.459076 1.077364 0.000000 11 H 4.473567 5.215373 4.796424 1.082672 1.763377 12 H 4.816130 5.206659 4.469705 1.082806 1.763537 13 O 3.736600 2.157877 3.784166 5.465063 5.009151 14 H 4.418865 2.706721 4.106846 5.864414 5.362982 15 H 3.415999 2.112286 3.481471 4.387590 3.875519 11 12 13 14 15 11 H 0.000000 12 H 1.765309 0.000000 13 O 6.154910 6.152683 0.000000 14 H 6.662177 6.424592 0.969920 0.000000 15 H 5.085775 5.097710 1.145032 1.689141 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220963 0.239263 -0.002413 2 8 0 -0.269834 -0.895736 -0.018963 3 7 0 1.548030 0.431921 0.014320 4 1 0 1.902693 1.363297 0.025987 5 6 0 -0.631146 1.491353 0.000763 6 1 0 -0.417535 2.084016 -0.881798 7 1 0 -1.667730 1.190367 0.000643 8 1 0 -0.408418 2.088482 0.878131 9 6 0 2.504265 -0.677932 0.006002 10 1 0 1.937840 -1.593783 -0.027050 11 1 0 3.146470 -0.619748 -0.863690 12 1 0 3.113865 -0.663112 0.900785 13 8 0 -2.958247 -0.537030 -0.083624 14 1 0 -3.307642 -0.818461 0.776297 15 1 0 -1.875594 -0.908485 -0.114956 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8605048 1.6619794 1.3657005 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7365581823 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221427062 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030858 0.000017450 -0.000090163 2 8 0.000026602 -0.000017800 -0.000000225 3 7 -0.000036894 0.000003135 0.000055808 4 1 -0.000003933 0.000000926 0.000001369 5 6 0.000005560 0.000003584 -0.000006232 6 1 -0.000000644 0.000000029 -0.000001115 7 1 -0.000001560 -0.000001846 0.000002308 8 1 -0.000001252 0.000000150 0.000001349 9 6 -0.000000127 0.000001919 0.000003952 10 1 -0.000001606 -0.000000752 -0.000000388 11 1 0.000003174 0.000001327 0.000000189 12 1 0.000001244 -0.000001155 -0.000000845 13 8 0.079071760 -0.015723181 0.025938942 14 1 0.000004220 -0.000009048 0.000004132 15 1 -0.079097401 0.015725262 -0.025909080 ------------------------------------------------------------------- Cartesian Forces: Max 0.079097401 RMS 0.017855823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075468367 RMS 0.009915943 Search for a local minimum. Step number 63 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 54 55 56 57 58 59 60 61 62 63 DE= -4.29D-07 DEPred=-4.16D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.62D-02 DXMaxT set to 3.39D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00031 0.00048 0.00184 0.00562 0.00839 Eigenvalues --- 0.01226 0.01838 0.02460 0.03814 0.05435 Eigenvalues --- 0.06058 0.06493 0.07512 0.07917 0.14533 Eigenvalues --- 0.15479 0.16012 0.16494 0.16964 0.17803 Eigenvalues --- 0.18715 0.19461 0.20443 0.23758 0.24349 Eigenvalues --- 0.30256 0.35703 0.35825 0.35917 0.36171 Eigenvalues --- 0.36341 0.37203 0.37330 0.44918 0.47589 Eigenvalues --- 0.51790 0.57477 0.884231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.02121957D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.56853 -0.24929 -0.93394 1.03865 -0.42395 Iteration 1 RMS(Cart)= 0.00134177 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000931 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33699 0.00070 0.00000 -0.00002 -0.00002 2.33697 R2 2.53428 -0.00001 0.00000 0.00001 0.00001 2.53429 R3 2.86207 0.00000 0.00009 -0.00012 -0.00003 2.86204 R4 6.18625 -0.00777 0.00010 -0.00049 -0.00040 6.18585 R5 3.03996 0.00868 0.00045 -0.00009 0.00037 3.04033 R6 1.88346 0.00000 -0.00001 0.00001 0.00000 1.88346 R7 2.76845 0.00000 0.00001 0.00000 0.00000 2.76845 R8 2.04911 0.00000 -0.00003 0.00001 -0.00002 2.04908 R9 2.03977 0.00000 -0.00002 0.00001 -0.00001 2.03975 R10 2.04924 0.00000 0.00004 -0.00002 0.00002 2.04926 R11 2.03592 0.00000 0.00001 -0.00001 -0.00001 2.03592 R12 2.04595 0.00000 0.00000 0.00000 0.00000 2.04596 R13 2.04621 0.00000 -0.00001 0.00001 0.00000 2.04621 R14 1.83288 0.00000 0.00002 -0.00003 -0.00001 1.83287 R15 2.16380 -0.07547 0.00000 0.00000 0.00000 2.16380 A1 2.12320 0.00777 0.00011 -0.00009 0.00005 2.12324 A2 2.13588 -0.00769 0.00002 0.00006 0.00008 2.13595 A3 0.92305 -0.01529 0.00017 0.00010 0.00029 0.92334 A4 2.02411 -0.00008 -0.00013 0.00003 -0.00012 2.02399 A5 3.04549 -0.00758 0.00016 0.00000 0.00011 3.04560 A6 1.21291 0.00761 -0.00014 -0.00004 -0.00019 1.21272 A7 1.98692 -0.00929 -0.00021 -0.00009 -0.00031 1.98661 A8 2.07889 0.00000 0.00001 -0.00002 -0.00001 2.07888 A9 2.13767 0.00000 0.00000 0.00000 0.00000 2.13766 A10 2.06660 0.00000 -0.00001 0.00003 0.00001 2.06661 A11 1.91698 0.00000 0.00015 -0.00005 0.00010 1.91708 A12 1.88576 0.00000 0.00003 0.00001 0.00004 1.88580 A13 1.91917 0.00000 -0.00016 0.00003 -0.00013 1.91904 A14 1.91931 0.00000 0.00012 -0.00003 0.00009 1.91940 A15 1.89346 0.00000 -0.00001 -0.00002 -0.00003 1.89343 A16 1.92931 0.00000 -0.00014 0.00006 -0.00007 1.92923 A17 1.87655 0.00000 -0.00003 0.00002 -0.00001 1.87654 A18 1.92946 0.00001 0.00001 0.00003 0.00004 1.92950 A19 1.93094 0.00000 0.00002 -0.00004 -0.00002 1.93092 A20 1.91017 0.00000 -0.00001 -0.00001 -0.00001 1.91016 A21 1.91025 0.00000 -0.00002 0.00003 0.00001 1.91026 A22 1.90617 0.00000 0.00002 -0.00002 0.00000 1.90616 A23 1.97867 -0.00002 -0.00025 -0.00011 -0.00036 1.97830 D1 -3.08864 -0.00022 0.00199 0.00015 0.00213 -3.08651 D2 0.05336 -0.00052 0.00207 0.00004 0.00211 0.05547 D3 0.03838 -0.00150 0.00001 0.00007 0.00010 0.03847 D4 3.14001 -0.00021 0.00016 -0.00023 -0.00006 3.13995 D5 0.00664 -0.00020 -0.00005 0.00002 -0.00003 0.00662 D6 -0.00196 0.00007 0.00009 -0.00013 -0.00004 -0.00200 D7 -3.13533 0.00007 -0.00012 0.00012 -0.00001 -3.13534 D8 3.01857 0.00013 -0.01636 -0.00093 -0.01729 3.00127 D9 -0.11480 0.00013 -0.01657 -0.00068 -0.01726 -0.13206 D10 -2.07992 -0.00012 -0.00276 0.00010 -0.00266 -2.08258 D11 0.01372 -0.00012 -0.00250 0.00004 -0.00247 0.01125 D12 2.12080 -0.00012 -0.00275 0.00013 -0.00261 2.11818 D13 1.06206 -0.00041 -0.00269 -0.00001 -0.00269 1.05937 D14 -3.12749 -0.00041 -0.00243 -0.00007 -0.00249 -3.12998 D15 -1.02041 -0.00041 -0.00267 0.00003 -0.00263 -1.02304 D16 -2.06716 0.00053 -0.00101 0.00007 -0.00095 -2.06811 D17 0.02647 0.00053 -0.00075 0.00001 -0.00075 0.02572 D18 2.13355 0.00053 -0.00099 0.00011 -0.00090 2.13266 D19 1.35316 -0.00048 0.00054 -0.00017 0.00038 1.35353 D20 1.48285 0.00005 0.01818 0.00057 0.01875 1.50160 D21 -1.77492 0.00043 0.00240 -0.00020 0.00219 -1.77274 D22 0.01198 0.00000 0.00047 -0.00104 -0.00057 0.01141 D23 2.09617 0.00000 0.00046 -0.00103 -0.00057 2.09560 D24 -2.07317 0.00000 0.00050 -0.00106 -0.00056 -2.07373 D25 -3.12145 0.00000 0.00026 -0.00080 -0.00054 -3.12198 D26 -1.03725 0.00000 0.00025 -0.00078 -0.00054 -1.03779 D27 1.07659 0.00000 0.00029 -0.00082 -0.00053 1.07607 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003602 0.001800 NO RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-3.114724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055801 -0.246281 0.050316 2 8 0 0.295500 0.919619 -0.285209 3 7 0 1.014389 -1.051413 0.531340 4 1 0 0.778704 -1.984209 0.791584 5 6 0 -1.328133 -0.852422 -0.055084 6 1 0 -1.673047 -1.155307 0.927292 7 1 0 -1.990463 -0.104659 -0.464052 8 1 0 -1.301085 -1.727550 -0.694922 9 6 0 2.400986 -0.609854 0.700480 10 1 0 2.453937 0.419683 0.387501 11 1 0 2.700564 -0.686998 1.738018 12 1 0 3.068454 -1.206611 0.091513 13 8 0 -2.074467 1.952450 -1.108460 14 1 0 -2.018354 2.072742 -2.069248 15 1 0 -1.004782 1.739724 -0.759721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236671 0.000000 3 N 1.341086 2.251337 0.000000 4 H 2.022983 3.134515 0.996686 0.000000 5 C 1.514526 2.414388 2.422994 2.537036 0.000000 6 H 2.141105 3.106550 2.718434 2.591637 1.084328 7 H 2.114670 2.511326 3.303980 3.574579 1.079391 8 H 2.142586 3.118405 2.705974 2.569260 1.084422 9 C 2.460649 2.782794 1.465003 2.128133 3.812617 10 H 2.511625 2.315453 2.063277 2.957767 4.014746 11 H 3.168176 3.529730 2.105245 2.504404 4.412820 12 H 3.162279 3.514548 2.106352 2.517481 4.413266 13 O 3.273412 2.713159 4.610116 5.219966 3.087706 14 H 3.764644 3.141084 5.071581 5.697960 3.617990 15 H 2.392742 1.608872 3.678904 4.410788 2.705604 6 7 8 9 10 6 H 0.000000 7 H 1.772132 0.000000 8 H 1.759941 1.778290 0.000000 9 C 4.116638 4.571234 4.111170 0.000000 10 H 4.450165 4.555521 4.458973 1.077361 0.000000 11 H 4.472702 5.214783 4.797409 1.082674 1.763367 12 H 4.814872 5.207264 4.470204 1.082808 1.763540 13 O 3.736787 2.157317 3.783059 5.465103 5.009363 14 H 4.418008 2.705274 4.104323 5.865005 5.363731 15 H 3.416694 2.112046 3.480515 4.387706 3.875741 11 12 13 14 15 11 H 0.000000 12 H 1.765310 0.000000 13 O 6.153864 6.153799 0.000000 14 H 6.661804 6.426404 0.969914 0.000000 15 H 5.085005 5.098700 1.145032 1.689109 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220892 0.239056 -0.001781 2 8 0 -0.269680 -0.896049 -0.017009 3 7 0 1.547928 0.432063 0.013625 4 1 0 1.902355 1.363542 0.024194 5 6 0 -0.631371 1.491025 0.001147 6 1 0 -0.416731 2.084408 -0.880665 7 1 0 -1.667923 1.189952 -0.000370 8 1 0 -0.409755 2.087495 0.879259 9 6 0 2.504433 -0.677560 0.005360 10 1 0 1.938190 -1.593584 -0.025865 11 1 0 3.145501 -0.620278 -0.865234 12 1 0 3.115192 -0.661518 0.899334 13 8 0 -2.958116 -0.536975 -0.084871 14 1 0 -3.308143 -0.816644 0.775362 15 1 0 -1.875532 -0.908753 -0.114713 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8620592 1.6619689 1.3657566 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7396494319 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000002 -0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221427380 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027793 -0.000002675 -0.000056574 2 8 0.000013096 -0.000007135 -0.000006144 3 7 -0.000017852 0.000010169 0.000047037 4 1 -0.000001914 0.000001856 -0.000000159 5 6 -0.000008549 0.000000079 -0.000002771 6 1 -0.000000647 -0.000000156 -0.000000823 7 1 -0.000001156 -0.000003734 -0.000001201 8 1 -0.000000242 -0.000000696 -0.000001450 9 6 0.000000439 -0.000003348 0.000000038 10 1 -0.000001153 0.000002342 -0.000000406 11 1 0.000000961 0.000000323 0.000000069 12 1 0.000000557 0.000000272 0.000000124 13 8 0.079112238 -0.015732590 0.025834532 14 1 0.000007499 -0.000002606 -0.000003596 15 1 -0.079131070 0.015737901 -0.025808674 ------------------------------------------------------------------- Cartesian Forces: Max 0.079131070 RMS 0.017856954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075473352 RMS 0.009916967 Search for a local minimum. Step number 64 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 54 55 56 57 58 59 60 61 62 63 64 DE= -3.18D-07 DEPred=-3.11D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.17D-02 DXMaxT set to 3.39D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 -1 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.00046 0.00179 0.00520 0.00826 Eigenvalues --- 0.01228 0.01807 0.02376 0.03716 0.05186 Eigenvalues --- 0.05950 0.06493 0.07506 0.07916 0.14487 Eigenvalues --- 0.15473 0.16020 0.16467 0.16984 0.17819 Eigenvalues --- 0.18622 0.19466 0.20394 0.23690 0.24193 Eigenvalues --- 0.30096 0.35708 0.35824 0.35925 0.36119 Eigenvalues --- 0.36360 0.37181 0.37296 0.45145 0.47602 Eigenvalues --- 0.52107 0.57232 0.883761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-2.02154016D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40967 -0.10318 -0.34681 0.11203 -0.07170 Iteration 1 RMS(Cart)= 0.00089190 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33697 0.00071 0.00000 0.00000 0.00000 2.33697 R2 2.53429 0.00000 0.00001 -0.00001 0.00000 2.53429 R3 2.86204 0.00001 0.00002 0.00005 0.00007 2.86211 R4 6.18585 -0.00776 -0.00011 0.00011 0.00000 6.18585 R5 3.04033 0.00868 0.00026 0.00013 0.00038 3.04071 R6 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 R7 2.76845 0.00000 0.00000 0.00000 0.00000 2.76846 R8 2.04908 0.00000 -0.00002 0.00000 -0.00002 2.04906 R9 2.03975 0.00000 0.00000 -0.00001 -0.00001 2.03974 R10 2.04926 0.00000 0.00002 0.00001 0.00003 2.04929 R11 2.03592 0.00000 0.00001 0.00000 0.00001 2.03593 R12 2.04596 0.00000 -0.00001 0.00000 0.00000 2.04596 R13 2.04621 0.00000 0.00000 0.00000 0.00000 2.04621 R14 1.83287 0.00000 0.00000 0.00002 0.00002 1.83289 R15 2.16380 -0.07547 0.00000 0.00000 0.00000 2.16380 A1 2.12324 0.00779 0.00003 0.00003 0.00007 2.12331 A2 2.13595 -0.00769 0.00002 0.00000 0.00002 2.13597 A3 0.92334 -0.01529 0.00015 0.00000 0.00017 0.92351 A4 2.02399 -0.00010 -0.00005 -0.00002 -0.00009 2.02390 A5 3.04560 -0.00757 0.00001 0.00003 0.00002 3.04562 A6 1.21272 0.00761 -0.00011 -0.00001 -0.00012 1.21259 A7 1.98661 -0.00928 -0.00014 -0.00005 -0.00018 1.98643 A8 2.07888 0.00000 0.00001 -0.00002 -0.00001 2.07887 A9 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A10 2.06661 0.00000 -0.00001 0.00002 0.00001 2.06662 A11 1.91708 0.00000 0.00008 0.00001 0.00009 1.91718 A12 1.88580 0.00000 0.00002 0.00003 0.00005 1.88584 A13 1.91904 0.00000 -0.00011 -0.00001 -0.00012 1.91892 A14 1.91940 0.00000 0.00008 -0.00001 0.00007 1.91948 A15 1.89343 0.00000 0.00000 -0.00001 -0.00001 1.89342 A16 1.92923 0.00000 -0.00007 -0.00002 -0.00008 1.92915 A17 1.87654 0.00000 0.00003 -0.00005 -0.00002 1.87652 A18 1.92950 0.00000 -0.00004 0.00004 0.00000 1.92949 A19 1.93092 0.00000 0.00002 0.00001 0.00003 1.93095 A20 1.91016 0.00000 0.00000 0.00001 0.00001 1.91017 A21 1.91026 0.00000 -0.00002 0.00000 -0.00001 1.91025 A22 1.90616 0.00000 0.00001 0.00000 0.00000 1.90617 A23 1.97830 -0.00001 0.00038 -0.00010 0.00028 1.97859 D1 -3.08651 -0.00015 0.00164 0.00000 0.00163 -3.08487 D2 0.05547 -0.00052 0.00162 0.00004 0.00166 0.05713 D3 0.03847 -0.00160 -0.00008 -0.00001 -0.00009 0.03838 D4 3.13995 -0.00025 0.00008 -0.00003 0.00005 3.14000 D5 0.00662 -0.00025 -0.00009 -0.00001 -0.00010 0.00652 D6 -0.00200 0.00009 0.00010 -0.00007 0.00003 -0.00197 D7 -3.13534 0.00009 -0.00008 -0.00004 -0.00012 -3.13546 D8 3.00127 0.00015 -0.01437 -0.00012 -0.01450 2.98678 D9 -0.13206 0.00015 -0.01455 -0.00010 -0.01464 -0.14670 D10 -2.08258 -0.00012 -0.00193 -0.00006 -0.00199 -2.08457 D11 0.01125 -0.00012 -0.00178 -0.00004 -0.00182 0.00943 D12 2.11818 -0.00012 -0.00191 -0.00005 -0.00196 2.11622 D13 1.05937 -0.00047 -0.00195 -0.00002 -0.00197 1.05740 D14 -3.12998 -0.00047 -0.00179 -0.00001 -0.00180 -3.13178 D15 -1.02304 -0.00047 -0.00193 -0.00001 -0.00194 -1.02499 D16 -2.06811 0.00059 -0.00048 -0.00002 -0.00050 -2.06861 D17 0.02572 0.00059 -0.00033 0.00000 -0.00033 0.02539 D18 2.13266 0.00059 -0.00046 -0.00001 -0.00047 2.13218 D19 1.35353 -0.00053 -0.00034 0.00000 -0.00034 1.35319 D20 1.50160 0.00005 0.01509 0.00009 0.01518 1.51678 D21 -1.77274 0.00048 0.00120 0.00004 0.00123 -1.77150 D22 0.01141 0.00000 0.00027 0.00038 0.00066 0.01206 D23 2.09560 0.00000 0.00027 0.00038 0.00065 2.09625 D24 -2.07373 0.00000 0.00026 0.00041 0.00067 -2.07306 D25 -3.12198 0.00000 0.00010 0.00041 0.00051 -3.12147 D26 -1.03779 0.00000 0.00009 0.00041 0.00050 -1.03729 D27 1.07607 0.00000 0.00009 0.00043 0.00052 1.07659 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-2.475628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056098 -0.246339 0.049714 2 8 0 0.296135 0.919172 -0.286912 3 7 0 1.014326 -1.051264 0.531802 4 1 0 0.778307 -1.983748 0.792854 5 6 0 -1.327954 -0.852338 -0.055461 6 1 0 -1.672457 -1.156033 0.926797 7 1 0 -1.990455 -0.104302 -0.463634 8 1 0 -1.301155 -1.726957 -0.696027 9 6 0 2.401027 -0.609964 0.700788 10 1 0 2.454208 0.419428 0.387357 11 1 0 2.700551 -0.686724 1.738369 12 1 0 3.068392 -1.207122 0.092099 13 8 0 -2.074650 1.952711 -1.107579 14 1 0 -2.019826 2.072712 -2.068487 15 1 0 -1.004540 1.739680 -0.760333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236670 0.000000 3 N 1.341086 2.251379 0.000000 4 H 2.022976 3.134538 0.996684 0.000000 5 C 1.514562 2.414433 2.422958 2.536940 0.000000 6 H 2.141196 3.107237 2.717683 2.590231 1.084317 7 H 2.114729 2.511419 3.303988 3.574510 1.079384 8 H 2.142545 3.117806 2.706580 2.570383 1.084437 9 C 2.460653 2.782872 1.465005 2.128139 3.812605 10 H 2.511609 2.315526 2.063264 2.957756 4.014751 11 H 3.168379 3.530139 2.105244 2.504255 4.412948 12 H 3.162091 3.514283 2.106376 2.517676 4.413106 13 O 3.273413 2.713359 4.610120 5.219839 3.087524 14 H 3.764869 3.141392 5.072160 5.698394 3.617579 15 H 2.392781 1.609073 3.678967 4.410765 2.705550 6 7 8 9 10 6 H 0.000000 7 H 1.772162 0.000000 8 H 1.759937 1.778244 0.000000 9 C 4.116132 4.571289 4.111559 0.000000 10 H 4.449993 4.555602 4.459085 1.077365 0.000000 11 H 4.472371 5.214746 4.798127 1.082673 1.763375 12 H 4.814040 5.207397 4.470382 1.082810 1.763537 13 O 3.736942 2.157095 3.782543 5.465270 5.009625 14 H 4.417826 2.704775 4.103367 5.865968 5.364840 15 H 3.417261 2.111949 3.479898 4.387891 3.875977 11 12 13 14 15 11 H 0.000000 12 H 1.765312 0.000000 13 O 6.153746 6.154239 0.000000 14 H 6.662478 6.427707 0.969923 0.000000 15 H 5.085140 5.098928 1.145031 1.689078 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220896 0.238911 -0.001273 2 8 0 -0.269594 -0.896242 -0.015380 3 7 0 1.547913 0.432129 0.012989 4 1 0 1.902197 1.363669 0.022719 5 6 0 -0.631464 1.490858 0.001517 6 1 0 -0.416173 2.084736 -0.879790 7 1 0 -1.668003 1.189775 -0.000856 8 1 0 -0.410529 2.086860 0.880137 9 6 0 2.504583 -0.677356 0.004840 10 1 0 1.938444 -1.593465 -0.025942 11 1 0 3.145412 -0.620264 -0.865941 12 1 0 3.115577 -0.660966 0.898649 13 8 0 -2.958128 -0.536898 -0.085917 14 1 0 -3.309062 -0.815710 0.774234 15 1 0 -1.875576 -0.908887 -0.114260 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8629182 1.6618647 1.3657185 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7376683842 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000008 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221427627 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001570 -0.000012923 -0.000044730 2 8 0.000007146 -0.000012273 -0.000007226 3 7 -0.000003061 0.000017351 0.000039596 4 1 -0.000001687 0.000000446 -0.000000520 5 6 0.000001068 -0.000001646 -0.000004401 6 1 0.000000394 0.000000263 0.000000322 7 1 -0.000000228 0.000000862 -0.000000098 8 1 0.000001470 0.000000449 -0.000000045 9 6 -0.000002675 0.000001829 -0.000002356 10 1 0.000001326 0.000000632 -0.000000048 11 1 -0.000001519 -0.000000698 -0.000000385 12 1 0.000000883 0.000000346 0.000000224 13 8 0.079161690 -0.015755557 0.025711410 14 1 0.000003380 -0.000001170 0.000002269 15 1 -0.079166618 0.015762090 -0.025694012 ------------------------------------------------------------------- Cartesian Forces: Max 0.079166618 RMS 0.017858624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075475557 RMS 0.009917719 Search for a local minimum. Step number 65 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 55 56 57 58 59 60 61 62 63 64 65 DE= -2.47D-07 DEPred=-2.48D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.62D-02 DXMaxT set to 3.39D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 -1 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00032 0.00045 0.00179 0.00487 0.00828 Eigenvalues --- 0.01226 0.01822 0.02398 0.03728 0.04942 Eigenvalues --- 0.05918 0.06486 0.07504 0.07916 0.14606 Eigenvalues --- 0.15486 0.16031 0.16502 0.16981 0.17826 Eigenvalues --- 0.18641 0.19491 0.20386 0.23742 0.24155 Eigenvalues --- 0.30131 0.35706 0.35824 0.35926 0.36107 Eigenvalues --- 0.36356 0.37168 0.37280 0.45065 0.47605 Eigenvalues --- 0.51858 0.56889 0.883351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-2.02182752D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23425 -0.06150 -0.02410 0.00747 -0.15613 Iteration 1 RMS(Cart)= 0.00075418 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33697 0.00070 0.00000 0.00000 0.00000 2.33697 R2 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R3 2.86211 0.00000 0.00000 -0.00003 -0.00002 2.86209 R4 6.18585 -0.00777 0.00010 -0.00021 -0.00011 6.18575 R5 3.04071 0.00868 0.00002 -0.00004 -0.00002 3.04068 R6 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 R7 2.76846 0.00000 0.00000 -0.00001 0.00000 2.76846 R8 2.04906 0.00000 -0.00002 0.00000 -0.00001 2.04905 R9 2.03974 0.00000 0.00000 0.00000 0.00000 2.03974 R10 2.04929 0.00000 0.00002 0.00000 0.00002 2.04930 R11 2.03593 0.00000 0.00000 0.00000 0.00000 2.03592 R12 2.04596 0.00000 0.00000 0.00000 0.00000 2.04595 R13 2.04621 0.00000 0.00000 0.00000 0.00000 2.04622 R14 1.83289 0.00000 0.00000 -0.00001 -0.00001 1.83288 R15 2.16380 -0.07548 0.00000 0.00000 0.00000 2.16380 A1 2.12331 0.00782 0.00001 -0.00004 -0.00002 2.12329 A2 2.13597 -0.00770 -0.00001 0.00002 0.00001 2.13598 A3 0.92351 -0.01528 -0.00002 0.00003 0.00003 0.92354 A4 2.02390 -0.00012 0.00001 0.00002 0.00001 2.02391 A5 3.04562 -0.00756 -0.00015 -0.00001 -0.00018 3.04544 A6 1.21259 0.00760 0.00002 0.00000 0.00000 1.21259 A7 1.98643 -0.00929 0.00000 -0.00002 -0.00002 1.98641 A8 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A9 2.13766 0.00000 0.00000 -0.00001 -0.00001 2.13765 A10 2.06662 0.00000 0.00000 0.00001 0.00001 2.06663 A11 1.91718 0.00000 0.00009 -0.00001 0.00008 1.91726 A12 1.88584 0.00000 -0.00001 -0.00001 -0.00001 1.88583 A13 1.91892 0.00000 -0.00008 -0.00001 -0.00009 1.91883 A14 1.91948 0.00000 0.00007 0.00000 0.00007 1.91955 A15 1.89342 0.00000 -0.00001 0.00001 0.00000 1.89342 A16 1.92915 0.00000 -0.00006 0.00002 -0.00005 1.92910 A17 1.87652 0.00000 -0.00001 0.00002 0.00002 1.87653 A18 1.92949 0.00000 -0.00001 -0.00003 -0.00004 1.92946 A19 1.93095 0.00000 0.00001 0.00001 0.00002 1.93097 A20 1.91017 0.00000 0.00001 0.00000 0.00001 1.91017 A21 1.91025 0.00000 0.00000 0.00000 -0.00001 1.91024 A22 1.90617 0.00000 0.00000 0.00000 0.00000 1.90617 A23 1.97859 -0.00001 0.00009 0.00022 0.00031 1.97890 D1 -3.08487 -0.00008 0.00136 0.00002 0.00138 -3.08349 D2 0.05713 -0.00051 0.00140 0.00001 0.00140 0.05853 D3 0.03838 -0.00167 -0.00004 0.00000 -0.00005 0.03834 D4 3.14000 -0.00029 0.00005 0.00001 0.00006 3.14006 D5 0.00652 -0.00029 -0.00004 0.00000 -0.00003 0.00649 D6 -0.00197 0.00011 0.00002 0.00002 0.00004 -0.00193 D7 -3.13546 0.00011 -0.00007 0.00001 -0.00005 -3.13551 D8 2.98678 0.00018 -0.01156 -0.00014 -0.01170 2.97508 D9 -0.14670 0.00018 -0.01164 -0.00015 -0.01179 -0.15849 D10 -2.08457 -0.00012 -0.00174 0.00008 -0.00166 -2.08623 D11 0.00943 -0.00012 -0.00161 0.00008 -0.00153 0.00789 D12 2.11622 -0.00012 -0.00174 0.00009 -0.00165 2.11457 D13 1.05740 -0.00053 -0.00171 0.00007 -0.00164 1.05576 D14 -3.13178 -0.00053 -0.00158 0.00007 -0.00152 -3.13330 D15 -1.02499 -0.00053 -0.00171 0.00008 -0.00164 -1.02662 D16 -2.06861 0.00065 -0.00052 0.00009 -0.00042 -2.06903 D17 0.02539 0.00065 -0.00039 0.00008 -0.00030 0.02509 D18 2.13218 0.00065 -0.00052 0.00010 -0.00042 2.13177 D19 1.35319 -0.00057 -0.00008 -0.00032 -0.00041 1.35278 D20 1.51678 0.00005 0.01231 -0.00016 0.01216 1.52893 D21 -1.77150 0.00052 0.00121 -0.00031 0.00090 -1.77060 D22 0.01206 0.00000 0.00021 0.00000 0.00021 0.01227 D23 2.09625 0.00000 0.00020 0.00000 0.00021 2.09646 D24 -2.07306 0.00000 0.00021 -0.00001 0.00020 -2.07287 D25 -3.12147 0.00000 0.00012 0.00000 0.00012 -3.12136 D26 -1.03729 0.00000 0.00012 0.00000 0.00012 -1.03717 D27 1.07659 0.00000 0.00012 -0.00002 0.00010 1.07669 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002671 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-1.391024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056255 -0.246512 0.049209 2 8 0 0.296560 0.918683 -0.288325 3 7 0 1.014268 -1.051184 0.532144 4 1 0 0.778071 -1.983433 0.793874 5 6 0 -1.327859 -0.852375 -0.055759 6 1 0 -1.672007 -1.156760 0.926402 7 1 0 -1.990475 -0.104061 -0.463237 8 1 0 -1.301287 -1.726550 -0.696956 9 6 0 2.401007 -0.609956 0.700988 10 1 0 2.454374 0.419225 0.386894 11 1 0 2.700377 -0.686087 1.738658 12 1 0 3.068376 -1.207596 0.092776 13 8 0 -2.074626 1.953000 -1.106797 14 1 0 -2.020832 2.072914 -2.067771 15 1 0 -1.004199 1.739606 -0.760751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236671 0.000000 3 N 1.341086 2.251366 0.000000 4 H 2.022978 3.134531 0.996685 0.000000 5 C 1.514550 2.414430 2.422956 2.536950 0.000000 6 H 2.141240 3.107778 2.717105 2.589177 1.084310 7 H 2.114710 2.511400 3.303983 3.574523 1.079384 8 H 2.142474 3.117266 2.707138 2.571437 1.084445 9 C 2.460644 2.782835 1.465003 2.128142 3.812595 10 H 2.511615 2.315500 2.063275 2.957767 4.014747 11 H 3.168413 3.530196 2.105216 2.504193 4.412966 12 H 3.162033 3.514152 2.106388 2.517729 4.413064 13 O 3.273355 2.713343 4.610045 5.219764 3.087470 14 H 3.765054 3.141493 5.072610 5.698844 3.617418 15 H 2.392753 1.609061 3.678899 4.410711 2.705575 6 7 8 9 10 6 H 0.000000 7 H 1.772200 0.000000 8 H 1.759938 1.778222 0.000000 9 C 4.115732 4.571265 4.111935 0.000000 10 H 4.449923 4.555572 4.459155 1.077365 0.000000 11 H 4.472028 5.214517 4.798758 1.082671 1.763377 12 H 4.813393 5.207583 4.470676 1.082810 1.763533 13 O 3.737193 2.157024 3.782210 5.465173 5.009532 14 H 4.417867 2.704565 4.102780 5.866555 5.365401 15 H 3.417805 2.111958 3.479450 4.387773 3.875852 11 12 13 14 15 11 H 0.000000 12 H 1.765311 0.000000 13 O 6.153214 6.154576 0.000000 14 H 6.662641 6.428821 0.969920 0.000000 15 H 5.084773 5.099057 1.145031 1.689063 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220888 0.238910 -0.000838 2 8 0 -0.269571 -0.896269 -0.014009 3 7 0 1.547912 0.432152 0.012482 4 1 0 1.902192 1.363702 0.021524 5 6 0 -0.631493 1.490829 0.001820 6 1 0 -0.415638 2.085111 -0.879068 7 1 0 -1.668021 1.189711 -0.001292 8 1 0 -0.411135 2.086434 0.880864 9 6 0 2.504577 -0.677334 0.004385 10 1 0 1.938441 -1.593466 -0.025720 11 1 0 3.144979 -0.620603 -0.866731 12 1 0 3.116007 -0.660550 0.897889 13 8 0 -2.958031 -0.536938 -0.086788 14 1 0 -3.309745 -0.815165 0.773229 15 1 0 -1.875478 -0.909014 -0.113903 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8630133 1.6618931 1.3657401 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7387407052 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000005 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221427763 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006211 -0.000006631 -0.000032519 2 8 0.000003890 -0.000009751 -0.000008642 3 7 -0.000004568 0.000014558 0.000029485 4 1 -0.000000927 0.000000819 -0.000000197 5 6 -0.000002126 -0.000002644 -0.000003788 6 1 0.000000426 0.000000348 -0.000000992 7 1 -0.000000863 -0.000000770 -0.000000081 8 1 0.000000128 -0.000000168 -0.000000474 9 6 -0.000000682 -0.000000573 0.000001287 10 1 -0.000000748 0.000000009 -0.000000023 11 1 0.000001199 0.000000131 0.000000010 12 1 0.000000352 -0.000000180 -0.000000262 13 8 0.079186762 -0.015781278 0.025620008 14 1 0.000001028 0.000000066 -0.000001812 15 1 -0.079190083 0.015786064 -0.025602002 ------------------------------------------------------------------- Cartesian Forces: Max 0.079190083 RMS 0.017858525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075470616 RMS 0.009917527 Search for a local minimum. Step number 66 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 55 56 57 58 59 60 61 62 63 64 65 66 DE= -1.37D-07 DEPred=-1.39D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.11D-02 DXMaxT set to 3.39D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 ITU= -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00046 0.00178 0.00478 0.00824 Eigenvalues --- 0.01228 0.01813 0.02381 0.03683 0.04764 Eigenvalues --- 0.05910 0.06488 0.07506 0.07916 0.14592 Eigenvalues --- 0.15492 0.16046 0.16502 0.16987 0.17838 Eigenvalues --- 0.18638 0.19508 0.20378 0.23753 0.24161 Eigenvalues --- 0.30089 0.35707 0.35824 0.35927 0.36096 Eigenvalues --- 0.36357 0.37159 0.37275 0.45092 0.47607 Eigenvalues --- 0.51871 0.56732 0.883241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-2.02173292D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51524 0.01851 -0.61477 -0.06079 0.14182 Iteration 1 RMS(Cart)= 0.00059928 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33697 0.00070 0.00000 -0.00001 -0.00001 2.33696 R2 2.53429 0.00000 0.00000 0.00000 0.00000 2.53429 R3 2.86209 0.00000 0.00002 0.00001 0.00003 2.86211 R4 6.18575 -0.00777 -0.00008 -0.00001 -0.00008 6.18566 R5 3.04068 0.00868 0.00009 0.00000 0.00008 3.04077 R6 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 R7 2.76846 0.00000 0.00000 0.00000 0.00000 2.76845 R8 2.04905 0.00000 -0.00001 0.00000 -0.00002 2.04903 R9 2.03974 0.00000 -0.00001 0.00000 0.00000 2.03974 R10 2.04930 0.00000 0.00002 0.00000 0.00002 2.04932 R11 2.03592 0.00000 0.00000 0.00000 0.00000 2.03593 R12 2.04595 0.00000 0.00000 0.00000 0.00000 2.04595 R13 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 R14 1.83288 0.00000 0.00000 0.00000 0.00001 1.83289 R15 2.16380 -0.07547 0.00000 0.00000 0.00000 2.16380 A1 2.12329 0.00785 0.00002 0.00002 0.00002 2.12332 A2 2.13598 -0.00770 0.00002 -0.00001 0.00002 2.13600 A3 0.92354 -0.01527 0.00007 -0.00001 0.00008 0.92361 A4 2.02391 -0.00015 -0.00003 -0.00001 -0.00004 2.02387 A5 3.04544 -0.00752 -0.00007 0.00000 -0.00007 3.04537 A6 1.21259 0.00758 -0.00004 0.00001 -0.00004 1.21255 A7 1.98641 -0.00930 -0.00008 -0.00002 -0.00009 1.98632 A8 2.07887 0.00000 -0.00001 0.00000 -0.00001 2.07886 A9 2.13765 0.00000 0.00000 0.00001 0.00000 2.13766 A10 2.06663 0.00000 0.00001 0.00000 0.00001 2.06664 A11 1.91726 0.00000 0.00007 0.00000 0.00007 1.91733 A12 1.88583 0.00000 0.00002 0.00000 0.00002 1.88585 A13 1.91883 0.00000 -0.00008 -0.00001 -0.00009 1.91874 A14 1.91955 0.00000 0.00005 0.00001 0.00006 1.91960 A15 1.89342 0.00000 -0.00001 0.00000 0.00000 1.89342 A16 1.92910 0.00000 -0.00005 -0.00001 -0.00005 1.92905 A17 1.87653 0.00000 -0.00001 0.00001 -0.00001 1.87653 A18 1.92946 0.00000 0.00000 -0.00001 -0.00001 1.92945 A19 1.93097 0.00000 0.00002 0.00001 0.00002 1.93099 A20 1.91017 0.00000 0.00001 0.00000 0.00001 1.91018 A21 1.91024 0.00000 0.00000 -0.00001 -0.00001 1.91023 A22 1.90617 0.00000 0.00000 0.00000 0.00000 1.90616 A23 1.97890 0.00000 0.00029 0.00003 0.00031 1.97921 D1 -3.08349 -0.00002 0.00110 0.00001 0.00111 -3.08238 D2 0.05853 -0.00050 0.00113 0.00005 0.00118 0.05971 D3 0.03834 -0.00173 -0.00005 0.00000 -0.00005 0.03829 D4 3.14006 -0.00032 0.00002 0.00004 0.00007 3.14012 D5 0.00649 -0.00032 -0.00004 0.00003 -0.00001 0.00647 D6 -0.00193 0.00012 0.00000 0.00001 0.00000 -0.00193 D7 -3.13551 0.00012 -0.00006 -0.00001 -0.00008 -3.13558 D8 2.97508 0.00020 -0.00957 0.00001 -0.00956 2.96552 D9 -0.15849 0.00020 -0.00963 -0.00001 -0.00964 -0.16813 D10 -2.08623 -0.00012 -0.00133 -0.00010 -0.00142 -2.08766 D11 0.00789 -0.00012 -0.00122 -0.00009 -0.00130 0.00659 D12 2.11457 -0.00012 -0.00131 -0.00010 -0.00141 2.11316 D13 1.05576 -0.00057 -0.00130 -0.00006 -0.00136 1.05440 D14 -3.13330 -0.00057 -0.00119 -0.00005 -0.00124 -3.13453 D15 -1.02662 -0.00057 -0.00128 -0.00006 -0.00134 -1.02797 D16 -2.06903 0.00069 -0.00032 -0.00006 -0.00038 -2.06941 D17 0.02509 0.00069 -0.00021 -0.00005 -0.00026 0.02483 D18 2.13177 0.00069 -0.00030 -0.00006 -0.00037 2.13140 D19 1.35278 -0.00060 -0.00042 0.00002 -0.00040 1.35239 D20 1.52893 0.00004 0.00983 0.00006 0.00988 1.53882 D21 -1.77060 0.00055 0.00065 0.00006 0.00071 -1.76989 D22 0.01227 0.00000 0.00034 0.00014 0.00047 0.01274 D23 2.09646 0.00000 0.00034 0.00014 0.00048 2.09693 D24 -2.07287 0.00000 0.00034 0.00014 0.00048 -2.07239 D25 -3.12136 0.00000 0.00028 0.00012 0.00040 -3.12096 D26 -1.03717 0.00000 0.00028 0.00012 0.00040 -1.03677 D27 1.07669 0.00000 0.00028 0.00012 0.00040 1.07709 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002270 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-6.589007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056421 -0.246583 0.048811 2 8 0 0.296956 0.918325 -0.289527 3 7 0 1.014218 -1.051084 0.532460 4 1 0 0.777816 -1.983118 0.794766 5 6 0 -1.327761 -0.852356 -0.055987 6 1 0 -1.671614 -1.157311 0.926091 7 1 0 -1.990497 -0.103849 -0.462909 8 1 0 -1.301353 -1.726172 -0.697694 9 6 0 2.401014 -0.609993 0.701181 10 1 0 2.454509 0.419095 0.386804 11 1 0 2.700364 -0.685887 1.738872 12 1 0 3.068324 -1.207873 0.093133 13 8 0 -2.074669 1.953171 -1.106224 14 1 0 -2.021747 2.073037 -2.067255 15 1 0 -1.003974 1.739511 -0.761175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236665 0.000000 3 N 1.341087 2.251377 0.000000 4 H 2.022972 3.134532 0.996683 0.000000 5 C 1.514564 2.414448 2.422938 2.536900 0.000000 6 H 2.141296 3.108256 2.716601 2.588226 1.084301 7 H 2.114734 2.511442 3.303986 3.574487 1.079382 8 H 2.142429 3.116818 2.707562 2.572237 1.084454 9 C 2.460645 2.782862 1.465002 2.128145 3.812586 10 H 2.511612 2.315532 2.063269 2.957763 4.014750 11 H 3.168554 3.530478 2.105205 2.504064 4.413052 12 H 3.161899 3.513919 2.106405 2.517880 4.412957 13 O 3.273311 2.713394 4.609995 5.219656 3.087370 14 H 3.765256 3.141665 5.073040 5.699221 3.617283 15 H 2.392714 1.609104 3.678860 4.410635 2.705531 6 7 8 9 10 6 H 0.000000 7 H 1.772227 0.000000 8 H 1.759936 1.778194 0.000000 9 C 4.115391 4.571286 4.112205 0.000000 10 H 4.449806 4.555607 4.459238 1.077366 0.000000 11 H 4.471805 5.214478 4.799249 1.082670 1.763383 12 H 4.812835 5.207659 4.470807 1.082813 1.763529 13 O 3.737360 2.156912 3.781862 5.465187 5.009588 14 H 4.417902 2.704392 4.102274 5.867172 5.366078 15 H 3.418213 2.111910 3.478997 4.387779 3.875882 11 12 13 14 15 11 H 0.000000 12 H 1.765310 0.000000 13 O 6.153060 6.154757 0.000000 14 H 6.663078 6.429656 0.969922 0.000000 15 H 5.084773 5.099071 1.145031 1.689067 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220881 0.238848 -0.000502 2 8 0 -0.269539 -0.896351 -0.012886 3 7 0 1.547900 0.432181 0.012058 4 1 0 1.902116 1.363759 0.020535 5 6 0 -0.631536 1.490759 0.002077 6 1 0 -0.415207 2.085403 -0.878440 7 1 0 -1.668059 1.189639 -0.001650 8 1 0 -0.411651 2.086005 0.881493 9 6 0 2.504633 -0.677247 0.004021 10 1 0 1.938542 -1.593416 -0.025841 11 1 0 3.144900 -0.620618 -0.867199 12 1 0 3.116200 -0.660289 0.897432 13 8 0 -2.957985 -0.536915 -0.087500 14 1 0 -3.310385 -0.814699 0.772383 15 1 0 -1.875437 -0.909080 -0.113599 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8633746 1.6618716 1.3657391 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7386686184 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000006 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221427828 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003499 -0.000020711 -0.000028785 2 8 0.000002011 -0.000003002 -0.000007857 3 7 -0.000000654 0.000017822 0.000026426 4 1 -0.000000127 -0.000000276 -0.000000051 5 6 0.000000914 -0.000001738 -0.000003035 6 1 0.000000356 0.000000193 -0.000000072 7 1 0.000000003 0.000000215 -0.000000112 8 1 0.000000242 0.000000165 -0.000000144 9 6 -0.000000551 0.000000169 0.000000422 10 1 0.000000249 -0.000000158 -0.000000073 11 1 0.000000343 0.000000156 -0.000000071 12 1 -0.000000051 0.000000116 -0.000000194 13 8 0.079210199 -0.015800011 0.025541081 14 1 0.000000675 -0.000000096 0.000000781 15 1 -0.079210108 0.015807155 -0.025528316 ------------------------------------------------------------------- Cartesian Forces: Max 0.079210199 RMS 0.017858734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075465559 RMS 0.009917306 Search for a local minimum. Step number 67 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -6.50D-08 DEPred=-6.59D-08 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.73D-02 DXMaxT set to 3.39D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 0 ITU= -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00032 0.00046 0.00179 0.00468 0.00826 Eigenvalues --- 0.01229 0.01822 0.02400 0.03705 0.04691 Eigenvalues --- 0.05904 0.06488 0.07505 0.07916 0.14687 Eigenvalues --- 0.15503 0.16064 0.16499 0.16988 0.17844 Eigenvalues --- 0.18658 0.19538 0.20376 0.23780 0.24195 Eigenvalues --- 0.30148 0.35707 0.35824 0.35926 0.36107 Eigenvalues --- 0.36358 0.37166 0.37284 0.45088 0.47608 Eigenvalues --- 0.51848 0.56852 0.882141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-2.02164734D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.95342 -0.57371 -0.70879 0.26413 0.06495 Iteration 1 RMS(Cart)= 0.00050196 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33696 0.00071 -0.00001 0.00001 0.00000 2.33696 R2 2.53429 0.00000 0.00000 -0.00001 -0.00001 2.53428 R3 2.86211 0.00000 0.00000 0.00000 0.00000 2.86211 R4 6.18566 -0.00777 -0.00010 0.00006 -0.00003 6.18563 R5 3.04077 0.00869 -0.00008 0.00004 -0.00005 3.04072 R6 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 R7 2.76845 0.00000 0.00000 0.00001 0.00000 2.76845 R8 2.04903 0.00000 -0.00001 0.00000 -0.00001 2.04902 R9 2.03974 0.00000 0.00000 0.00000 0.00000 2.03974 R10 2.04932 0.00000 0.00001 0.00000 0.00001 2.04933 R11 2.03593 0.00000 0.00000 0.00000 0.00000 2.03593 R12 2.04595 0.00000 0.00000 0.00000 0.00000 2.04595 R13 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 R14 1.83289 0.00000 0.00000 0.00000 0.00000 1.83289 R15 2.16380 -0.07547 0.00000 0.00000 0.00000 2.16380 A1 2.12332 0.00787 -0.00001 0.00001 -0.00001 2.12331 A2 2.13600 -0.00771 0.00001 -0.00001 0.00001 2.13600 A3 0.92361 -0.01526 0.00001 -0.00003 0.00000 0.92361 A4 2.02387 -0.00017 0.00000 0.00000 0.00000 2.02387 A5 3.04537 -0.00751 -0.00015 -0.00001 -0.00015 3.04522 A6 1.21255 0.00757 0.00001 0.00002 0.00002 1.21257 A7 1.98632 -0.00930 -0.00002 0.00000 -0.00001 1.98631 A8 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A9 2.13766 0.00000 0.00000 0.00000 0.00000 2.13765 A10 2.06664 0.00000 0.00001 0.00000 0.00000 2.06664 A11 1.91733 0.00000 0.00006 0.00000 0.00006 1.91739 A12 1.88585 0.00000 0.00000 0.00000 -0.00001 1.88584 A13 1.91874 0.00000 -0.00007 0.00000 -0.00007 1.91867 A14 1.91960 0.00000 0.00005 0.00000 0.00005 1.91966 A15 1.89342 0.00000 0.00000 0.00000 0.00000 1.89342 A16 1.92905 0.00000 -0.00004 -0.00001 -0.00004 1.92900 A17 1.87653 0.00000 0.00001 -0.00001 0.00000 1.87653 A18 1.92945 0.00000 -0.00003 0.00003 0.00000 1.92944 A19 1.93099 0.00000 0.00002 -0.00001 0.00001 1.93100 A20 1.91018 0.00000 0.00001 -0.00001 0.00001 1.91019 A21 1.91023 0.00000 -0.00001 0.00000 -0.00001 1.91022 A22 1.90616 0.00000 0.00000 0.00000 0.00000 1.90616 A23 1.97921 0.00000 0.00035 -0.00009 0.00026 1.97947 D1 -3.08238 0.00002 0.00091 0.00001 0.00091 -3.08147 D2 0.05971 -0.00049 0.00097 0.00001 0.00099 0.06069 D3 0.03829 -0.00178 -0.00004 0.00000 -0.00004 0.03825 D4 3.14012 -0.00035 0.00007 -0.00002 0.00005 3.14017 D5 0.00647 -0.00035 0.00001 -0.00003 -0.00002 0.00645 D6 -0.00193 0.00014 0.00001 -0.00003 -0.00002 -0.00196 D7 -3.13558 0.00014 -0.00005 -0.00004 -0.00009 -3.13567 D8 2.96552 0.00021 -0.00767 -0.00001 -0.00767 2.95785 D9 -0.16813 0.00021 -0.00773 -0.00001 -0.00774 -0.17587 D10 -2.08766 -0.00011 -0.00116 -0.00003 -0.00118 -2.08884 D11 0.00659 -0.00011 -0.00107 -0.00002 -0.00109 0.00550 D12 2.11316 -0.00011 -0.00116 -0.00003 -0.00118 2.11197 D13 1.05440 -0.00061 -0.00110 -0.00002 -0.00112 1.05329 D14 -3.13453 -0.00061 -0.00100 -0.00002 -0.00102 -3.13555 D15 -1.02797 -0.00061 -0.00109 -0.00002 -0.00112 -1.02908 D16 -2.06941 0.00072 -0.00030 -0.00002 -0.00031 -2.06973 D17 0.02483 0.00072 -0.00020 -0.00002 -0.00022 0.02462 D18 2.13140 0.00072 -0.00029 -0.00002 -0.00031 2.13109 D19 1.35239 -0.00062 -0.00044 0.00009 -0.00036 1.35203 D20 1.53882 0.00004 0.00783 0.00007 0.00790 1.54672 D21 -1.76989 0.00058 0.00047 0.00009 0.00056 -1.76933 D22 0.01274 0.00000 0.00035 -0.00012 0.00024 0.01298 D23 2.09693 0.00000 0.00036 -0.00012 0.00024 2.09717 D24 -2.07239 0.00000 0.00035 -0.00010 0.00024 -2.07215 D25 -3.12096 0.00000 0.00029 -0.00012 0.00017 -3.12079 D26 -1.03677 0.00000 0.00030 -0.00012 0.00018 -1.03659 D27 1.07709 0.00000 0.00029 -0.00011 0.00018 1.07727 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001819 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-6.660918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056516 -0.246696 0.048505 2 8 0 0.297225 0.917987 -0.290489 3 7 0 1.014169 -1.051017 0.532728 4 1 0 0.777644 -1.982884 0.795518 5 6 0 -1.327702 -0.852404 -0.056172 6 1 0 -1.671321 -1.157848 0.925828 7 1 0 -1.990524 -0.103721 -0.462628 8 1 0 -1.301422 -1.725907 -0.698322 9 6 0 2.401001 -0.609985 0.701313 10 1 0 2.454592 0.418979 0.386548 11 1 0 2.700321 -0.685517 1.739039 12 1 0 3.068278 -1.208144 0.093504 13 8 0 -2.074638 1.953388 -1.105735 14 1 0 -2.022391 2.073246 -2.066803 15 1 0 -1.003743 1.739438 -0.761487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236667 0.000000 3 N 1.341083 2.251371 0.000000 4 H 2.022969 3.134528 0.996684 0.000000 5 C 1.514562 2.414451 2.422934 2.536896 0.000000 6 H 2.141335 3.108648 2.716210 2.587488 1.084294 7 H 2.114727 2.511436 3.303980 3.574485 1.079383 8 H 2.142384 3.116436 2.707937 2.572957 1.084461 9 C 2.460640 2.782848 1.465003 2.128149 3.812581 10 H 2.511607 2.315518 2.063268 2.957763 4.014743 11 H 3.168623 3.530592 2.105204 2.504013 4.413117 12 H 3.161822 3.513776 2.106411 2.517946 4.412889 13 O 3.273295 2.713377 4.609961 5.219628 3.087388 14 H 3.765437 3.141741 5.073390 5.699585 3.617273 15 H 2.392690 1.609080 3.678805 4.410588 2.705562 6 7 8 9 10 6 H 0.000000 7 H 1.772255 0.000000 8 H 1.759937 1.778174 0.000000 9 C 4.115139 4.571275 4.112444 0.000000 10 H 4.449761 4.555587 4.459274 1.077365 0.000000 11 H 4.471651 5.214389 4.799696 1.082669 1.763385 12 H 4.812389 5.207736 4.470944 1.082814 1.763524 13 O 3.737607 2.156933 3.781674 5.465130 5.009516 14 H 4.418039 2.704363 4.101963 5.867589 5.366462 15 H 3.418620 2.111939 3.478681 4.387694 3.875781 11 12 13 14 15 11 H 0.000000 12 H 1.765310 0.000000 13 O 6.152787 6.154920 0.000000 14 H 6.663274 6.430347 0.969922 0.000000 15 H 5.084597 5.099079 1.145031 1.689060 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220883 0.238854 -0.000235 2 8 0 -0.269542 -0.896351 -0.011967 3 7 0 1.547904 0.432183 0.011698 4 1 0 1.902127 1.363763 0.019700 5 6 0 -0.631527 1.490768 0.002296 6 1 0 -0.414804 2.085717 -0.877909 7 1 0 -1.668048 1.189648 -0.001939 8 1 0 -0.412026 2.085703 0.882026 9 6 0 2.504624 -0.677256 0.003728 10 1 0 1.938516 -1.593427 -0.025763 11 1 0 3.144691 -0.620858 -0.867653 12 1 0 3.116398 -0.660083 0.896994 13 8 0 -2.957934 -0.536948 -0.088085 14 1 0 -3.310876 -0.814400 0.771683 15 1 0 -1.875374 -0.909136 -0.113349 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8633014 1.6618851 1.3657451 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.7389002361 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.27D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000004 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.221427894 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001662 -0.000017911 -0.000030065 2 8 0.000000454 -0.000002893 -0.000005177 3 7 0.000001167 0.000014337 0.000026097 4 1 0.000000714 0.000000106 -0.000000265 5 6 0.000000155 0.000000090 -0.000002403 6 1 -0.000000322 0.000000050 0.000000169 7 1 -0.000000291 0.000000082 0.000000115 8 1 0.000000057 0.000000343 0.000000214 9 6 0.000000628 -0.000000295 -0.000000387 10 1 0.000000094 0.000000210 -0.000000005 11 1 -0.000000786 -0.000000223 -0.000000118 12 1 -0.000000071 0.000000035 0.000000160 13 8 0.079225594 -0.015821628 0.025478662 14 1 -0.000001077 0.000000106 -0.000000155 15 1 -0.079224654 0.015827590 -0.025466844 ------------------------------------------------------------------- Cartesian Forces: Max 0.079225594 RMS 0.017858581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075459113 RMS 0.009916855 Search for a local minimum. Step number 68 out of a maximum of 100 on scan point 11 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -6.59D-08 DEPred=-6.66D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.38D-02 DXMaxT set to 3.39D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -1 0 ITU= 0 -1 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 Eigenvalues --- 0.00031 0.00047 0.00179 0.00465 0.00826 Eigenvalues --- 0.01230 0.01820 0.02439 0.03681 0.04703 Eigenvalues --- 0.05902 0.06490 0.07504 0.07916 0.14711 Eigenvalues --- 0.15520 0.16061 0.16516 0.16993 0.17857 Eigenvalues --- 0.18663 0.19567 0.20379 0.23807 0.24195 Eigenvalues --- 0.30134 0.35707 0.35825 0.35926 0.36097 Eigenvalues --- 0.36357 0.37163 0.37284 0.45037 0.47613 Eigenvalues --- 0.51695 0.56566 0.882081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-2.02145339D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34237 0.32741 -0.55306 -0.37801 0.26130 Iteration 1 RMS(Cart)= 0.00041505 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33696 0.00070 -0.00001 0.00000 0.00000 2.33696 R2 2.53428 0.00000 0.00000 0.00000 0.00000 2.53428 R3 2.86211 0.00000 0.00000 0.00001 0.00001 2.86211 R4 6.18563 -0.00777 -0.00008 0.00005 -0.00002 6.18561 R5 3.04072 0.00869 -0.00006 0.00006 -0.00002 3.04070 R6 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 R7 2.76845 0.00000 0.00000 0.00000 0.00000 2.76845 R8 2.04902 0.00000 -0.00001 0.00000 -0.00001 2.04901 R9 2.03974 0.00000 0.00000 0.00000 0.00000 2.03974 R10 2.04933 0.00000 0.00001 0.00000 0.00001 2.04934 R11 2.03593 0.00000 0.00000 0.00000 0.00000 2.03593 R12 2.04595 0.00000 0.00000 0.00000 0.00000 2.04595 R13 2.04622 0.00000 0.00000 0.00000 0.00000 2.04622 R14 1.83289 0.00000 0.00000 0.00000 0.00000 1.83289 R15 2.16380 -0.07546 0.00000 0.00000 0.00000 2.16380 A1 2.12331 0.00790 -0.00001 0.00001 0.00000 2.12331 A2 2.13600 -0.00771 0.00001 -0.00002 0.00000 2.13600 A3 0.92361 -0.01525 0.00001 -0.00002 0.00001 0.92362 A4 2.02387 -0.00018 0.00000 0.00001 0.00000 2.02388 A5 3.04522 -0.00748 -0.00012 -0.00001 -0.00013 3.04509 A6 1.21257 0.00755 0.00001 0.00000 0.00001 1.21258 A7 1.98631 -0.00931 -0.00002 0.00000 -0.00001 1.98630 A8 2.07886 0.00000 0.00000 0.00001 0.00000 2.07887 A9 2.13765 0.00000 0.00000 0.00000 0.00000 2.13765 A10 2.06664 0.00000 0.00001 -0.00001 0.00000 2.06664 A11 1.91739 0.00000 0.00005 0.00000 0.00005 1.91744 A12 1.88584 0.00000 0.00000 0.00000 0.00000 1.88584 A13 1.91867 0.00000 -0.00006 0.00001 -0.00006 1.91862 A14 1.91966 0.00000 0.00005 -0.00001 0.00004 1.91969 A15 1.89342 0.00000 0.00000 0.00000 0.00000 1.89342 A16 1.92900 0.00000 -0.00003 0.00000 -0.00003 1.92897 A17 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A18 1.92944 0.00000 -0.00001 -0.00001 -0.00002 1.92942 A19 1.93100 0.00000 0.00001 0.00000 0.00002 1.93102 A20 1.91019 0.00000 0.00001 0.00000 0.00001 1.91019 A21 1.91022 0.00000 -0.00001 0.00000 -0.00001 1.91021 A22 1.90616 0.00000 0.00000 0.00000 0.00000 1.90616 A23 1.97947 0.00000 0.00026 -0.00003 0.00023 1.97970 D1 -3.08147 0.00006 0.00079 -0.00001 0.00078 -3.08068 D2 0.06069 -0.00049 0.00086 -0.00004 0.00082 0.06151 D3 0.03825 -0.00182 -0.00003 -0.00001 -0.00004 0.03822 D4 3.14017 -0.00037 0.00005 0.00002 0.00007 3.14024 D5 0.00645 -0.00037 0.00001 -0.00002 -0.00001 0.00644 D6 -0.00196 0.00015 -0.00001 0.00005 0.00004 -0.00192 D7 -3.13567 0.00015 -0.00006 0.00001 -0.00004 -3.13571 D8 2.95785 0.00022 -0.00661 0.00000 -0.00661 2.95124 D9 -0.17587 0.00022 -0.00665 -0.00003 -0.00669 -0.18256 D10 -2.08884 -0.00011 -0.00103 0.00006 -0.00098 -2.08982 D11 0.00550 -0.00011 -0.00095 0.00005 -0.00090 0.00460 D12 2.11197 -0.00011 -0.00103 0.00005 -0.00098 2.11100 D13 1.05329 -0.00063 -0.00097 0.00003 -0.00094 1.05234 D14 -3.13555 -0.00063 -0.00089 0.00002 -0.00087 -3.13642 D15 -1.02908 -0.00063 -0.00097 0.00002 -0.00094 -1.03003 D16 -2.06973 0.00074 -0.00028 0.00003 -0.00025 -2.06998 D17 0.02462 0.00074 -0.00020 0.00003 -0.00017 0.02445 D18 2.13109 0.00074 -0.00028 0.00003 -0.00025 2.13084 D19 1.35203 -0.00064 -0.00034 0.00007 -0.00028 1.35176 D20 1.54672 0.00004 0.00678 0.00009 0.00687 1.55358 D21 -1.76933 0.00060 0.00045 0.00004 0.00050 -1.76883 D22 0.01298 0.00000 0.00025 0.00005 0.00030 0.01328 D23 2.09717 0.00000 0.00026 0.00005 0.00030 2.09748 D24 -2.07215 0.00000 0.00025 0.00005 0.00030 -2.07184 D25 -3.12079 0.00000 0.00021 0.00002 0.00022 -3.12056 D26 -1.03659 0.00000 0.00021 0.00001 0.00022 -1.03637 D27 1.07727 0.00000 0.00021 0.00001 0.00022 1.07749 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-4.910016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2367 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.3411 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,13) 3.2733 -DE/DX = -0.0078 ! ! R5 R(2,15) 1.6091 -DE/DX = 0.0087 ! ! R6 R(3,4) 0.9967 -DE/DX = 0.0 ! ! R7 R(3,9) 1.465 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0843 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0794 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0774 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0827 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0828 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9699 -DE/DX = 0.0 ! ! R15 R(13,15) 1.145 -DE/DX = -0.0755 ! ! A1 A(2,1,3) 121.6566 -DE/DX = 0.0079 ! ! A2 A(2,1,5) 122.384 -DE/DX = -0.0077 ! ! A3 A(2,1,13) 52.9191 -DE/DX = -0.0152 ! ! A4 A(3,1,5) 115.9594 -DE/DX = -0.0002 ! ! A5 A(3,1,13) 174.4782 -DE/DX = -0.0075 ! ! A6 A(5,1,13) 69.4753 -DE/DX = 0.0076 ! ! A7 A(1,2,15) 113.8072 -DE/DX = -0.0093 ! ! A8 A(1,3,4) 119.1101 -DE/DX = 0.0 ! ! A9 A(1,3,9) 122.4785 -DE/DX = 0.0 ! ! A10 A(4,3,9) 118.4099 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.8584 -DE/DX = 0.0 ! ! A12 A(1,5,7) 108.0507 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.9319 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.9882 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4848 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.5238 -DE/DX = 0.0 ! ! A17 A(3,9,10) 107.517 -DE/DX = 0.0 ! ! A18 A(3,9,11) 110.549 -DE/DX = 0.0 ! ! A19 A(3,9,12) 110.6382 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.4456 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.4475 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.215 -DE/DX = 0.0 ! ! A23 A(1,13,14) 113.4152 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) -176.5551 -DE/DX = 0.0001 ! ! D2 D(5,1,2,15) 3.4773 -DE/DX = -0.0005 ! ! D3 D(13,1,2,15) 2.1918 -DE/DX = -0.0018 ! ! D4 D(2,1,3,4) 179.9184 -DE/DX = -0.0004 ! ! D5 D(2,1,3,9) 0.3698 -DE/DX = -0.0004 ! ! D6 D(5,1,3,4) -0.1121 -DE/DX = 0.0001 ! ! D7 D(5,1,3,9) -179.6606 -DE/DX = 0.0001 ! ! D8 D(13,1,3,4) 169.472 -DE/DX = 0.0002 ! ! D9 D(13,1,3,9) -10.0765 -DE/DX = 0.0002 ! ! D10 D(2,1,5,6) -119.6819 -DE/DX = -0.0001 ! ! D11 D(2,1,5,7) 0.3153 -DE/DX = -0.0001 ! ! D12 D(2,1,5,8) 121.0072 -DE/DX = -0.0001 ! ! D13 D(3,1,5,6) 60.3489 -DE/DX = -0.0006 ! ! D14 D(3,1,5,7) -179.6539 -DE/DX = -0.0006 ! ! D15 D(3,1,5,8) -58.9621 -DE/DX = -0.0006 ! ! D16 D(13,1,5,6) -118.5868 -DE/DX = 0.0007 ! ! D17 D(13,1,5,7) 1.4104 -DE/DX = 0.0007 ! ! D18 D(13,1,5,8) 122.1023 -DE/DX = 0.0007 ! ! D19 D(2,1,13,14) 77.4658 -DE/DX = -0.0006 ! ! D20 D(3,1,13,14) 88.6203 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -101.375 -DE/DX = 0.0006 ! ! D22 D(1,3,9,10) 0.7437 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) 120.1591 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -118.7252 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -178.8079 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) -59.3925 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 61.7232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02609117 RMS(Int)= 0.00819209 Iteration 2 RMS(Cart)= 0.00212064 RMS(Int)= 0.00812549 Iteration 3 RMS(Cart)= 0.00038218 RMS(Int)= 0.00812464 Iteration 4 RMS(Cart)= 0.00007288 RMS(Int)= 0.00812461 Iteration 5 RMS(Cart)= 0.00001396 RMS(Int)= 0.00812461 Iteration 6 RMS(Cart)= 0.00000267 RMS(Int)= 0.00812461 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00812461 Iteration 1 RMS(Cart)= 0.00335333 RMS(Int)= 0.00107664 Iteration 2 RMS(Cart)= 0.00046079 RMS(Int)= 0.00113740 Iteration 3 RMS(Cart)= 0.00006266 RMS(Int)= 0.00115494 Iteration 4 RMS(Cart)= 0.00000851 RMS(Int)= 0.00115747 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115782 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00115787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055805 -0.249486 0.047147 2 8 0 0.269652 0.919784 -0.303255 3 7 0 1.015305 -1.050269 0.533576 4 1 0 0.780570 -1.981404 0.800530 5 6 0 -1.327399 -0.858349 -0.052544 6 1 0 -1.667803 -1.162427 0.930993 7 1 0 -1.992873 -0.111971 -0.458909 8 1 0 -1.300912 -1.733168 -0.692900 9 6 0 2.401656 -0.606381 0.698578 10 1 0 2.453199 0.421420 0.379694 11 1 0 2.702449 -0.677359 1.736198 12 1 0 3.069090 -1.205865 0.092246 13 8 0 -2.028029 1.980387 -1.100397 14 1 0 -1.972878 2.101404 -2.061158 15 1 0 -1.079829 1.692599 -0.768452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239235 0.000000 3 N 1.341084 2.266582 0.000000 4 H 2.022971 3.145834 0.996684 0.000000 5 C 1.514565 2.403162 2.422527 2.536242 0.000000 6 H 2.141371 3.100436 2.714698 2.585009 1.084289 7 H 2.114730 2.491538 3.303720 3.573927 1.079383 8 H 2.142350 3.107515 2.708405 2.573815 1.084465 9 C 2.460640 2.806829 1.465002 2.128145 3.812286 10 H 2.511613 2.341509 2.063270 2.957761 4.014668 11 H 3.168705 3.553693 2.105187 2.503922 4.412712 12 H 3.161737 3.537182 2.106422 2.518025 4.412578 13 O 3.260606 2.653234 4.595282 5.215126 3.106010 14 H 3.753290 3.084702 5.059143 5.695617 3.634737 15 H 2.393024 1.623192 3.688928 4.406937 2.661044 6 7 8 9 10 6 H 0.000000 7 H 1.772274 0.000000 8 H 1.759938 1.778157 0.000000 9 C 4.113842 4.571225 4.112769 0.000000 10 H 4.449175 4.555800 4.459378 1.077366 0.000000 11 H 4.470206 5.213847 4.800224 1.082668 1.763390 12 H 4.810773 5.208055 4.471176 1.082815 1.763521 13 O 3.759466 2.188768 3.805948 5.435971 4.970155 14 H 4.438314 2.732514 4.126453 5.838217 5.326374 15 H 3.374167 2.045957 3.433725 4.422468 3.926375 11 12 13 14 15 11 H 0.000000 12 H 1.765310 0.000000 13 O 6.122687 6.128231 0.000000 14 H 6.633258 6.402860 0.969922 0.000000 15 H 5.118164 5.133754 1.045032 1.623498 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223215 0.243987 0.001726 2 8 0 -0.305030 -0.876977 -0.008280 3 7 0 1.552427 0.421831 0.010230 4 1 0 1.917518 1.349222 0.016002 5 6 0 -0.613830 1.506231 0.003866 6 1 0 -0.390000 2.098176 -0.876579 7 1 0 -1.653955 1.217801 -0.000045 8 1 0 -0.386920 2.098745 0.883356 9 6 0 2.496114 -0.698710 0.001753 10 1 0 1.919293 -1.608251 -0.025277 11 1 0 3.134918 -0.650945 -0.871070 12 1 0 3.109968 -0.687487 0.893686 13 8 0 -2.937109 -0.553050 -0.091198 14 1 0 -3.290044 -0.831483 0.768256 15 1 0 -1.923650 -0.807419 -0.108177 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8032878 1.6748541 1.3720705 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.2336594421 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000275 -0.000079 0.002696 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320807. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.233481003 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003403735 0.005764460 -0.002536585 2 8 0.007088791 -0.010835583 0.004541953 3 7 0.000890557 0.002184681 -0.000575802 4 1 -0.000101900 0.000092903 -0.000052095 5 6 0.000006500 -0.001546784 0.000465957 6 1 -0.000359001 -0.000045015 -0.000100851 7 1 0.000010464 -0.001027109 0.000326290 8 1 -0.000416683 -0.000031541 -0.000048243 9 6 -0.000104146 -0.000120295 0.000011176 10 1 -0.000056769 0.000253735 -0.000084468 11 1 0.000041454 0.000084370 -0.000018439 12 1 0.000042692 0.000068108 -0.000012300 13 8 0.037694799 -0.014013792 0.011780591 14 1 0.000224522 -0.000128568 0.002288849 15 1 -0.041557544 0.019300430 -0.015986034 ------------------------------------------------------------------- Cartesian Forces: Max 0.041557544 RMS 0.009850127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032491704 RMS 0.005010966 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 12 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00015 0.00047 0.00182 0.00455 0.00831 Eigenvalues --- 0.01232 0.01829 0.02388 0.03660 0.04717 Eigenvalues --- 0.05901 0.06500 0.07506 0.07916 0.14738 Eigenvalues --- 0.15528 0.16065 0.16515 0.17001 0.17875 Eigenvalues --- 0.18659 0.19534 0.20345 0.23809 0.24385 Eigenvalues --- 0.30152 0.35708 0.35825 0.35928 0.36099 Eigenvalues --- 0.36357 0.37173 0.37282 0.44824 0.47613 Eigenvalues --- 0.51662 0.56416 0.867261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13856550D-03 EMin= 1.51636801D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03796464 RMS(Int)= 0.00868002 Iteration 2 RMS(Cart)= 0.00953733 RMS(Int)= 0.00111149 Iteration 3 RMS(Cart)= 0.00028415 RMS(Int)= 0.00109729 Iteration 4 RMS(Cart)= 0.00000420 RMS(Int)= 0.00109729 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00109729 Iteration 1 RMS(Cart)= 0.00038286 RMS(Int)= 0.00010487 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00010934 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00011022 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00011031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34181 -0.00100 0.00000 -0.01037 -0.01029 2.33153 R2 2.53428 -0.00129 0.00000 0.01098 0.01098 2.54527 R3 2.86211 0.00172 0.00000 0.00680 0.00680 2.86892 R4 6.16165 -0.01026 0.00000 0.10271 0.10023 6.26189 R5 3.06739 0.01659 0.00000 0.27230 0.27510 3.34248 R6 1.88346 -0.00008 0.00000 -0.00079 -0.00079 1.88267 R7 2.76845 0.00000 0.00000 -0.00379 -0.00379 2.76466 R8 2.04901 0.00003 0.00000 0.00250 0.00250 2.05151 R9 2.03974 -0.00084 0.00000 -0.00173 -0.00173 2.03800 R10 2.04934 0.00004 0.00000 -0.00055 -0.00055 2.04879 R11 2.03593 0.00026 0.00000 0.00161 0.00161 2.03754 R12 2.04595 -0.00001 0.00000 -0.00030 -0.00030 2.04565 R13 2.04622 0.00000 0.00000 -0.00028 -0.00028 2.04594 R14 1.83289 -0.00227 0.00000 -0.00455 -0.00455 1.82834 R15 1.97482 -0.03249 0.00000 0.00000 0.00000 1.97482 A1 2.14421 -0.00107 0.00000 -0.02778 -0.02496 2.11924 A2 2.11565 0.00117 0.00000 0.03302 0.03032 2.14597 A3 0.88343 -0.00448 0.00000 0.05623 0.05100 0.93443 A4 2.02333 -0.00010 0.00000 -0.00525 -0.00537 2.01796 A5 3.02544 -0.00566 0.00000 0.02934 0.02679 3.05222 A6 1.23247 0.00566 0.00000 -0.02347 -0.02087 1.21160 A7 1.96795 0.00954 0.00000 0.01599 0.01225 1.98020 A8 2.07887 0.00025 0.00000 0.00767 0.00760 2.08646 A9 2.13765 -0.00073 0.00000 -0.00519 -0.00526 2.13239 A10 2.06664 0.00048 0.00000 -0.00233 -0.00240 2.06424 A11 1.91744 0.00031 0.00000 0.00189 0.00188 1.91933 A12 1.88584 0.00081 0.00000 0.00230 0.00229 1.88813 A13 1.91862 0.00037 0.00000 0.00433 0.00432 1.92294 A14 1.91969 -0.00055 0.00000 -0.00190 -0.00191 1.91779 A15 1.89342 -0.00034 0.00000 -0.00251 -0.00252 1.89090 A16 1.92897 -0.00059 0.00000 -0.00403 -0.00404 1.92493 A17 1.87653 -0.00016 0.00000 0.00010 0.00010 1.87663 A18 1.92942 0.00012 0.00000 -0.00383 -0.00383 1.92559 A19 1.93102 0.00011 0.00000 0.00493 0.00493 1.93595 A20 1.91019 -0.00003 0.00000 -0.00071 -0.00071 1.90949 A21 1.91021 -0.00001 0.00000 -0.00280 -0.00281 1.90741 A22 1.90616 -0.00003 0.00000 0.00220 0.00220 1.90837 A23 1.97970 -0.00027 0.00000 0.03828 0.03828 2.01798 D1 -3.08053 0.00026 0.00000 -0.01014 -0.00977 -3.09030 D2 0.06015 -0.00010 0.00000 -0.01483 -0.01486 0.04529 D3 0.03315 -0.00115 0.00000 -0.00013 -0.00121 0.03194 D4 3.13917 -0.00023 0.00000 0.00471 0.00451 -3.13951 D5 0.00538 -0.00022 0.00000 -0.01809 -0.01836 -0.01298 D6 -0.00156 0.00011 0.00000 0.00915 0.00923 0.00767 D7 -3.13535 0.00011 0.00000 -0.01366 -0.01364 3.13419 D8 2.95193 0.00012 0.00000 0.01625 0.01646 2.96840 D9 -0.18186 0.00013 0.00000 -0.00656 -0.00640 -0.18826 D10 -2.09011 -0.00013 0.00000 0.01169 0.01178 -2.07833 D11 0.00431 -0.00013 0.00000 0.01188 0.01197 0.01628 D12 2.11071 -0.00013 0.00000 0.01095 0.01103 2.12174 D13 1.05064 -0.00047 0.00000 0.00730 0.00695 1.05759 D14 -3.13813 -0.00046 0.00000 0.00749 0.00714 -3.13099 D15 -1.03173 -0.00046 0.00000 0.00656 0.00620 -1.02553 D16 -2.06798 0.00060 0.00000 0.00086 0.00113 -2.06685 D17 0.02644 0.00061 0.00000 0.00104 0.00131 0.02775 D18 2.13284 0.00060 0.00000 0.00011 0.00038 2.13321 D19 1.34997 -0.00067 0.00000 0.01312 0.01249 1.36246 D20 1.55369 -0.00015 0.00000 -0.00529 -0.00513 1.54856 D21 -1.76714 0.00021 0.00000 -0.00049 -0.00002 -1.76717 D22 0.01328 0.00000 0.00000 0.02723 0.02719 0.04048 D23 2.09748 -0.00006 0.00000 0.02424 0.02421 2.12168 D24 -2.07184 0.00005 0.00000 0.02773 0.02770 -2.04415 D25 -3.12056 0.00001 0.00000 0.00453 0.00457 -3.11600 D26 -1.03637 -0.00006 0.00000 0.00154 0.00158 -1.03479 D27 1.07749 0.00006 0.00000 0.00504 0.00507 1.08256 Item Value Threshold Converged? Maximum Force 0.012675 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.227474 0.001800 NO RMS Displacement 0.045823 0.001200 NO Predicted change in Energy=-1.841105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069834 -0.250112 0.057510 2 8 0 0.321253 0.911552 -0.273501 3 7 0 1.024696 -1.062137 0.550447 4 1 0 0.790984 -1.995930 0.807261 5 6 0 -1.316997 -0.858117 -0.051376 6 1 0 -1.668379 -1.158313 0.930949 7 1 0 -1.978836 -0.114482 -0.466183 8 1 0 -1.291672 -1.735678 -0.687520 9 6 0 2.412457 -0.626742 0.708271 10 1 0 2.464503 0.407310 0.407293 11 1 0 2.719345 -0.716184 1.742508 12 1 0 3.075168 -1.214232 0.085509 13 8 0 -2.085324 1.969713 -1.129052 14 1 0 -2.057938 2.109292 -2.086053 15 1 0 -1.101089 1.812973 -0.814718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.233792 0.000000 3 N 1.346897 2.251482 0.000000 4 H 2.032256 3.137220 0.996266 0.000000 5 C 1.518165 2.421761 2.426385 2.544693 0.000000 6 H 2.146884 3.113467 2.721523 2.601033 1.085611 7 H 2.118891 2.525922 3.309500 3.582375 1.078465 8 H 2.148411 3.127421 2.711416 2.576734 1.084174 9 C 2.460329 2.775492 1.462996 2.124535 3.813060 10 H 2.507786 2.304618 2.062235 2.955707 4.013904 11 H 3.174326 3.530533 2.100602 2.496200 4.419301 12 H 3.156317 3.497412 2.108016 2.519816 4.408703 13 O 3.313648 2.764649 4.656721 5.267711 3.122231 14 H 3.832632 3.221874 5.148953 5.774121 3.673475 15 H 2.527482 1.768766 3.827388 4.551759 2.786401 6 7 8 9 10 6 H 0.000000 7 H 1.771424 0.000000 8 H 1.759176 1.774672 0.000000 9 C 4.121332 4.574408 4.110783 0.000000 10 H 4.450406 4.558343 4.460926 1.078221 0.000000 11 H 4.483997 5.226210 4.799235 1.082509 1.763514 12 H 4.818623 5.201612 4.465285 1.082664 1.762343 13 O 3.768553 2.189658 3.815069 5.508844 5.049989 14 H 4.464448 2.752346 4.162553 5.939575 5.437462 15 H 3.492523 2.146393 3.556041 4.540563 4.022767 11 12 13 14 15 11 H 0.000000 12 H 1.766439 0.000000 13 O 6.208441 6.184120 0.000000 14 H 6.742672 6.489242 0.967515 0.000000 15 H 5.247071 5.235981 1.045032 1.618535 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230083 0.235332 -0.002889 2 8 0 -0.254447 -0.899180 -0.021726 3 7 0 1.562857 0.429647 0.006480 4 1 0 1.923857 1.358051 0.023529 5 6 0 -0.617062 1.495146 0.003577 6 1 0 -0.403156 2.090299 -0.878799 7 1 0 -1.655103 1.202648 0.005875 8 1 0 -0.392727 2.092125 0.880345 9 6 0 2.512442 -0.683287 0.011081 10 1 0 1.941938 -1.597003 -0.035917 11 1 0 3.166592 -0.623050 -0.849317 12 1 0 3.107962 -0.679648 0.915241 13 8 0 -2.993442 -0.528201 -0.081386 14 1 0 -3.378232 -0.806070 0.761709 15 1 0 -2.020790 -0.908979 -0.113744 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8442345 1.6332995 1.3454578 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9253074247 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000260 -0.000478 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.234635160 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001750500 0.000780685 0.001239434 2 8 -0.002760545 -0.001787175 -0.000966517 3 7 -0.001131117 -0.000499811 -0.001643272 4 1 -0.000769917 0.000054229 -0.000030786 5 6 0.000961844 0.000829952 0.000522055 6 1 0.000587033 0.000497053 -0.000651278 7 1 -0.000052983 0.000219233 0.000186503 8 1 0.000536695 -0.000125251 -0.000137791 9 6 -0.000021454 0.001195386 0.000775522 10 1 -0.000165001 -0.000553711 0.000263412 11 1 0.000809396 0.000005822 0.000033495 12 1 0.000134889 -0.000479690 -0.000006655 13 8 0.047468109 -0.007282724 0.014938881 14 1 0.000039841 -0.000032855 -0.000343659 15 1 -0.047387288 0.007178858 -0.014179344 ------------------------------------------------------------------- Cartesian Forces: Max 0.047468109 RMS 0.010599926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046279487 RMS 0.006084555 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 12 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-1.84D-03 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.6934D-01 9.3583D-01 Trust test= 6.27D-01 RLast= 3.12D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00053 0.00179 0.00469 0.00846 Eigenvalues --- 0.01275 0.01826 0.02766 0.03690 0.04729 Eigenvalues --- 0.05881 0.06472 0.07480 0.07926 0.15428 Eigenvalues --- 0.15711 0.16078 0.16514 0.16932 0.17812 Eigenvalues --- 0.18667 0.19558 0.20388 0.23489 0.24003 Eigenvalues --- 0.30714 0.35714 0.35826 0.35921 0.36104 Eigenvalues --- 0.36432 0.37146 0.37321 0.45165 0.47608 Eigenvalues --- 0.52619 0.57434 0.889831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89542988D-04 EMin= 3.40815775D-04 Quartic linear search produced a step of -0.18391. Iteration 1 RMS(Cart)= 0.05008058 RMS(Int)= 0.00242113 Iteration 2 RMS(Cart)= 0.00249232 RMS(Int)= 0.00015033 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00015028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015028 Iteration 1 RMS(Cart)= 0.00004601 RMS(Int)= 0.00001286 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33153 -0.00247 0.00189 -0.00440 -0.00253 2.32900 R2 2.54527 -0.00087 -0.00202 -0.00187 -0.00389 2.54138 R3 2.86892 -0.00242 -0.00125 -0.01187 -0.01312 2.85580 R4 6.26189 -0.00304 -0.01843 -0.00161 -0.01974 6.24214 R5 3.34248 0.00326 -0.05059 -0.00330 -0.05423 3.28825 R6 1.88267 0.00012 0.00015 0.00045 0.00059 1.88326 R7 2.76466 0.00088 0.00070 0.00109 0.00179 2.76645 R8 2.05151 -0.00092 -0.00046 -0.00147 -0.00193 2.04957 R9 2.03800 0.00011 0.00032 0.00043 0.00075 2.03876 R10 2.04879 0.00019 0.00010 0.00001 0.00011 2.04890 R11 2.03754 -0.00061 -0.00030 -0.00198 -0.00227 2.03527 R12 2.04565 0.00026 0.00006 0.00121 0.00127 2.04692 R13 2.04594 0.00035 0.00005 0.00067 0.00072 2.04666 R14 1.82834 0.00034 0.00084 -0.00174 -0.00090 1.82744 R15 1.97482 -0.04628 0.00000 0.00000 0.00000 1.97482 A1 2.11924 0.00657 0.00459 0.00165 0.00588 2.12513 A2 2.14597 -0.00554 -0.00558 -0.00075 -0.00602 2.13995 A3 0.93443 -0.00923 -0.00938 -0.00600 -0.01478 0.91965 A4 2.01796 -0.00103 0.00099 -0.00087 0.00015 2.01810 A5 3.05222 -0.00270 -0.00493 -0.00414 -0.00879 3.04343 A6 1.21160 0.00369 0.00384 0.00531 0.00887 1.22047 A7 1.98020 -0.00648 -0.00225 0.01255 0.01071 1.99092 A8 2.08646 -0.00116 -0.00140 -0.00511 -0.00676 2.07970 A9 2.13239 0.00090 0.00097 0.00215 0.00287 2.13526 A10 2.06424 0.00026 0.00044 0.00346 0.00364 2.06788 A11 1.91933 -0.00050 -0.00035 0.00023 -0.00012 1.91921 A12 1.88813 0.00008 -0.00042 0.00048 0.00005 1.88819 A13 1.92294 -0.00064 -0.00079 -0.00252 -0.00331 1.91963 A14 1.91779 0.00014 0.00035 0.00015 0.00050 1.91829 A15 1.89090 0.00050 0.00046 -0.00057 -0.00011 1.89079 A16 1.92493 0.00040 0.00074 0.00223 0.00298 1.92791 A17 1.87663 -0.00022 -0.00002 -0.00027 -0.00030 1.87633 A18 1.92559 0.00112 0.00071 0.00969 0.01040 1.93598 A19 1.93595 -0.00044 -0.00091 -0.00664 -0.00754 1.92841 A20 1.90949 -0.00024 0.00013 -0.00237 -0.00225 1.90723 A21 1.90741 0.00026 0.00052 0.00357 0.00408 1.91149 A22 1.90837 -0.00048 -0.00041 -0.00390 -0.00428 1.90408 A23 2.01798 -0.00014 -0.00704 -0.03779 -0.04483 1.97315 D1 -3.09030 0.00080 0.00180 0.01531 0.01699 -3.07331 D2 0.04529 0.00048 0.00273 0.02218 0.02493 0.07022 D3 0.03194 0.00011 0.00022 0.01623 0.01669 0.04862 D4 -3.13951 -0.00018 -0.00083 -0.01677 -0.01745 3.12623 D5 -0.01298 0.00001 0.00338 0.02280 0.02621 0.01323 D6 0.00767 0.00014 -0.00170 -0.02316 -0.02484 -0.01717 D7 3.13419 0.00032 0.00251 0.01641 0.01881 -3.13018 D8 2.96840 0.00008 -0.00303 0.00061 -0.00240 2.96600 D9 -0.18826 0.00027 0.00118 0.04018 0.04126 -0.14700 D10 -2.07833 0.00000 -0.00217 -0.02276 -0.02490 -2.10323 D11 0.01628 -0.00008 -0.00220 -0.02215 -0.02433 -0.00805 D12 2.12174 0.00008 -0.00203 -0.02063 -0.02264 2.09910 D13 1.05759 -0.00028 -0.00128 -0.01625 -0.01739 1.04020 D14 -3.13099 -0.00035 -0.00131 -0.01564 -0.01682 3.13538 D15 -1.02553 -0.00019 -0.00114 -0.01412 -0.01513 -1.04066 D16 -2.06685 0.00022 -0.00021 -0.01772 -0.01808 -2.08494 D17 0.02775 0.00015 -0.00024 -0.01711 -0.01751 0.01025 D18 2.13321 0.00031 -0.00007 -0.01559 -0.01582 2.11739 D19 1.36246 -0.00018 -0.00230 0.00930 0.00711 1.36957 D20 1.54856 0.00007 0.00094 -0.00853 -0.00760 1.54096 D21 -1.76717 0.00018 0.00000 0.01461 0.01451 -1.75265 D22 0.04048 -0.00017 -0.00500 -0.12618 -0.13124 -0.09076 D23 2.12168 0.00005 -0.00445 -0.12369 -0.12819 1.99349 D24 -2.04415 -0.00010 -0.00509 -0.12651 -0.13167 -2.17582 D25 -3.11600 0.00000 -0.00084 -0.08717 -0.08795 3.07924 D26 -1.03479 0.00022 -0.00029 -0.08468 -0.08490 -1.11970 D27 1.08256 0.00007 -0.00093 -0.08750 -0.08838 0.99418 Item Value Threshold Converged? Maximum Force 0.002615 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.204823 0.001800 NO RMS Displacement 0.050039 0.001200 NO Predicted change in Energy=-6.392843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063985 -0.252279 0.048095 2 8 0 0.303164 0.911192 -0.280654 3 7 0 1.023433 -1.064217 0.526436 4 1 0 0.784143 -1.994203 0.792958 5 6 0 -1.314638 -0.861928 -0.059268 6 1 0 -1.651760 -1.189592 0.918134 7 1 0 -1.985573 -0.111121 -0.446674 8 1 0 -1.288787 -1.723096 -0.717512 9 6 0 2.407306 -0.621162 0.704538 10 1 0 2.482016 0.376386 0.305435 11 1 0 2.677245 -0.607796 1.753460 12 1 0 3.086414 -1.275714 0.172220 13 8 0 -2.077791 1.983540 -1.103009 14 1 0 -2.029362 2.095494 -2.062322 15 1 0 -1.101790 1.813410 -0.770491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.232455 0.000000 3 N 1.344840 2.252204 0.000000 4 H 2.026759 3.134534 0.996578 0.000000 5 C 1.511225 2.410446 2.418790 2.532433 0.000000 6 H 2.139931 3.110002 2.706622 2.568403 1.084588 7 H 2.113151 2.512171 3.302945 3.571276 1.078864 8 H 2.139965 3.108798 2.707007 2.579158 1.084233 9 C 2.461331 2.783186 1.463942 2.127844 3.807130 10 H 2.511636 2.318817 2.061951 2.956373 4.010113 11 H 3.140667 3.475803 2.109266 2.535453 4.391548 12 H 3.193415 3.568491 2.103827 2.490379 4.426518 13 O 3.303200 2.737726 4.643436 5.254313 3.125458 14 H 3.787876 3.165058 5.099510 5.726610 3.642719 15 H 2.509220 1.740067 3.805171 4.527586 2.776432 6 7 8 9 10 6 H 0.000000 7 H 1.771223 0.000000 8 H 1.758327 1.776886 0.000000 9 C 4.104236 4.569772 4.110668 0.000000 10 H 4.462711 4.556608 4.435448 1.077017 0.000000 11 H 4.447082 5.179686 4.804061 1.083181 1.761676 12 H 4.797301 5.240644 4.487109 1.083046 1.764222 13 O 3.786197 2.197018 3.809237 5.492522 5.035722 14 H 4.451685 2.735213 4.115653 5.892348 5.377187 15 H 3.488831 2.142370 3.541842 4.518474 4.008281 11 12 13 14 15 11 H 0.000000 12 H 1.764612 0.000000 13 O 6.122483 6.238426 0.000000 14 H 6.634766 6.521456 0.967038 0.000000 15 H 5.149142 5.288898 1.045031 1.615175 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227221 0.238756 0.000551 2 8 0 -0.269437 -0.889148 -0.009928 3 7 0 1.558925 0.425733 0.014679 4 1 0 1.918848 1.355031 0.009454 5 6 0 -0.609580 1.497154 0.000917 6 1 0 -0.376574 2.097032 -0.872116 7 1 0 -1.649383 1.210065 -0.017435 8 1 0 -0.394281 2.085109 0.886082 9 6 0 2.506590 -0.690018 0.002224 10 1 0 1.935938 -1.600581 0.074316 11 1 0 3.080782 -0.699624 -0.916195 12 1 0 3.185061 -0.620561 0.843558 13 8 0 -2.983009 -0.534505 -0.086748 14 1 0 -3.333757 -0.793442 0.776438 15 1 0 -2.004930 -0.899289 -0.135596 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8433139 1.6438519 1.3528059 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.4077799405 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.26D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002505 -0.000814 0.000720 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320721. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.234683047 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002027571 0.000960061 0.000176286 2 8 0.000479299 0.000373038 -0.000182626 3 7 -0.000054712 -0.000737250 0.000671885 4 1 0.000199288 0.000016533 -0.000121656 5 6 -0.001710687 -0.000443778 0.000391962 6 1 -0.000032424 0.000110055 -0.000105631 7 1 0.000075994 -0.000301704 -0.000202348 8 1 -0.000124084 -0.000081114 -0.000296773 9 6 0.000229714 -0.000611974 -0.000159645 10 1 -0.000015386 0.000341335 -0.000073505 11 1 -0.000121853 0.000001345 0.000062165 12 1 -0.000152887 0.000165584 0.000009827 13 8 0.046008410 -0.007866623 0.016396066 14 1 -0.000196498 0.000139055 -0.000971659 15 1 -0.046611746 0.007935435 -0.015594349 ------------------------------------------------------------------- Cartesian Forces: Max 0.046611746 RMS 0.010475381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044673177 RMS 0.005852064 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 12 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.79D-05 DEPred=-6.39D-05 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 9.5752D-01 8.9375D-01 Trust test= 7.49D-01 RLast= 2.98D-01 DXMaxT set to 8.94D-01 ITU= 1 1 0 Eigenvalues --- 0.00030 0.00050 0.00181 0.00465 0.00847 Eigenvalues --- 0.01231 0.01821 0.02879 0.03728 0.04676 Eigenvalues --- 0.05944 0.06496 0.07506 0.07905 0.14801 Eigenvalues --- 0.15641 0.16122 0.16521 0.17054 0.18032 Eigenvalues --- 0.18714 0.19786 0.20550 0.23486 0.24431 Eigenvalues --- 0.32872 0.35768 0.35827 0.36019 0.36128 Eigenvalues --- 0.36430 0.37127 0.37869 0.45049 0.47600 Eigenvalues --- 0.52662 0.57085 0.892951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.98395130D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65001 0.34999 Iteration 1 RMS(Cart)= 0.04807238 RMS(Int)= 0.00254784 Iteration 2 RMS(Cart)= 0.00251750 RMS(Int)= 0.00009327 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00009316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009316 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32900 0.00054 0.00088 -0.00160 -0.00072 2.32829 R2 2.54138 0.00070 0.00136 -0.00051 0.00085 2.54223 R3 2.85580 0.00194 0.00459 0.00392 0.00851 2.86431 R4 6.24214 -0.00338 0.00691 0.02379 0.03075 6.27289 R5 3.28825 0.00468 0.01898 0.02005 0.03898 3.32723 R6 1.88326 -0.00010 -0.00021 -0.00033 -0.00053 1.88273 R7 2.76645 -0.00011 -0.00063 0.00091 0.00029 2.76674 R8 2.04957 -0.00012 0.00068 -0.00130 -0.00063 2.04895 R9 2.03876 -0.00018 -0.00026 -0.00042 -0.00068 2.03808 R10 2.04890 0.00024 -0.00004 0.00062 0.00058 2.04949 R11 2.03527 0.00034 0.00080 0.00044 0.00124 2.03651 R12 2.04692 0.00003 -0.00044 -0.00017 -0.00062 2.04630 R13 2.04666 -0.00020 -0.00025 0.00041 0.00016 2.04682 R14 1.82744 0.00097 0.00032 0.00182 0.00213 1.82957 R15 1.97482 -0.04467 0.00000 0.00000 0.00000 1.97482 A1 2.12513 0.00483 -0.00206 0.00772 0.00555 2.13068 A2 2.13995 -0.00452 0.00211 -0.00445 -0.00229 2.13766 A3 0.91965 -0.00844 0.00517 -0.00008 0.00514 0.92479 A4 2.01810 -0.00030 -0.00005 -0.00327 -0.00327 2.01484 A5 3.04343 -0.00367 0.00308 0.00703 0.01002 3.05345 A6 1.22047 0.00393 -0.00310 -0.00428 -0.00739 1.21308 A7 1.99092 -0.00671 -0.00375 -0.00231 -0.00598 1.98493 A8 2.07970 0.00018 0.00237 -0.00214 0.00024 2.07995 A9 2.13526 -0.00006 -0.00100 0.00148 0.00049 2.13575 A10 2.06788 -0.00012 -0.00128 0.00086 -0.00040 2.06748 A11 1.91921 0.00007 0.00004 -0.00061 -0.00057 1.91864 A12 1.88819 0.00012 -0.00002 0.00230 0.00229 1.89047 A13 1.91963 0.00007 0.00116 -0.00162 -0.00046 1.91916 A14 1.91829 -0.00003 -0.00018 -0.00110 -0.00128 1.91701 A15 1.89079 0.00002 0.00004 0.00165 0.00169 1.89248 A16 1.92791 -0.00025 -0.00104 -0.00066 -0.00170 1.92621 A17 1.87633 -0.00002 0.00010 -0.00092 -0.00081 1.87552 A18 1.93598 -0.00018 -0.00364 -0.00093 -0.00457 1.93142 A19 1.92841 0.00002 0.00264 0.00245 0.00509 1.93349 A20 1.90723 0.00003 0.00079 0.00132 0.00211 1.90935 A21 1.91149 0.00002 -0.00143 -0.00123 -0.00266 1.90883 A22 1.90408 0.00013 0.00150 -0.00070 0.00080 1.90488 A23 1.97315 0.00036 0.01569 -0.00955 0.00614 1.97929 D1 -3.07331 -0.00009 -0.00595 0.00862 0.00243 -3.07088 D2 0.07022 -0.00026 -0.00873 0.01026 0.00150 0.07172 D3 0.04862 -0.00092 -0.00584 0.00483 -0.00072 0.04791 D4 3.12623 -0.00006 0.00611 0.01033 0.01654 -3.14042 D5 0.01323 -0.00015 -0.00917 0.00222 -0.00681 0.00642 D6 -0.01717 0.00009 0.00870 0.00880 0.01741 0.00023 D7 -3.13018 0.00000 -0.00658 0.00069 -0.00594 -3.13611 D8 2.96600 0.00018 0.00084 -0.03239 -0.03162 2.93438 D9 -0.14700 0.00008 -0.01444 -0.04049 -0.05496 -0.20197 D10 -2.10323 -0.00004 0.00871 0.00153 0.01025 -2.09297 D11 -0.00805 0.00004 0.00851 0.00123 0.00975 0.00171 D12 2.09910 -0.00014 0.00792 0.00088 0.00881 2.10792 D13 1.04020 -0.00020 0.00609 0.00306 0.00937 1.04956 D14 3.13538 -0.00012 0.00589 0.00276 0.00887 -3.13894 D15 -1.04066 -0.00031 0.00530 0.00241 0.00793 -1.03273 D16 -2.08494 0.00038 0.00633 0.00616 0.01226 -2.07267 D17 0.01025 0.00046 0.00613 0.00586 0.01176 0.02201 D18 2.11739 0.00027 0.00554 0.00551 0.01082 2.12822 D19 1.36957 -0.00024 -0.00249 0.00006 -0.00229 1.36728 D20 1.54096 0.00011 0.00266 0.04499 0.04765 1.58861 D21 -1.75265 0.00038 -0.00508 0.00501 -0.00021 -1.75286 D22 -0.09076 0.00012 0.04593 0.07901 0.12497 0.03421 D23 1.99349 0.00004 0.04486 0.07952 0.12441 2.11790 D24 -2.17582 0.00010 0.04608 0.07966 0.12577 -2.05005 D25 3.07924 0.00002 0.03078 0.07101 0.10177 -3.10218 D26 -1.11970 -0.00005 0.02971 0.07152 0.10121 -1.01849 D27 0.99418 0.00000 0.03093 0.07166 0.10257 1.09675 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.213834 0.001800 NO RMS Displacement 0.048574 0.001200 NO Predicted change in Energy=-5.269387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071614 -0.247208 0.050677 2 8 0 0.313242 0.911180 -0.292492 3 7 0 1.024308 -1.060487 0.541350 4 1 0 0.780946 -1.990041 0.804619 5 6 0 -1.313586 -0.854099 -0.050986 6 1 0 -1.656620 -1.158769 0.931416 7 1 0 -1.980566 -0.110205 -0.457103 8 1 0 -1.288496 -1.728649 -0.691896 9 6 0 2.412852 -0.628277 0.710799 10 1 0 2.468308 0.405799 0.412483 11 1 0 2.718307 -0.720952 1.745536 12 1 0 3.077107 -1.217253 0.090282 13 8 0 -2.089385 1.979827 -1.128004 14 1 0 -2.047336 2.084970 -2.089525 15 1 0 -1.112691 1.813080 -0.795809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.232076 0.000000 3 N 1.345292 2.255744 0.000000 4 H 2.027078 3.136795 0.996296 0.000000 5 C 1.515728 2.412696 2.420580 2.531696 0.000000 6 H 2.143231 3.108536 2.710939 2.578530 1.084256 7 H 2.118502 2.516322 3.305936 3.570948 1.078504 8 H 2.143824 3.113484 2.704885 2.567192 1.084542 9 C 2.462188 2.790140 1.464095 2.127516 3.810204 10 H 2.510272 2.323082 2.061974 2.956520 4.013087 11 H 3.178359 3.549895 2.105939 2.499856 4.416037 12 H 3.158409 3.509373 2.107610 2.525834 4.407950 13 O 3.319472 2.759113 4.661045 5.266278 3.129372 14 H 3.809130 3.190523 5.123515 5.742905 3.651323 15 H 2.522678 1.760692 3.822584 4.539929 2.776502 6 7 8 9 10 6 H 0.000000 7 H 1.769862 0.000000 8 H 1.759380 1.775795 0.000000 9 C 4.109830 4.575425 4.108327 0.000000 10 H 4.442094 4.562337 4.459720 1.077673 0.000000 11 H 4.471517 5.225326 4.796978 1.082854 1.763264 12 H 4.808233 5.206270 4.464507 1.083129 1.763164 13 O 3.778793 2.197768 3.818953 5.518473 5.061940 14 H 4.449785 2.736431 4.131936 5.924255 5.428692 15 H 3.480094 2.137043 3.547612 4.545277 4.032860 11 12 13 14 15 11 H 0.000000 12 H 1.764913 0.000000 13 O 6.218146 6.196627 0.000000 14 H 6.729951 6.474269 0.968167 0.000000 15 H 5.249409 5.246188 1.045031 1.619008 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231376 0.232237 0.000132 2 8 0 -0.265270 -0.895268 -0.009268 3 7 0 1.562521 0.426537 0.010529 4 1 0 1.917365 1.357462 0.018920 5 6 0 -0.610668 1.492550 0.002077 6 1 0 -0.387854 2.087265 -0.876717 7 1 0 -1.650277 1.205591 -0.004163 8 1 0 -0.388024 2.085198 0.882662 9 6 0 2.516816 -0.683799 0.003508 10 1 0 1.948615 -1.598187 -0.045720 11 1 0 3.170879 -0.620038 -0.857136 12 1 0 3.115924 -0.681322 0.905856 13 8 0 -2.998711 -0.527913 -0.087065 14 1 0 -3.356144 -0.787338 0.774496 15 1 0 -2.021428 -0.894872 -0.135535 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8739174 1.6296760 1.3443615 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9947757785 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002438 0.000721 -0.000065 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320721. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.234723914 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000872225 -0.000328051 -0.000251779 2 8 0.000447779 0.000303759 0.000089101 3 7 0.000336467 0.000220961 0.000137836 4 1 -0.000023107 -0.000106928 0.000052936 5 6 0.000108454 -0.000160961 0.000114669 6 1 0.000023880 -0.000069911 0.000076481 7 1 0.000170757 0.000104248 -0.000056359 8 1 -0.000039796 -0.000017036 -0.000003585 9 6 -0.000097613 0.000099008 -0.000148683 10 1 -0.000004420 -0.000050819 -0.000041507 11 1 -0.000116912 -0.000030652 0.000018708 12 1 0.000015141 0.000031740 0.000000453 13 8 0.046419059 -0.007946932 0.015876182 14 1 0.000360603 -0.000062146 0.000374705 15 1 -0.046728069 0.008013720 -0.016239157 ------------------------------------------------------------------- Cartesian Forces: Max 0.046728069 RMS 0.010523255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044929550 RMS 0.005878040 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 12 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.09D-05 DEPred=-5.27D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 1.5031D+00 8.9414D-01 Trust test= 7.76D-01 RLast= 2.98D-01 DXMaxT set to 8.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00041 0.00056 0.00181 0.00478 0.00856 Eigenvalues --- 0.01177 0.01841 0.02786 0.03780 0.04733 Eigenvalues --- 0.05912 0.06496 0.07495 0.07915 0.15310 Eigenvalues --- 0.15903 0.16442 0.16889 0.17067 0.18027 Eigenvalues --- 0.18763 0.19976 0.20571 0.23459 0.25147 Eigenvalues --- 0.33145 0.35769 0.35821 0.36022 0.36233 Eigenvalues --- 0.36411 0.37107 0.38035 0.44964 0.47658 Eigenvalues --- 0.52785 0.60276 0.901731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.45639104D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73661 0.18884 0.07454 Iteration 1 RMS(Cart)= 0.01065314 RMS(Int)= 0.00013901 Iteration 2 RMS(Cart)= 0.00011504 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001253 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32829 0.00076 0.00038 0.00010 0.00047 2.32876 R2 2.54223 -0.00001 0.00006 0.00010 0.00017 2.54240 R3 2.86431 -0.00019 -0.00126 0.00003 -0.00123 2.86308 R4 6.27289 -0.00438 -0.00663 0.00689 0.00028 6.27317 R5 3.32723 0.00483 -0.00622 0.00395 -0.00229 3.32494 R6 1.88273 0.00012 0.00010 0.00016 0.00025 1.88298 R7 2.76674 -0.00020 -0.00021 -0.00021 -0.00042 2.76632 R8 2.04895 0.00008 0.00031 -0.00008 0.00023 2.04917 R9 2.03808 -0.00001 0.00012 -0.00003 0.00009 2.03817 R10 2.04949 0.00001 -0.00016 0.00012 -0.00004 2.04945 R11 2.03651 -0.00004 -0.00016 -0.00006 -0.00021 2.03629 R12 2.04630 -0.00001 0.00007 0.00007 0.00014 2.04644 R13 2.04682 -0.00001 -0.00010 -0.00003 -0.00012 2.04670 R14 1.82957 -0.00036 -0.00049 0.00012 -0.00037 1.82920 R15 1.97482 -0.04493 0.00000 0.00000 0.00000 1.97482 A1 2.13068 0.00404 -0.00190 -0.00016 -0.00207 2.12861 A2 2.13766 -0.00406 0.00105 0.00007 0.00113 2.13880 A3 0.92479 -0.00852 -0.00025 -0.00067 -0.00090 0.92389 A4 2.01484 0.00002 0.00085 0.00009 0.00093 2.01577 A5 3.05345 -0.00459 -0.00198 -0.00077 -0.00273 3.05072 A6 1.21308 0.00448 0.00129 0.00075 0.00201 1.21509 A7 1.98493 -0.00557 0.00078 -0.00025 0.00055 1.98548 A8 2.07995 0.00014 0.00044 0.00000 0.00046 2.08040 A9 2.13575 -0.00025 -0.00034 -0.00057 -0.00089 2.13486 A10 2.06748 0.00012 -0.00017 0.00057 0.00042 2.06790 A11 1.91864 0.00000 0.00016 -0.00001 0.00015 1.91879 A12 1.89047 -0.00030 -0.00061 -0.00108 -0.00169 1.88878 A13 1.91916 0.00010 0.00037 0.00036 0.00073 1.91990 A14 1.91701 0.00015 0.00030 0.00043 0.00073 1.91774 A15 1.89248 -0.00003 -0.00044 0.00037 -0.00007 1.89242 A16 1.92621 0.00007 0.00023 -0.00007 0.00016 1.92637 A17 1.87552 0.00000 0.00024 -0.00014 0.00010 1.87562 A18 1.93142 -0.00018 0.00043 -0.00025 0.00018 1.93160 A19 1.93349 0.00008 -0.00078 0.00005 -0.00073 1.93277 A20 1.90935 0.00008 -0.00039 0.00014 -0.00025 1.90910 A21 1.90883 -0.00003 0.00040 0.00013 0.00052 1.90935 A22 1.90488 0.00006 0.00011 0.00007 0.00017 1.90505 A23 1.97929 -0.00053 0.00172 -0.00369 -0.00197 1.97733 D1 -3.07088 -0.00043 -0.00191 0.00126 -0.00062 -3.07149 D2 0.07172 -0.00068 -0.00225 0.00161 -0.00064 0.07108 D3 0.04791 -0.00173 -0.00106 0.00150 0.00042 0.04833 D4 -3.14042 -0.00018 -0.00305 -0.00082 -0.00389 3.13887 D5 0.00642 -0.00017 -0.00016 -0.00068 -0.00085 0.00556 D6 0.00023 0.00005 -0.00273 -0.00115 -0.00387 -0.00364 D7 -3.13611 0.00006 0.00016 -0.00101 -0.00083 -3.13695 D8 2.93438 0.00006 0.00851 0.00335 0.01185 2.94623 D9 -0.20197 0.00007 0.01140 0.00349 0.01489 -0.18707 D10 -2.09297 -0.00016 -0.00084 0.00333 0.00248 -2.09049 D11 0.00171 -0.00015 -0.00076 0.00319 0.00243 0.00414 D12 2.10792 -0.00019 -0.00063 0.00266 0.00202 2.10994 D13 1.04956 -0.00039 -0.00117 0.00366 0.00247 1.05203 D14 -3.13894 -0.00039 -0.00108 0.00352 0.00241 -3.13653 D15 -1.03273 -0.00043 -0.00096 0.00298 0.00200 -1.03073 D16 -2.07267 0.00058 -0.00188 0.00341 0.00156 -2.07112 D17 0.02201 0.00058 -0.00179 0.00327 0.00150 0.02351 D18 2.12822 0.00054 -0.00167 0.00273 0.00109 2.12931 D19 1.36728 -0.00067 0.00007 -0.00610 -0.00603 1.36125 D20 1.58861 -0.00004 -0.01199 -0.01039 -0.02238 1.56624 D21 -1.75286 0.00030 -0.00103 -0.00600 -0.00702 -1.75988 D22 0.03421 -0.00001 -0.02313 -0.00258 -0.02571 0.00850 D23 2.11790 -0.00002 -0.02321 -0.00263 -0.02584 2.09206 D24 -2.05005 -0.00002 -0.02331 -0.00268 -0.02599 -2.07604 D25 -3.10218 0.00000 -0.02025 -0.00244 -0.02269 -3.12486 D26 -1.01849 -0.00002 -0.02033 -0.00249 -0.02282 -1.04131 D27 1.09675 -0.00001 -0.02043 -0.00254 -0.02297 1.07378 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.047199 0.001800 NO RMS Displacement 0.010649 0.001200 NO Predicted change in Energy=-4.719792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069798 -0.249379 0.051279 2 8 0 0.311307 0.910465 -0.287931 3 7 0 1.024417 -1.062035 0.539482 4 1 0 0.782849 -1.992032 0.803342 5 6 0 -1.313973 -0.857549 -0.052456 6 1 0 -1.657958 -1.163560 0.929329 7 1 0 -1.980022 -0.112854 -0.458761 8 1 0 -1.287987 -1.731331 -0.694342 9 6 0 2.411721 -0.626459 0.708567 10 1 0 2.469598 0.400616 0.387782 11 1 0 2.710360 -0.695975 1.747179 12 1 0 3.079314 -1.229752 0.105751 13 8 0 -2.088645 1.982204 -1.123894 14 1 0 -2.039812 2.093081 -2.084251 15 1 0 -1.112963 1.813474 -0.789728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.232326 0.000000 3 N 1.345381 2.254749 0.000000 4 H 2.027530 3.136513 0.996429 0.000000 5 C 1.515076 2.413060 2.420800 2.533003 0.000000 6 H 2.142858 3.108264 2.712457 2.580654 1.084375 7 H 2.116729 2.515264 3.305161 3.571788 1.078552 8 H 2.143762 3.114803 2.705087 2.568927 1.084522 9 C 2.461467 2.786913 1.463874 2.127674 3.809640 10 H 2.508937 2.318351 2.061773 2.956785 4.011508 11 H 3.169873 3.532390 2.105929 2.507168 4.411354 12 H 3.165642 3.520991 2.106859 2.518225 4.411863 13 O 3.319619 2.758120 4.661048 5.268231 3.132458 14 H 3.807632 3.186394 5.121350 5.744018 3.655304 15 H 2.522217 1.759481 3.821485 4.540248 2.778190 6 7 8 9 10 6 H 0.000000 7 H 1.770452 0.000000 8 H 1.759418 1.775916 0.000000 9 C 4.110900 4.573166 4.108131 0.000000 10 H 4.447093 4.558443 4.453722 1.077561 0.000000 11 H 4.468749 5.215926 4.797892 1.082928 1.763077 12 H 4.808785 5.211815 4.468227 1.083066 1.763348 13 O 3.781143 2.200788 3.823075 5.515100 5.056101 14 H 4.453446 2.740792 4.138020 5.917083 5.413886 15 H 3.480648 2.138240 3.550405 4.541097 4.027089 11 12 13 14 15 11 H 0.000000 12 H 1.765031 0.000000 13 O 6.200496 6.207777 0.000000 14 H 6.709905 6.484040 0.967969 0.000000 15 H 5.229822 5.257214 1.045031 1.616483 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231297 0.234359 -0.000270 2 8 0 -0.265285 -0.893438 -0.010687 3 7 0 1.562900 0.426099 0.010690 4 1 0 1.920030 1.356312 0.016529 5 6 0 -0.609135 1.494962 0.002347 6 1 0 -0.387343 2.089091 -0.877249 7 1 0 -1.648598 1.207258 -0.001973 8 1 0 -0.385253 2.088242 0.882167 9 6 0 2.513914 -0.686761 0.004144 10 1 0 1.942703 -1.600175 -0.018854 11 1 0 3.151611 -0.639547 -0.869839 12 1 0 3.129945 -0.670068 0.894794 13 8 0 -2.998190 -0.529104 -0.086317 14 1 0 -3.351785 -0.794699 0.774725 15 1 0 -2.020267 -0.894136 -0.136422 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8592444 1.6313700 1.3449459 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.0226287889 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 -0.000191 0.000204 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320721. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.234728198 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022697 -0.000072494 -0.000097022 2 8 0.000014319 0.000105534 -0.000023320 3 7 -0.000005207 0.000013214 0.000033267 4 1 0.000028193 -0.000001912 -0.000013552 5 6 -0.000074189 0.000014267 0.000048499 6 1 0.000008723 0.000013870 -0.000009098 7 1 -0.000024330 -0.000009443 -0.000002149 8 1 0.000005805 0.000012688 -0.000008491 9 6 0.000036583 -0.000041143 0.000042934 10 1 -0.000025174 -0.000009206 -0.000004591 11 1 0.000007879 0.000002679 0.000002024 12 1 -0.000006266 0.000008618 0.000002719 13 8 0.046731199 -0.008114299 0.015955159 14 1 -0.000019966 -0.000001397 0.000017685 15 1 -0.046700269 0.008079026 -0.015944067 ------------------------------------------------------------------- Cartesian Forces: Max 0.046731199 RMS 0.010545835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044988144 RMS 0.005883330 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 12 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.28D-06 DEPred=-4.72D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 1.5038D+00 2.0397D-01 Trust test= 9.08D-01 RLast= 6.80D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00039 0.00056 0.00180 0.00478 0.00859 Eigenvalues --- 0.01288 0.01865 0.02772 0.03630 0.04779 Eigenvalues --- 0.05896 0.06499 0.07499 0.07914 0.15331 Eigenvalues --- 0.15925 0.16460 0.16831 0.17077 0.18050 Eigenvalues --- 0.18865 0.19938 0.20617 0.23420 0.25848 Eigenvalues --- 0.33552 0.35761 0.35817 0.36030 0.36332 Eigenvalues --- 0.36418 0.37117 0.38058 0.44853 0.47673 Eigenvalues --- 0.53010 0.60606 0.891301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.12611063D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82603 0.13317 0.02932 0.01149 Iteration 1 RMS(Cart)= 0.00108214 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32876 0.00038 -0.00002 0.00014 0.00011 2.32887 R2 2.54240 0.00007 -0.00002 0.00009 0.00007 2.54247 R3 2.86308 0.00006 0.00002 0.00016 0.00017 2.86325 R4 6.27317 -0.00420 -0.00108 -0.00148 -0.00255 6.27062 R5 3.32494 0.00467 -0.00057 -0.00029 -0.00086 3.32407 R6 1.88298 -0.00001 -0.00003 0.00001 -0.00002 1.88296 R7 2.76632 0.00001 0.00004 -0.00005 -0.00001 2.76631 R8 2.04917 -0.00001 0.00001 -0.00003 -0.00002 2.04915 R9 2.03817 0.00001 0.00000 0.00001 0.00001 2.03818 R10 2.04945 -0.00001 -0.00002 -0.00002 -0.00004 2.04941 R11 2.03629 -0.00001 0.00001 -0.00003 -0.00002 2.03628 R12 2.04644 0.00000 -0.00001 0.00001 0.00000 2.04644 R13 2.04670 -0.00001 0.00001 -0.00003 -0.00003 2.04667 R14 1.82920 -0.00002 -0.00001 -0.00005 -0.00006 1.82913 R15 1.97482 -0.04499 0.00000 0.00000 0.00000 1.97482 A1 2.12861 0.00449 0.00007 -0.00013 -0.00007 2.12854 A2 2.13880 -0.00439 -0.00003 0.00014 0.00011 2.13891 A3 0.92389 -0.00862 0.00012 0.00041 0.00054 0.92443 A4 2.01577 -0.00010 -0.00003 -0.00001 -0.00005 2.01573 A5 3.05072 -0.00421 0.00017 0.00024 0.00042 3.05114 A6 1.21509 0.00423 -0.00015 -0.00028 -0.00043 1.21466 A7 1.98548 -0.00583 0.00003 -0.00064 -0.00060 1.98487 A8 2.08040 0.00000 -0.00001 0.00009 0.00008 2.08049 A9 2.13486 0.00004 0.00010 0.00000 0.00011 2.13497 A10 2.06790 -0.00004 -0.00010 -0.00009 -0.00019 2.06771 A11 1.91879 -0.00001 0.00000 -0.00025 -0.00025 1.91854 A12 1.88878 0.00004 0.00020 -0.00002 0.00018 1.88897 A13 1.91990 -0.00002 -0.00007 0.00002 -0.00005 1.91985 A14 1.91774 -0.00001 -0.00008 0.00004 -0.00004 1.91770 A15 1.89242 0.00001 -0.00006 0.00020 0.00014 1.89256 A16 1.92637 -0.00001 0.00001 0.00001 0.00001 1.92638 A17 1.87562 -0.00004 0.00002 -0.00024 -0.00022 1.87540 A18 1.93160 0.00002 0.00004 -0.00002 0.00001 1.93161 A19 1.93277 0.00001 0.00001 0.00009 0.00009 1.93286 A20 1.90910 0.00001 -0.00002 0.00011 0.00010 1.90920 A21 1.90935 0.00001 -0.00003 -0.00002 -0.00005 1.90931 A22 1.90505 0.00000 -0.00001 0.00008 0.00006 1.90512 A23 1.97733 0.00003 0.00061 -0.00043 0.00017 1.97750 D1 -3.07149 -0.00010 -0.00019 0.00082 0.00064 -3.07085 D2 0.07108 -0.00042 -0.00024 -0.00003 -0.00027 0.07082 D3 0.04833 -0.00121 -0.00024 0.00062 0.00038 0.04871 D4 3.13887 -0.00019 0.00020 0.00067 0.00087 3.13974 D5 0.00556 -0.00019 0.00013 0.00044 0.00056 0.00613 D6 -0.00364 0.00010 0.00025 0.00147 0.00172 -0.00192 D7 -3.13695 0.00010 0.00017 0.00124 0.00141 -3.13554 D8 2.94623 0.00012 -0.00074 -0.00169 -0.00244 2.94380 D9 -0.18707 0.00013 -0.00082 -0.00192 -0.00274 -0.18982 D10 -2.09049 -0.00008 -0.00056 0.00118 0.00061 -2.08987 D11 0.00414 -0.00007 -0.00054 0.00107 0.00053 0.00467 D12 2.10994 -0.00008 -0.00045 0.00108 0.00063 2.11057 D13 1.05203 -0.00038 -0.00061 0.00038 -0.00024 1.05179 D14 -3.13653 -0.00037 -0.00059 0.00027 -0.00032 -3.13685 D15 -1.03073 -0.00037 -0.00050 0.00028 -0.00022 -1.03095 D16 -2.07112 0.00045 -0.00056 0.00063 0.00007 -2.07104 D17 0.02351 0.00045 -0.00054 0.00052 -0.00001 0.02350 D18 2.12931 0.00045 -0.00045 0.00053 0.00009 2.12940 D19 1.36125 -0.00039 0.00106 -0.00124 -0.00018 1.36107 D20 1.56624 0.00005 0.00204 0.00123 0.00327 1.56950 D21 -1.75988 0.00036 0.00106 -0.00183 -0.00076 -1.76064 D22 0.00850 0.00000 0.00088 0.00059 0.00147 0.00997 D23 2.09206 -0.00001 0.00089 0.00057 0.00146 2.09352 D24 -2.07604 0.00001 0.00090 0.00071 0.00161 -2.07443 D25 -3.12486 0.00000 0.00080 0.00036 0.00117 -3.12370 D26 -1.04131 0.00000 0.00082 0.00034 0.00116 -1.04015 D27 1.07378 0.00001 0.00083 0.00048 0.00131 1.07509 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003906 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-2.638861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069972 -0.249209 0.050494 2 8 0 0.311767 0.910625 -0.288759 3 7 0 1.024442 -1.061968 0.538917 4 1 0 0.782953 -1.992160 0.802127 5 6 0 -1.314157 -0.856951 -0.052319 6 1 0 -1.657557 -1.162283 0.929869 7 1 0 -1.980292 -0.112294 -0.458570 8 1 0 -1.288741 -1.731027 -0.693791 9 6 0 2.411659 -0.626480 0.708886 10 1 0 2.469175 0.401151 0.389849 11 1 0 2.710223 -0.697748 1.747401 12 1 0 3.079452 -1.228468 0.105013 13 8 0 -2.088415 1.980811 -1.123937 14 1 0 -2.039849 2.091822 -2.084258 15 1 0 -1.112627 1.813093 -0.789574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.232385 0.000000 3 N 1.345417 2.254789 0.000000 4 H 2.027603 3.136592 0.996420 0.000000 5 C 1.515168 2.413267 2.420875 2.533111 0.000000 6 H 2.142746 3.108092 2.712199 2.580911 1.084363 7 H 2.116949 2.515697 3.305341 3.571943 1.078558 8 H 2.143792 3.115125 2.705184 2.568634 1.084501 9 C 2.461567 2.787030 1.463869 2.127547 3.809759 10 H 2.508845 2.318292 2.061599 2.956560 4.011475 11 H 3.170426 3.533468 2.105931 2.506673 4.411345 12 H 3.165263 3.520064 2.106908 2.518551 4.412095 13 O 3.318269 2.757480 4.659771 5.266780 3.130612 14 H 3.806434 3.185772 5.120285 5.742677 3.653856 15 H 2.521378 1.759024 3.820724 4.539459 2.777282 6 7 8 9 10 6 H 0.000000 7 H 1.770422 0.000000 8 H 1.759479 1.775913 0.000000 9 C 4.110284 4.573464 4.108587 0.000000 10 H 4.445881 4.558639 4.454479 1.077552 0.000000 11 H 4.467846 5.216319 4.797790 1.082927 1.763130 12 H 4.808743 5.211954 4.468977 1.083051 1.763300 13 O 3.779258 2.198975 3.821288 5.514334 5.055541 14 H 4.452000 2.739441 4.136634 5.916650 5.413951 15 H 3.479410 2.137644 3.549786 4.540650 4.026652 11 12 13 14 15 11 H 0.000000 12 H 1.765058 0.000000 13 O 6.200499 6.206177 0.000000 14 H 6.710178 6.482628 0.967935 0.000000 15 H 5.230176 5.255940 1.045031 1.616674 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230973 0.234078 0.000249 2 8 0 -0.265085 -0.894011 -0.010336 3 7 0 1.562532 0.426378 0.011151 4 1 0 1.919341 1.356698 0.017888 5 6 0 -0.609971 1.494453 0.001993 6 1 0 -0.387996 2.088003 -0.877931 7 1 0 -1.649386 1.206556 -0.002522 8 1 0 -0.386482 2.088238 0.881547 9 6 0 2.514134 -0.685966 0.003646 10 1 0 1.943225 -1.599504 -0.021453 11 1 0 3.152651 -0.636956 -0.869638 12 1 0 3.129236 -0.670622 0.894944 13 8 0 -2.997228 -0.528893 -0.086377 14 1 0 -3.351085 -0.794712 0.774450 15 1 0 -2.019545 -0.894498 -0.136967 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8616673 1.6318356 1.3453562 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.0375162055 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000013 -0.000107 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320721. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.234728442 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018069 -0.000009857 -0.000004665 2 8 -0.000002152 0.000025697 -0.000008776 3 7 -0.000013215 -0.000009083 0.000011022 4 1 -0.000005065 -0.000001013 0.000001498 5 6 -0.000013977 0.000017770 0.000018871 6 1 0.000006829 -0.000003955 -0.000005935 7 1 0.000004752 -0.000009969 -0.000007641 8 1 -0.000005258 -0.000009354 -0.000007072 9 6 0.000011077 -0.000002203 -0.000000396 10 1 0.000003302 0.000003398 -0.000000291 11 1 -0.000002288 -0.000001681 -0.000002054 12 1 0.000004751 0.000000092 0.000000974 13 8 0.046669754 -0.008018877 0.016009890 14 1 0.000013297 -0.000003776 -0.000000926 15 1 -0.046689875 0.008022812 -0.016004499 ------------------------------------------------------------------- Cartesian Forces: Max 0.046689875 RMS 0.010540021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044986384 RMS 0.005882893 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 12 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.44D-07 DEPred=-2.64D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 7.25D-03 DXMaxT set to 8.94D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00039 0.00056 0.00179 0.00479 0.00862 Eigenvalues --- 0.01410 0.01911 0.02731 0.03454 0.04750 Eigenvalues --- 0.05897 0.06542 0.07506 0.07914 0.15341 Eigenvalues --- 0.15916 0.16497 0.16928 0.17185 0.18070 Eigenvalues --- 0.18684 0.20187 0.20873 0.23433 0.25985 Eigenvalues --- 0.33760 0.35752 0.35835 0.36018 0.36280 Eigenvalues --- 0.36417 0.37295 0.38098 0.44950 0.47671 Eigenvalues --- 0.53038 0.60802 0.879061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.11438091D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03836 -0.00332 -0.01829 -0.01062 -0.00613 Iteration 1 RMS(Cart)= 0.00018089 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32887 0.00031 -0.00001 0.00004 0.00003 2.32890 R2 2.54247 0.00001 0.00000 0.00000 0.00000 2.54247 R3 2.86325 0.00001 0.00003 0.00003 0.00006 2.86331 R4 6.27062 -0.00415 0.00031 -0.00010 0.00021 6.27083 R5 3.32407 0.00466 0.00021 0.00001 0.00022 3.32429 R6 1.88296 0.00000 0.00000 0.00000 0.00001 1.88297 R7 2.76631 0.00002 0.00000 0.00005 0.00005 2.76636 R8 2.04915 -0.00001 -0.00002 -0.00001 -0.00003 2.04912 R9 2.03818 -0.00001 0.00000 -0.00002 -0.00002 2.03816 R10 2.04941 0.00001 0.00001 0.00003 0.00003 2.04945 R11 2.03628 0.00000 0.00000 0.00001 0.00001 2.03629 R12 2.04644 0.00000 0.00000 -0.00001 -0.00001 2.04643 R13 2.04667 0.00000 0.00000 0.00000 0.00001 2.04668 R14 1.82913 0.00000 0.00001 0.00000 0.00002 1.82915 R15 1.97482 -0.04499 0.00000 0.00000 0.00000 1.97482 A1 2.12854 0.00449 0.00005 0.00004 0.00009 2.12864 A2 2.13891 -0.00437 -0.00003 0.00001 -0.00001 2.13890 A3 0.92443 -0.00862 -0.00002 0.00003 0.00002 0.92445 A4 2.01573 -0.00012 -0.00002 -0.00006 -0.00008 2.01565 A5 3.05114 -0.00422 0.00003 0.00006 0.00009 3.05123 A6 1.21466 0.00427 -0.00002 -0.00002 -0.00003 1.21462 A7 1.98487 -0.00580 -0.00004 -0.00004 -0.00008 1.98480 A8 2.08049 -0.00001 -0.00002 -0.00004 -0.00006 2.08043 A9 2.13497 0.00001 0.00000 0.00006 0.00006 2.13503 A10 2.06771 0.00000 0.00002 -0.00002 0.00000 2.06771 A11 1.91854 0.00000 -0.00001 -0.00001 -0.00002 1.91851 A12 1.88897 0.00000 -0.00001 0.00006 0.00004 1.88901 A13 1.91985 0.00001 0.00000 0.00001 0.00000 1.91985 A14 1.91770 0.00001 0.00001 0.00007 0.00007 1.91777 A15 1.89256 0.00000 0.00003 -0.00005 -0.00002 1.89253 A16 1.92638 -0.00001 0.00000 -0.00007 -0.00007 1.92631 A17 1.87540 0.00000 -0.00002 0.00004 0.00002 1.87541 A18 1.93161 -0.00001 -0.00001 -0.00004 -0.00005 1.93156 A19 1.93286 0.00001 0.00002 0.00003 0.00005 1.93291 A20 1.90920 0.00000 0.00002 -0.00001 0.00001 1.90921 A21 1.90931 0.00000 0.00000 0.00000 -0.00001 1.90930 A22 1.90512 0.00000 0.00000 -0.00001 -0.00002 1.90510 A23 1.97750 -0.00002 -0.00023 -0.00028 -0.00051 1.97699 D1 -3.07085 -0.00016 0.00015 0.00010 0.00024 -3.07061 D2 0.07082 -0.00044 0.00015 0.00004 0.00019 0.07100 D3 0.04871 -0.00130 0.00012 0.00000 0.00012 0.04883 D4 3.13974 -0.00019 0.00007 -0.00015 -0.00008 3.13966 D5 0.00613 -0.00019 0.00004 -0.00011 -0.00007 0.00605 D6 -0.00192 0.00007 0.00007 -0.00010 -0.00003 -0.00195 D7 -3.13554 0.00007 0.00004 -0.00006 -0.00002 -3.13556 D8 2.94380 0.00012 -0.00022 -0.00116 -0.00138 2.94242 D9 -0.18982 0.00012 -0.00025 -0.00112 -0.00138 -0.19119 D10 -2.08987 -0.00011 0.00013 -0.00021 -0.00008 -2.08995 D11 0.00467 -0.00010 0.00012 -0.00010 0.00002 0.00469 D12 2.11057 -0.00010 0.00010 -0.00014 -0.00004 2.11053 D13 1.05179 -0.00037 0.00013 -0.00026 -0.00013 1.05166 D14 -3.13685 -0.00036 0.00012 -0.00015 -0.00003 -3.13688 D15 -1.03095 -0.00037 0.00010 -0.00019 -0.00009 -1.03104 D16 -2.07104 0.00047 0.00015 -0.00017 -0.00002 -2.07106 D17 0.02350 0.00048 0.00014 -0.00006 0.00008 0.02358 D18 2.12940 0.00047 0.00013 -0.00010 0.00002 2.12942 D19 1.36107 -0.00042 -0.00021 0.00028 0.00007 1.36113 D20 1.56950 0.00004 0.00009 0.00135 0.00144 1.57094 D21 -1.76064 0.00037 -0.00019 0.00032 0.00013 -1.76051 D22 0.00997 0.00000 0.00044 -0.00013 0.00031 0.01028 D23 2.09352 0.00000 0.00045 -0.00015 0.00030 2.09382 D24 -2.07443 0.00000 0.00045 -0.00017 0.00028 -2.07414 D25 -3.12370 0.00000 0.00042 -0.00010 0.00031 -3.12338 D26 -1.04015 0.00000 0.00042 -0.00011 0.00031 -1.03985 D27 1.07509 0.00000 0.00042 -0.00014 0.00029 1.07538 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-3.570270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2324 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.3454 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5152 -DE/DX = 0.0 ! ! R4 R(1,13) 3.3183 -DE/DX = -0.0042 ! ! R5 R(2,15) 1.759 -DE/DX = 0.0047 ! ! R6 R(3,4) 0.9964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4639 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0786 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0776 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0829 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0831 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9679 -DE/DX = 0.0 ! ! R15 R(13,15) 1.045 -DE/DX = -0.045 ! ! A1 A(2,1,3) 121.9566 -DE/DX = 0.0045 ! ! A2 A(2,1,5) 122.5507 -DE/DX = -0.0044 ! ! A3 A(2,1,13) 52.966 -DE/DX = -0.0086 ! ! A4 A(3,1,5) 115.4927 -DE/DX = -0.0001 ! ! A5 A(3,1,13) 174.8172 -DE/DX = -0.0042 ! ! A6 A(5,1,13) 69.5948 -DE/DX = 0.0043 ! ! A7 A(1,2,15) 113.725 -DE/DX = -0.0058 ! ! A8 A(1,3,4) 119.203 -DE/DX = 0.0 ! ! A9 A(1,3,9) 122.3245 -DE/DX = 0.0 ! ! A10 A(4,3,9) 118.4709 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.9241 -DE/DX = 0.0 ! ! A12 A(1,5,7) 108.2298 -DE/DX = 0.0 ! ! A13 A(1,5,8) 109.9991 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.8762 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4354 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.3736 -DE/DX = 0.0 ! ! A17 A(3,9,10) 107.4524 -DE/DX = 0.0 ! ! A18 A(3,9,11) 110.673 -DE/DX = 0.0 ! ! A19 A(3,9,12) 110.7448 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.3889 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.3953 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.1552 -DE/DX = 0.0 ! ! A23 A(1,13,14) 113.3024 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) -175.9469 -DE/DX = -0.0002 ! ! D2 D(5,1,2,15) 4.0575 -DE/DX = -0.0004 ! ! D3 D(13,1,2,15) 2.7907 -DE/DX = -0.0013 ! ! D4 D(2,1,3,4) 179.8939 -DE/DX = -0.0002 ! ! D5 D(2,1,3,9) 0.351 -DE/DX = -0.0002 ! ! D6 D(5,1,3,4) -0.1102 -DE/DX = 0.0001 ! ! D7 D(5,1,3,9) -179.653 -DE/DX = 0.0001 ! ! D8 D(13,1,3,4) 168.6671 -DE/DX = 0.0001 ! ! D9 D(13,1,3,9) -10.8758 -DE/DX = 0.0001 ! ! D10 D(2,1,5,6) -119.741 -DE/DX = -0.0001 ! ! D11 D(2,1,5,7) 0.2675 -DE/DX = -0.0001 ! ! D12 D(2,1,5,8) 120.9266 -DE/DX = -0.0001 ! ! D13 D(3,1,5,6) 60.2631 -DE/DX = -0.0004 ! ! D14 D(3,1,5,7) -179.7284 -DE/DX = -0.0004 ! ! D15 D(3,1,5,8) -59.0693 -DE/DX = -0.0004 ! ! D16 D(13,1,5,6) -118.662 -DE/DX = 0.0005 ! ! D17 D(13,1,5,7) 1.3464 -DE/DX = 0.0005 ! ! D18 D(13,1,5,8) 122.0055 -DE/DX = 0.0005 ! ! D19 D(2,1,13,14) 77.9833 -DE/DX = -0.0004 ! ! D20 D(3,1,13,14) 89.9258 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -100.8774 -DE/DX = 0.0004 ! ! D22 D(1,3,9,10) 0.5714 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) 119.9498 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -118.8559 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -178.9747 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) -59.5963 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 61.5981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02661551 RMS(Int)= 0.00795611 Iteration 2 RMS(Cart)= 0.00236075 RMS(Int)= 0.00786544 Iteration 3 RMS(Cart)= 0.00045888 RMS(Int)= 0.00786432 Iteration 4 RMS(Cart)= 0.00009673 RMS(Int)= 0.00786427 Iteration 5 RMS(Cart)= 0.00002051 RMS(Int)= 0.00786427 Iteration 6 RMS(Cart)= 0.00000435 RMS(Int)= 0.00786427 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00786427 Iteration 1 RMS(Cart)= 0.00326869 RMS(Int)= 0.00099726 Iteration 2 RMS(Cart)= 0.00043391 RMS(Int)= 0.00105157 Iteration 3 RMS(Cart)= 0.00005674 RMS(Int)= 0.00106675 Iteration 4 RMS(Cart)= 0.00000740 RMS(Int)= 0.00106886 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00106914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069443 -0.251320 0.049349 2 8 0 0.285656 0.912836 -0.300638 3 7 0 1.025560 -1.061035 0.539606 4 1 0 0.785516 -1.990512 0.806647 5 6 0 -1.313858 -0.861805 -0.048711 6 1 0 -1.654381 -1.165301 0.935031 7 1 0 -1.982286 -0.119427 -0.455332 8 1 0 -1.288367 -1.737464 -0.688051 9 6 0 2.412499 -0.623256 0.706143 10 1 0 2.468333 0.403330 0.383446 11 1 0 2.712528 -0.690545 1.744497 12 1 0 3.080242 -1.226526 0.103489 13 8 0 -2.042577 2.008654 -1.118976 14 1 0 -1.990626 2.120435 -2.079038 15 1 0 -1.189677 1.760849 -0.796113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234705 0.000000 3 N 1.345419 2.269281 0.000000 4 H 2.027573 3.147280 0.996423 0.000000 5 C 1.515200 2.402346 2.420473 2.532388 0.000000 6 H 2.142746 3.099883 2.710962 2.578866 1.084349 7 H 2.117001 2.496610 3.305098 3.571313 1.078546 8 H 2.143836 3.106723 2.705357 2.568880 1.084520 9 C 2.461632 2.810098 1.463894 2.127572 3.809521 10 H 2.508956 2.343426 2.061636 2.956595 4.011520 11 H 3.170543 3.555716 2.105916 2.506562 4.410976 12 H 3.165259 3.542583 2.106965 2.518705 4.411836 13 O 3.306522 2.700215 4.646219 5.263027 3.148973 14 H 3.794620 3.130889 5.106509 5.738818 3.670695 15 H 2.519725 1.772352 3.828114 4.532432 2.729899 6 7 8 9 10 6 H 0.000000 7 H 1.770447 0.000000 8 H 1.759469 1.775874 0.000000 9 C 4.109223 4.573512 4.108728 0.000000 10 H 4.445404 4.559039 4.454649 1.077558 0.000000 11 H 4.466601 5.216005 4.797967 1.082923 1.763138 12 H 4.807480 5.212210 4.469042 1.083054 1.763303 13 O 3.800478 2.229974 3.845508 5.486868 5.018231 14 H 4.471436 2.766491 4.160697 5.888344 5.375369 15 H 3.431496 2.068768 3.501373 4.573446 4.076181 11 12 13 14 15 11 H 0.000000 12 H 1.765048 0.000000 13 O 6.172210 6.180944 0.000000 14 H 6.681369 6.455949 0.967943 0.000000 15 H 5.262246 5.288279 0.945032 1.554580 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233194 0.238878 0.001989 2 8 0 -0.298959 -0.875225 -0.007261 3 7 0 1.566833 0.416349 0.009888 4 1 0 1.933939 1.342669 0.014743 5 6 0 -0.592954 1.509039 0.003601 6 1 0 -0.364543 2.099499 -0.876739 7 1 0 -1.635671 1.233378 -0.000068 8 1 0 -0.361982 2.100623 0.882727 9 6 0 2.506055 -0.706497 0.001768 10 1 0 1.925027 -1.613692 -0.021345 11 1 0 3.143425 -0.665400 -0.872756 12 1 0 3.122984 -0.697100 0.891889 13 8 0 -2.977688 -0.545331 -0.089350 14 1 0 -3.330813 -0.812289 0.771434 15 1 0 -2.064788 -0.786198 -0.130353 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8052194 1.6436681 1.3511785 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.5976124423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.29D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000352 -0.000084 0.002549 Ang= -0.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.236640953 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003614006 0.004558181 -0.002185213 2 8 0.005372816 -0.008286133 0.003455001 3 7 0.000693808 0.002466301 -0.000732575 4 1 -0.000141037 0.000098454 -0.000062144 5 6 0.000071742 -0.001504265 0.000493727 6 1 -0.000332919 -0.000036163 -0.000091876 7 1 -0.000036762 -0.000877931 0.000245109 8 1 -0.000381656 -0.000025508 -0.000046503 9 6 -0.000007955 -0.000087600 0.000024668 10 1 -0.000018845 0.000244946 -0.000073358 11 1 0.000020566 0.000080766 -0.000029283 12 1 0.000018106 0.000068481 -0.000012384 13 8 -0.032196917 0.006813133 -0.013795525 14 1 0.000426410 -0.000175587 0.002744548 15 1 0.030126648 -0.003337076 0.010065808 ------------------------------------------------------------------- Cartesian Forces: Max 0.032196917 RMS 0.007393849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034504666 RMS 0.005104025 Search for a local minimum. Step number 1 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00019 0.00056 0.00178 0.00469 0.00862 Eigenvalues --- 0.01410 0.01910 0.02749 0.03430 0.04750 Eigenvalues --- 0.05896 0.06551 0.07507 0.07914 0.15343 Eigenvalues --- 0.15925 0.16518 0.16936 0.17254 0.18107 Eigenvalues --- 0.18680 0.20172 0.20838 0.23482 0.26154 Eigenvalues --- 0.33749 0.35748 0.35835 0.36021 0.36276 Eigenvalues --- 0.36418 0.37296 0.38087 0.44769 0.47674 Eigenvalues --- 0.53153 0.60608 0.864241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50772671D-03 EMin= 1.86744354D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02674035 RMS(Int)= 0.00137183 Iteration 2 RMS(Cart)= 0.00128873 RMS(Int)= 0.00057699 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00057698 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00057698 Iteration 1 RMS(Cart)= 0.00021039 RMS(Int)= 0.00005722 Iteration 2 RMS(Cart)= 0.00002096 RMS(Int)= 0.00005972 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00006024 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33326 -0.00216 0.00000 -0.00808 -0.00798 2.32527 R2 2.54247 -0.00165 0.00000 0.00616 0.00616 2.54863 R3 2.86331 0.00157 0.00000 0.00221 0.00221 2.86552 R4 6.24842 -0.00151 0.00000 0.03667 0.03533 6.28375 R5 3.34926 0.00406 0.00000 0.14888 0.15040 3.49966 R6 1.88297 -0.00007 0.00000 -0.00035 -0.00035 1.88261 R7 2.76636 0.00009 0.00000 -0.00142 -0.00142 2.76493 R8 2.04912 0.00003 0.00000 0.00081 0.00081 2.04993 R9 2.03816 -0.00067 0.00000 -0.00145 -0.00145 2.03670 R10 2.04945 0.00004 0.00000 -0.00014 -0.00014 2.04930 R11 2.03629 0.00025 0.00000 0.00056 0.00056 2.03685 R12 2.04643 -0.00003 0.00000 0.00020 0.00020 2.04663 R13 2.04668 -0.00002 0.00000 0.00006 0.00006 2.04674 R14 1.82915 -0.00272 0.00000 -0.00495 -0.00495 1.82420 R15 1.78585 0.03450 0.00000 0.00000 0.00000 1.78585 A1 2.14872 -0.00848 0.00000 -0.01920 -0.01776 2.13096 A2 2.11930 0.00819 0.00000 0.02328 0.02186 2.14116 A3 0.88571 0.00974 0.00000 0.03347 0.03067 0.91637 A4 2.01516 0.00029 0.00000 -0.00408 -0.00411 2.01106 A5 3.03218 0.00128 0.00000 0.01450 0.01311 3.04528 A6 1.23383 -0.00155 0.00000 -0.01031 -0.00891 1.22492 A7 1.96558 0.01500 0.00000 0.01478 0.01287 1.97845 A8 2.08043 0.00015 0.00000 0.00265 0.00265 2.08307 A9 2.13503 -0.00062 0.00000 -0.00222 -0.00222 2.13281 A10 2.06771 0.00047 0.00000 -0.00040 -0.00041 2.06730 A11 1.91851 0.00029 0.00000 0.00143 0.00143 1.91994 A12 1.88901 0.00073 0.00000 0.00175 0.00175 1.89076 A13 1.91985 0.00034 0.00000 0.00293 0.00292 1.92277 A14 1.91777 -0.00049 0.00000 -0.00250 -0.00250 1.91528 A15 1.89253 -0.00031 0.00000 -0.00131 -0.00131 1.89122 A16 1.92631 -0.00054 0.00000 -0.00229 -0.00229 1.92401 A17 1.87541 -0.00009 0.00000 -0.00007 -0.00007 1.87534 A18 1.93156 0.00009 0.00000 0.00018 0.00018 1.93174 A19 1.93291 0.00008 0.00000 0.00106 0.00106 1.93397 A20 1.90921 -0.00004 0.00000 -0.00090 -0.00090 1.90831 A21 1.90930 -0.00002 0.00000 -0.00061 -0.00061 1.90869 A22 1.90510 -0.00001 0.00000 0.00029 0.00029 1.90540 A23 1.97699 -0.00057 0.00000 0.02733 0.02733 2.00432 D1 -3.07154 0.00004 0.00000 0.00047 0.00041 -3.07113 D2 0.06885 0.00030 0.00000 -0.00240 -0.00253 0.06632 D3 0.04262 0.00053 0.00000 0.00419 0.00372 0.04634 D4 3.13878 0.00021 0.00000 0.00025 0.00021 3.13899 D5 0.00517 0.00022 0.00000 -0.00407 -0.00412 0.00105 D6 -0.00167 -0.00003 0.00000 0.00294 0.00293 0.00126 D7 -3.13529 -0.00003 0.00000 -0.00138 -0.00139 -3.13668 D8 2.94302 -0.00018 0.00000 -0.00447 -0.00442 2.93860 D9 -0.19059 -0.00017 0.00000 -0.00879 -0.00874 -0.19933 D10 -2.09045 -0.00007 0.00000 0.00826 0.00827 -2.08217 D11 0.00420 -0.00006 0.00000 0.00714 0.00714 0.01134 D12 2.11004 -0.00007 0.00000 0.00717 0.00718 2.11722 D13 1.05003 0.00016 0.00000 0.00559 0.00551 1.05553 D14 -3.13852 0.00017 0.00000 0.00446 0.00438 -3.13414 D15 -1.03268 0.00016 0.00000 0.00450 0.00441 -1.02826 D16 -2.06893 -0.00007 0.00000 0.00353 0.00360 -2.06533 D17 0.02571 -0.00006 0.00000 0.00240 0.00247 0.02819 D18 2.13155 -0.00008 0.00000 0.00243 0.00251 2.13406 D19 1.35916 -0.00015 0.00000 -0.00202 -0.00223 1.35693 D20 1.57113 -0.00024 0.00000 -0.00009 -0.00003 1.57110 D21 -1.75872 -0.00046 0.00000 -0.00822 -0.00807 -1.76679 D22 0.01028 0.00000 0.00000 0.00215 0.00215 0.01243 D23 2.09382 -0.00005 0.00000 0.00112 0.00112 2.09494 D24 -2.07414 0.00004 0.00000 0.00232 0.00232 -2.07182 D25 -3.12338 0.00001 0.00000 -0.00215 -0.00215 -3.12554 D26 -1.03985 -0.00005 0.00000 -0.00319 -0.00319 -1.04303 D27 1.07538 0.00005 0.00000 -0.00198 -0.00198 1.07339 Item Value Threshold Converged? Maximum Force 0.011471 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.153378 0.001800 NO RMS Displacement 0.025912 0.001200 NO Predicted change in Energy=-7.173598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074891 -0.253141 0.050868 2 8 0 0.314863 0.905056 -0.288363 3 7 0 1.029874 -1.067915 0.543906 4 1 0 0.789638 -1.997984 0.808004 5 6 0 -1.308801 -0.865421 -0.048587 6 1 0 -1.653774 -1.164702 0.935365 7 1 0 -1.977539 -0.126916 -0.459689 8 1 0 -1.284070 -1.744056 -0.683729 9 6 0 2.416541 -0.632053 0.711108 10 1 0 2.473443 0.395183 0.389676 11 1 0 2.716246 -0.699998 1.749622 12 1 0 3.084618 -1.234527 0.107968 13 8 0 -2.070782 1.995854 -1.130307 14 1 0 -2.035125 2.127521 -2.085944 15 1 0 -1.192018 1.842014 -0.818551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.230482 0.000000 3 N 1.348679 2.257549 0.000000 4 H 2.031894 3.139279 0.996237 0.000000 5 C 1.516370 2.414200 2.421043 2.533751 0.000000 6 H 2.145125 3.107562 2.713774 2.584732 1.084775 7 H 2.118742 2.519806 3.307146 3.572843 1.077777 8 H 2.146913 3.119407 2.705290 2.567102 1.084443 9 C 2.462279 2.789032 1.463140 2.126492 3.809169 10 H 2.507622 2.319305 2.061149 2.955917 4.010806 11 H 3.172097 3.534999 2.105460 2.506637 4.411566 12 H 3.166202 3.522277 2.107077 2.517905 4.411674 13 O 3.325216 2.754997 4.669447 5.281078 3.152399 14 H 3.832190 3.201275 5.149868 5.777024 3.692704 15 H 2.598196 1.851939 3.906505 4.617166 2.817212 6 7 8 9 10 6 H 0.000000 7 H 1.768615 0.000000 8 H 1.758919 1.773763 0.000000 9 C 4.111140 4.575354 4.108120 0.000000 10 H 4.445778 4.561277 4.455048 1.077855 0.000000 11 H 4.469456 5.219300 4.797268 1.083028 1.762903 12 H 4.810594 5.212913 4.468986 1.083087 1.763193 13 O 3.798685 2.228132 3.847762 5.516590 5.051977 14 H 4.484692 2.780379 4.185618 5.937683 5.427419 15 H 3.511379 2.150002 3.589784 4.634928 4.121739 11 12 13 14 15 11 H 0.000000 12 H 1.765346 0.000000 13 O 6.203002 6.208609 0.000000 14 H 6.729186 6.506027 0.965324 0.000000 15 H 5.322768 5.349126 0.945032 1.548751 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233663 0.234930 0.001517 2 8 0 -0.270042 -0.887666 -0.010496 3 7 0 1.569427 0.420947 0.009841 4 1 0 1.933274 1.348335 0.017237 5 6 0 -0.595622 1.504443 0.002731 6 1 0 -0.373105 2.093900 -0.880311 7 1 0 -1.637540 1.228742 0.003263 8 1 0 -0.364949 2.100852 0.878575 9 6 0 2.512477 -0.697713 0.003876 10 1 0 1.934759 -1.607342 -0.020362 11 1 0 3.151010 -0.655016 -0.869852 12 1 0 3.127914 -0.686884 0.895054 13 8 0 -3.000890 -0.531391 -0.084951 14 1 0 -3.375682 -0.804526 0.761676 15 1 0 -2.117318 -0.862188 -0.139337 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8178939 1.6271449 1.3403197 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.0642453728 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.29D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 0.000058 -0.000543 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320693. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.237391650 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247823 -0.000266137 0.000770427 2 8 0.000052208 -0.001214245 -0.000086219 3 7 -0.000468175 0.000604326 -0.000691342 4 1 -0.000260527 0.000032364 -0.000038819 5 6 0.000101170 -0.000047450 0.000146666 6 1 0.000305174 0.000148238 -0.000141161 7 1 -0.000061633 0.000307305 -0.000092093 8 1 0.000256485 -0.000011355 -0.000044268 9 6 0.000005492 0.000251498 0.000148208 10 1 -0.000053380 -0.000140184 0.000027458 11 1 0.000147709 -0.000027373 -0.000021301 12 1 0.000083825 -0.000057425 0.000018788 13 8 -0.029498522 0.004919490 -0.010837448 14 1 -0.000274523 0.000042975 -0.000282959 15 1 0.029416872 -0.004542025 0.011124063 ------------------------------------------------------------------- Cartesian Forces: Max 0.029498522 RMS 0.006709078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029110418 RMS 0.003816968 Search for a local minimum. Step number 2 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.51D-04 DEPred=-7.17D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.5038D+00 4.9721D-01 Trust test= 1.05D+00 RLast= 1.66D-01 DXMaxT set to 8.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00056 0.00179 0.00475 0.00865 Eigenvalues --- 0.01375 0.01910 0.02825 0.03462 0.04512 Eigenvalues --- 0.05872 0.06526 0.07496 0.07915 0.15352 Eigenvalues --- 0.15995 0.16185 0.16730 0.17023 0.17997 Eigenvalues --- 0.18795 0.20251 0.20652 0.22595 0.25137 Eigenvalues --- 0.33944 0.35766 0.35835 0.35991 0.36280 Eigenvalues --- 0.36434 0.37305 0.38235 0.45265 0.47702 Eigenvalues --- 0.52808 0.61357 0.878771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.64413692D-05 EMin= 3.23421900D-04 Quartic linear search produced a step of 0.15020. Iteration 1 RMS(Cart)= 0.00962977 RMS(Int)= 0.00023854 Iteration 2 RMS(Cart)= 0.00015125 RMS(Int)= 0.00010990 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010990 Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32527 -0.00089 -0.00120 -0.00052 -0.00171 2.32357 R2 2.54863 -0.00099 0.00093 -0.00224 -0.00131 2.54732 R3 2.86552 -0.00070 0.00033 -0.00168 -0.00134 2.86418 R4 6.28375 0.00243 0.00531 0.02315 0.02821 6.31196 R5 3.49966 -0.00225 0.02259 0.02772 0.05058 3.55024 R6 1.88261 0.00002 -0.00005 0.00000 -0.00005 1.88257 R7 2.76493 0.00020 -0.00021 0.00017 -0.00005 2.76489 R8 2.04993 -0.00027 0.00012 -0.00081 -0.00069 2.04924 R9 2.03670 0.00028 -0.00022 0.00100 0.00078 2.03748 R10 2.04930 0.00004 -0.00002 0.00025 0.00022 2.04952 R11 2.03685 -0.00014 0.00008 -0.00024 -0.00016 2.03669 R12 2.04663 0.00002 0.00003 -0.00003 0.00000 2.04662 R13 2.04674 0.00007 0.00001 0.00022 0.00023 2.04697 R14 1.82420 0.00028 -0.00074 0.00124 0.00050 1.82470 R15 1.78585 0.02911 0.00000 0.00000 0.00000 1.78585 A1 2.13096 -0.00267 -0.00267 0.00266 0.00024 2.13121 A2 2.14116 0.00263 0.00328 -0.00277 0.00024 2.14140 A3 0.91637 0.00551 0.00461 0.00136 0.00543 0.92180 A4 2.01106 0.00004 -0.00062 0.00012 -0.00048 2.01057 A5 3.04528 0.00291 0.00197 0.00370 0.00538 3.05066 A6 1.22492 -0.00289 -0.00134 -0.00406 -0.00512 1.21981 A7 1.97845 0.00425 0.00193 -0.00183 -0.00026 1.97819 A8 2.08307 -0.00034 0.00040 -0.00206 -0.00166 2.08141 A9 2.13281 0.00019 -0.00033 0.00052 0.00018 2.13299 A10 2.06730 0.00015 -0.00006 0.00155 0.00148 2.06878 A11 1.91994 -0.00029 0.00021 -0.00157 -0.00136 1.91859 A12 1.89076 -0.00011 0.00026 -0.00068 -0.00041 1.89035 A13 1.92277 -0.00029 0.00044 -0.00238 -0.00194 1.92083 A14 1.91528 0.00020 -0.00038 0.00133 0.00095 1.91623 A15 1.89122 0.00026 -0.00020 0.00160 0.00140 1.89262 A16 1.92401 0.00022 -0.00034 0.00170 0.00135 1.92537 A17 1.87534 -0.00009 -0.00001 -0.00070 -0.00071 1.87463 A18 1.93174 0.00019 0.00003 0.00029 0.00031 1.93205 A19 1.93397 0.00002 0.00016 0.00114 0.00130 1.93527 A20 1.90831 -0.00001 -0.00014 0.00054 0.00040 1.90871 A21 1.90869 0.00002 -0.00009 -0.00039 -0.00048 1.90821 A22 1.90540 -0.00013 0.00004 -0.00087 -0.00082 1.90457 A23 2.00432 0.00038 0.00411 -0.01328 -0.00917 1.99515 D1 -3.07113 0.00096 0.00006 0.01126 0.01124 -3.05988 D2 0.06632 0.00098 -0.00038 0.01493 0.01451 0.08082 D3 0.04634 0.00179 0.00056 0.00983 0.01037 0.05671 D4 3.13899 0.00002 0.00003 0.00277 0.00282 -3.14138 D5 0.00105 0.00005 -0.00062 0.00208 0.00148 0.00253 D6 0.00126 0.00000 0.00044 -0.00064 -0.00022 0.00104 D7 -3.13668 0.00003 -0.00021 -0.00133 -0.00156 -3.13824 D8 2.93860 -0.00001 -0.00066 -0.01724 -0.01791 2.92069 D9 -0.19933 0.00003 -0.00131 -0.01793 -0.01925 -0.21858 D10 -2.08217 0.00018 0.00124 0.00127 0.00251 -2.07966 D11 0.01134 0.00019 0.00107 0.00154 0.00262 0.01396 D12 2.11722 0.00022 0.00108 0.00177 0.00284 2.12006 D13 1.05553 0.00018 0.00083 0.00471 0.00557 1.06110 D14 -3.13414 0.00019 0.00066 0.00499 0.00567 -3.12846 D15 -1.02826 0.00022 0.00066 0.00521 0.00590 -1.02236 D16 -2.06533 -0.00042 0.00054 0.00561 0.00612 -2.05920 D17 0.02819 -0.00041 0.00037 0.00589 0.00623 0.03442 D18 2.13406 -0.00038 0.00038 0.00611 0.00645 2.14052 D19 1.35693 0.00053 -0.00033 -0.00482 -0.00515 1.35178 D20 1.57110 0.00000 -0.00001 0.01602 0.01602 1.58712 D21 -1.76679 -0.00021 -0.00121 -0.00020 -0.00141 -1.76821 D22 0.01243 -0.00003 0.00032 0.00919 0.00951 0.02194 D23 2.09494 0.00001 0.00017 0.00958 0.00974 2.10468 D24 -2.07182 -0.00001 0.00035 0.00944 0.00979 -2.06204 D25 -3.12554 0.00000 -0.00032 0.00851 0.00819 -3.11735 D26 -1.04303 0.00004 -0.00048 0.00890 0.00842 -1.03461 D27 1.07339 0.00002 -0.00030 0.00876 0.00846 1.08186 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.035988 0.001800 NO RMS Displacement 0.009706 0.001200 NO Predicted change in Energy=-1.381980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078741 -0.253414 0.051449 2 8 0 0.321502 0.902309 -0.290946 3 7 0 1.031080 -1.069240 0.545962 4 1 0 0.787170 -1.998328 0.810044 5 6 0 -1.305054 -0.863517 -0.049082 6 1 0 -1.652501 -1.155884 0.935675 7 1 0 -1.970971 -0.125690 -0.467003 8 1 0 -1.277624 -1.745880 -0.679128 9 6 0 2.418788 -0.636715 0.712985 10 1 0 2.475727 0.392678 0.398820 11 1 0 2.721279 -0.712834 1.750121 12 1 0 3.085626 -1.234900 0.104016 13 8 0 -2.084963 1.996880 -1.136461 14 1 0 -2.043028 2.122393 -2.092938 15 1 0 -1.207769 1.861057 -0.812166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229579 0.000000 3 N 1.347985 2.256307 0.000000 4 H 2.030286 3.137311 0.996211 0.000000 5 C 1.515659 2.412950 2.419488 2.530473 0.000000 6 H 2.143247 3.104424 2.713115 2.584084 1.084410 7 H 2.118118 2.518573 3.305857 3.570009 1.078189 8 H 2.144976 3.117819 2.699779 2.558269 1.084562 9 C 2.461781 2.788383 1.463115 2.127343 3.807780 10 H 2.506719 2.318660 2.060548 2.955882 4.009108 11 H 3.174832 3.540279 2.105658 2.505398 4.412618 12 H 3.163453 3.516253 2.108060 2.522736 4.409017 13 O 3.340145 2.775618 4.684161 5.291476 3.157930 14 H 3.839891 3.213531 5.157563 5.780802 3.692914 15 H 2.621436 1.878706 3.929834 4.637478 2.831090 6 7 8 9 10 6 H 0.000000 7 H 1.769245 0.000000 8 H 1.759607 1.775033 0.000000 9 C 4.110295 4.574221 4.102644 0.000000 10 H 4.441680 4.559766 4.452308 1.077771 0.000000 11 H 4.470970 5.222795 4.791624 1.083026 1.763084 12 H 4.811211 5.208222 4.462328 1.083209 1.762922 13 O 3.797459 2.228558 3.856060 5.535345 5.072518 14 H 4.480191 2.775380 4.189062 5.949259 5.442418 15 H 3.514921 2.156103 3.610066 4.660135 4.146174 11 12 13 14 15 11 H 0.000000 12 H 1.764925 0.000000 13 O 6.226947 6.222393 0.000000 14 H 6.745831 6.511614 0.965588 0.000000 15 H 5.350481 5.371925 0.945032 1.551236 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236896 0.232663 0.001182 2 8 0 -0.264334 -0.890081 -0.007607 3 7 0 1.571577 0.421441 0.008563 4 1 0 1.931889 1.350182 0.015764 5 6 0 -0.594103 1.500203 0.003381 6 1 0 -0.376453 2.086367 -0.882613 7 1 0 -1.635822 1.222241 0.010418 8 1 0 -0.358034 2.098185 0.876859 9 6 0 2.517195 -0.695021 0.003504 10 1 0 1.941141 -1.605345 -0.029067 11 1 0 3.161810 -0.646758 -0.865454 12 1 0 3.127142 -0.688470 0.898638 13 8 0 -3.014854 -0.525796 -0.085030 14 1 0 -3.382179 -0.798424 0.765327 15 1 0 -2.136954 -0.868114 -0.157111 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8443309 1.6173376 1.3347445 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.8742124572 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000034 0.000166 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320693. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.237412743 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032421 -0.000364772 0.000090369 2 8 -0.000397979 0.000527111 -0.000216736 3 7 0.000073580 -0.000145293 -0.000175271 4 1 0.000019693 -0.000038111 0.000061690 5 6 0.000091898 0.000154574 -0.000113503 6 1 -0.000011760 -0.000037492 -0.000009906 7 1 -0.000008219 -0.000016197 0.000082353 8 1 -0.000039782 0.000036318 0.000048740 9 6 0.000033234 0.000156530 0.000155628 10 1 -0.000004326 -0.000065527 0.000025040 11 1 0.000053832 -0.000002536 0.000001638 12 1 -0.000045867 -0.000077639 -0.000018283 13 8 -0.029359895 0.004439651 -0.010635552 14 1 0.000315007 -0.000106889 0.000217415 15 1 0.029313005 -0.004459730 0.010486379 ------------------------------------------------------------------- Cartesian Forces: Max 0.029359895 RMS 0.006641463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028409225 RMS 0.003709524 Search for a local minimum. Step number 3 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.11D-05 DEPred=-1.38D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 1.5038D+00 2.2672D-01 Trust test= 1.53D+00 RLast= 7.56D-02 DXMaxT set to 8.94D-01 ITU= 1 1 0 Eigenvalues --- 0.00038 0.00056 0.00180 0.00477 0.00865 Eigenvalues --- 0.01070 0.01901 0.02852 0.03409 0.04513 Eigenvalues --- 0.05888 0.06512 0.07487 0.07916 0.15346 Eigenvalues --- 0.15876 0.16477 0.16640 0.17078 0.17945 Eigenvalues --- 0.18789 0.20294 0.20528 0.22409 0.24778 Eigenvalues --- 0.34019 0.35753 0.35836 0.35964 0.36412 Eigenvalues --- 0.36436 0.37303 0.38046 0.46170 0.47740 Eigenvalues --- 0.52807 0.62665 0.917411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.12315884D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77182 0.22818 Iteration 1 RMS(Cart)= 0.00704552 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32357 0.00050 0.00039 0.00024 0.00063 2.32419 R2 2.54732 0.00021 0.00030 -0.00031 -0.00001 2.54731 R3 2.86418 -0.00009 0.00031 -0.00069 -0.00039 2.86379 R4 6.31196 0.00214 -0.00644 -0.00147 -0.00789 6.30407 R5 3.55024 -0.00279 -0.01154 0.00018 -0.01138 3.53886 R6 1.88257 0.00005 0.00001 0.00016 0.00017 1.88274 R7 2.76489 0.00006 0.00001 0.00029 0.00030 2.76519 R8 2.04924 0.00000 0.00016 -0.00023 -0.00008 2.04916 R9 2.03748 -0.00004 -0.00018 0.00000 -0.00018 2.03731 R10 2.04952 -0.00006 -0.00005 0.00008 0.00003 2.04955 R11 2.03669 -0.00007 0.00004 -0.00020 -0.00016 2.03653 R12 2.04662 0.00002 0.00000 0.00012 0.00012 2.04674 R13 2.04697 0.00002 -0.00005 0.00000 -0.00006 2.04691 R14 1.82470 -0.00022 -0.00011 -0.00007 -0.00018 1.82451 R15 1.78585 0.02841 0.00000 0.00000 0.00000 1.78585 A1 2.13121 -0.00262 -0.00006 0.00063 0.00056 2.13177 A2 2.14140 0.00250 -0.00006 -0.00083 -0.00087 2.14053 A3 0.92180 0.00518 -0.00124 -0.00055 -0.00176 0.92004 A4 2.01057 0.00012 0.00011 0.00021 0.00031 2.01089 A5 3.05066 0.00262 -0.00123 0.00010 -0.00111 3.04955 A6 1.21981 -0.00269 0.00117 -0.00027 0.00088 1.22069 A7 1.97819 0.00436 0.00006 0.00211 0.00219 1.98038 A8 2.08141 -0.00002 0.00038 -0.00035 0.00003 2.08144 A9 2.13299 0.00012 -0.00004 0.00044 0.00039 2.13338 A10 2.06878 -0.00010 -0.00034 -0.00010 -0.00044 2.06834 A11 1.91859 0.00001 0.00031 -0.00002 0.00029 1.91888 A12 1.89035 0.00002 0.00009 -0.00013 -0.00003 1.89031 A13 1.92083 0.00006 0.00044 -0.00040 0.00004 1.92087 A14 1.91623 -0.00004 -0.00022 0.00095 0.00073 1.91696 A15 1.89262 -0.00005 -0.00032 -0.00012 -0.00044 1.89218 A16 1.92537 -0.00001 -0.00031 -0.00028 -0.00059 1.92478 A17 1.87463 0.00002 0.00016 0.00001 0.00018 1.87481 A18 1.93205 0.00009 -0.00007 0.00101 0.00094 1.93299 A19 1.93527 -0.00015 -0.00030 -0.00109 -0.00139 1.93388 A20 1.90871 -0.00001 -0.00009 -0.00003 -0.00012 1.90859 A21 1.90821 0.00005 0.00011 0.00038 0.00049 1.90870 A22 1.90457 0.00000 0.00019 -0.00026 -0.00007 1.90450 A23 1.99515 -0.00053 0.00209 -0.00967 -0.00758 1.98757 D1 -3.05988 -0.00013 -0.00256 0.00136 -0.00120 -3.06108 D2 0.08082 0.00013 -0.00331 0.00210 -0.00120 0.07962 D3 0.05671 0.00065 -0.00237 0.00148 -0.00089 0.05581 D4 -3.14138 0.00018 -0.00064 -0.00170 -0.00235 3.13946 D5 0.00253 0.00022 -0.00034 0.00336 0.00301 0.00555 D6 0.00104 -0.00006 0.00005 -0.00239 -0.00234 -0.00130 D7 -3.13824 -0.00002 0.00036 0.00266 0.00302 -3.13522 D8 2.92069 -0.00014 0.00409 -0.00076 0.00333 2.92402 D9 -0.21858 -0.00010 0.00439 0.00430 0.00869 -0.20989 D10 -2.07966 0.00001 -0.00057 -0.00916 -0.00973 -2.08939 D11 0.01396 -0.00001 -0.00060 -0.00809 -0.00868 0.00527 D12 2.12006 0.00003 -0.00065 -0.00875 -0.00940 2.11066 D13 1.06110 0.00026 -0.00127 -0.00846 -0.00974 1.05136 D14 -3.12846 0.00024 -0.00129 -0.00739 -0.00869 -3.13716 D15 -1.02236 0.00027 -0.00135 -0.00806 -0.00941 -1.03177 D16 -2.05920 -0.00032 -0.00140 -0.00864 -0.01003 -2.06923 D17 0.03442 -0.00035 -0.00142 -0.00757 -0.00898 0.02544 D18 2.14052 -0.00031 -0.00147 -0.00823 -0.00970 2.13082 D19 1.35178 0.00013 0.00118 0.00911 0.01028 1.36206 D20 1.58712 -0.00006 -0.00366 0.00811 0.00446 1.59157 D21 -1.76821 -0.00034 0.00032 0.00968 0.01001 -1.75820 D22 0.02194 -0.00004 -0.00217 -0.01183 -0.01400 0.00795 D23 2.10468 0.00001 -0.00222 -0.01128 -0.01350 2.09118 D24 -2.06204 -0.00003 -0.00223 -0.01167 -0.01390 -2.07594 D25 -3.11735 0.00000 -0.00187 -0.00680 -0.00867 -3.12602 D26 -1.03461 0.00004 -0.00192 -0.00626 -0.00818 -1.04279 D27 1.08186 0.00001 -0.00193 -0.00664 -0.00858 1.07328 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.021019 0.001800 NO RMS Displacement 0.007046 0.001200 NO Predicted change in Energy=-4.823172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077852 -0.252928 0.050399 2 8 0 0.319432 0.903599 -0.291305 3 7 0 1.030842 -1.069044 0.543160 4 1 0 0.786975 -1.997902 0.808438 5 6 0 -1.305884 -0.862745 -0.049594 6 1 0 -1.648716 -1.165226 0.933680 7 1 0 -1.973889 -0.121567 -0.457900 8 1 0 -1.280956 -1.738970 -0.688276 9 6 0 2.418116 -0.635681 0.712985 10 1 0 2.477540 0.390394 0.388877 11 1 0 2.716326 -0.701711 1.752117 12 1 0 3.086467 -1.241075 0.112916 13 8 0 -2.081669 1.997703 -1.132735 14 1 0 -2.040786 2.112779 -2.090471 15 1 0 -1.203645 1.861287 -0.810944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229910 0.000000 3 N 1.347979 2.256936 0.000000 4 H 2.030371 3.137951 0.996303 0.000000 5 C 1.515454 2.412477 2.419546 2.530781 0.000000 6 H 2.143247 3.107126 2.709573 2.577134 1.084369 7 H 2.117845 2.517546 3.305789 3.570240 1.078096 8 H 2.144836 3.114803 2.703635 2.565840 1.084576 9 C 2.462185 2.789706 1.463276 2.127294 3.808052 10 H 2.507375 2.320228 2.060752 2.956011 4.009602 11 H 3.171560 3.535208 2.106506 2.508593 4.410245 12 H 3.167350 3.524132 2.107202 2.518770 4.411608 13 O 3.335968 2.769540 4.679881 5.287922 3.155504 14 H 3.829951 3.204644 5.147321 5.770407 3.682256 15 H 2.618025 1.872686 3.925987 4.634469 2.830276 6 7 8 9 10 6 H 0.000000 7 H 1.769593 0.000000 8 H 1.759309 1.774605 0.000000 9 C 4.107098 4.574385 4.106570 0.000000 10 H 4.443282 4.560083 4.452049 1.077686 0.000000 11 H 4.465230 5.217170 4.796841 1.083091 1.762991 12 H 4.806388 5.214052 4.468131 1.083179 1.763133 13 O 3.802847 2.226729 3.847260 5.530774 5.068050 14 H 4.477112 2.768044 4.168869 5.940977 5.434063 15 H 3.521588 2.156299 3.603176 4.655573 4.141765 11 12 13 14 15 11 H 0.000000 12 H 1.764907 0.000000 13 O 6.215301 6.225027 0.000000 14 H 6.731787 6.510912 0.965491 0.000000 15 H 5.338953 5.374312 0.945031 1.549594 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235921 0.233024 0.001636 2 8 0 -0.266339 -0.889624 -0.006940 3 7 0 1.570636 0.421481 0.009994 4 1 0 1.931239 1.350222 0.014930 5 6 0 -0.595056 1.500334 0.002444 6 1 0 -0.369745 2.090928 -0.878630 7 1 0 -1.636677 1.222287 -0.000106 8 1 0 -0.366652 2.094346 0.880673 9 6 0 2.516548 -0.694929 0.002596 10 1 0 1.940633 -1.605590 -0.018019 11 1 0 3.153021 -0.652857 -0.872742 12 1 0 3.134872 -0.681155 0.891844 13 8 0 -3.010988 -0.527641 -0.085805 14 1 0 -3.373967 -0.790637 0.769328 15 1 0 -2.133038 -0.870357 -0.155325 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8422241 1.6199306 1.3364797 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9392371344 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000255 -0.000023 -0.000121 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4320666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.237418201 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014469 0.000052448 0.000032227 2 8 -0.000057756 -0.000029759 -0.000045671 3 7 0.000046832 -0.000005242 -0.000011768 4 1 0.000004651 0.000033429 -0.000003961 5 6 0.000014790 -0.000028990 -0.000034395 6 1 -0.000037668 -0.000011400 0.000000176 7 1 -0.000003207 0.000028691 0.000016667 8 1 0.000012534 0.000009840 0.000021938 9 6 -0.000007759 -0.000004203 -0.000014920 10 1 -0.000014789 -0.000004794 0.000005333 11 1 -0.000017099 -0.000006652 -0.000005498 12 1 0.000017076 -0.000009178 -0.000000594 13 8 -0.029282613 0.004523349 -0.010705226 14 1 0.000040787 -0.000025459 -0.000024015 15 1 0.029298692 -0.004522081 0.010769707 ------------------------------------------------------------------- Cartesian Forces: Max 0.029298692 RMS 0.006645645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028512633 RMS 0.003719043 Search for a local minimum. Step number 4 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.46D-06 DEPred=-4.82D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.5038D+00 1.4041D-01 Trust test= 1.13D+00 RLast= 4.68D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00037 0.00056 0.00166 0.00468 0.00856 Eigenvalues --- 0.01051 0.01921 0.02543 0.03430 0.04520 Eigenvalues --- 0.05895 0.06509 0.07490 0.07940 0.15341 Eigenvalues --- 0.15569 0.16407 0.16813 0.17082 0.18120 Eigenvalues --- 0.18670 0.20008 0.20328 0.22246 0.24671 Eigenvalues --- 0.33901 0.35774 0.35840 0.36078 0.36322 Eigenvalues --- 0.36452 0.37276 0.38327 0.46614 0.47733 Eigenvalues --- 0.52564 0.63765 0.937741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.85826016D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23538 -0.18942 -0.04596 Iteration 1 RMS(Cart)= 0.00229640 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32419 -0.00015 0.00007 -0.00009 -0.00002 2.32417 R2 2.54731 0.00001 -0.00006 0.00007 0.00000 2.54731 R3 2.86379 0.00001 -0.00015 0.00004 -0.00011 2.86368 R4 6.30407 0.00240 -0.00056 -0.00141 -0.00197 6.30209 R5 3.53886 -0.00279 -0.00035 -0.00151 -0.00186 3.53701 R6 1.88274 -0.00003 0.00004 -0.00008 -0.00004 1.88270 R7 2.76519 -0.00003 0.00007 -0.00016 -0.00009 2.76510 R8 2.04916 0.00002 -0.00005 0.00010 0.00005 2.04921 R9 2.03731 0.00002 -0.00001 0.00001 0.00001 2.03731 R10 2.04955 -0.00002 0.00002 -0.00006 -0.00004 2.04951 R11 2.03653 -0.00001 -0.00005 0.00000 -0.00005 2.03648 R12 2.04674 -0.00001 0.00003 -0.00003 0.00000 2.04674 R13 2.04691 0.00002 0.00000 0.00005 0.00004 2.04695 R14 1.82451 0.00002 -0.00002 0.00006 0.00004 1.82455 R15 1.78585 0.02851 0.00000 0.00000 0.00000 1.78585 A1 2.13177 -0.00274 0.00014 -0.00009 0.00006 2.13183 A2 2.14053 0.00265 -0.00019 0.00002 -0.00018 2.14035 A3 0.92004 0.00528 -0.00016 -0.00025 -0.00042 0.91962 A4 2.01089 0.00009 0.00005 0.00007 0.00012 2.01101 A5 3.04955 0.00260 -0.00001 -0.00024 -0.00026 3.04929 A6 1.22069 -0.00263 -0.00003 0.00026 0.00024 1.22093 A7 1.98038 0.00380 0.00050 0.00001 0.00051 1.98089 A8 2.08144 -0.00001 -0.00007 0.00003 -0.00004 2.08140 A9 2.13338 0.00001 0.00010 -0.00006 0.00004 2.13343 A10 2.06834 0.00000 -0.00004 0.00003 -0.00001 2.06833 A11 1.91888 0.00006 0.00001 0.00049 0.00050 1.91938 A12 1.89031 -0.00003 -0.00003 -0.00038 -0.00041 1.88990 A13 1.92087 -0.00002 -0.00008 0.00008 0.00000 1.92087 A14 1.91696 -0.00002 0.00022 -0.00021 0.00001 1.91697 A15 1.89218 -0.00002 -0.00004 -0.00015 -0.00019 1.89199 A16 1.92478 0.00002 -0.00008 0.00017 0.00009 1.92487 A17 1.87481 -0.00002 0.00001 -0.00009 -0.00008 1.87472 A18 1.93299 -0.00003 0.00023 -0.00037 -0.00013 1.93286 A19 1.93388 0.00002 -0.00027 0.00029 0.00003 1.93391 A20 1.90859 0.00001 -0.00001 0.00001 0.00000 1.90859 A21 1.90870 0.00001 0.00009 0.00012 0.00021 1.90891 A22 1.90450 0.00000 -0.00006 0.00004 -0.00002 1.90448 A23 1.98757 -0.00009 -0.00221 -0.00412 -0.00633 1.98124 D1 -3.06108 0.00024 0.00024 0.00077 0.00100 -3.06008 D2 0.07962 0.00041 0.00038 0.00077 0.00115 0.08077 D3 0.05581 0.00102 0.00027 0.00125 0.00152 0.05733 D4 3.13946 0.00011 -0.00042 -0.00024 -0.00066 3.13880 D5 0.00555 0.00011 0.00078 -0.00034 0.00044 0.00598 D6 -0.00130 -0.00004 -0.00056 -0.00024 -0.00080 -0.00210 D7 -3.13522 -0.00004 0.00064 -0.00035 0.00029 -3.13492 D8 2.92402 -0.00008 -0.00004 0.00468 0.00464 2.92866 D9 -0.20989 -0.00007 0.00116 0.00457 0.00573 -0.20416 D10 -2.08939 0.00009 -0.00218 0.00031 -0.00186 -2.09126 D11 0.00527 0.00008 -0.00192 0.00012 -0.00180 0.00347 D12 2.11066 0.00009 -0.00208 0.00014 -0.00194 2.10872 D13 1.05136 0.00024 -0.00204 0.00032 -0.00172 1.04965 D14 -3.13716 0.00024 -0.00179 0.00012 -0.00166 -3.13882 D15 -1.03177 0.00024 -0.00194 0.00015 -0.00180 -1.03357 D16 -2.06923 -0.00033 -0.00208 -0.00010 -0.00218 -2.07141 D17 0.02544 -0.00033 -0.00183 -0.00029 -0.00212 0.02331 D18 2.13082 -0.00033 -0.00199 -0.00027 -0.00226 2.12856 D19 1.36206 0.00030 0.00218 0.00240 0.00459 1.36664 D20 1.59157 -0.00004 0.00178 -0.00279 -0.00100 1.59057 D21 -1.75820 -0.00027 0.00229 0.00197 0.00426 -1.75394 D22 0.00795 0.00001 -0.00286 0.00017 -0.00269 0.00526 D23 2.09118 0.00000 -0.00273 -0.00008 -0.00281 2.08837 D24 -2.07594 -0.00001 -0.00282 -0.00008 -0.00290 -2.07884 D25 -3.12602 0.00001 -0.00167 0.00006 -0.00160 -3.12762 D26 -1.04279 0.00000 -0.00154 -0.00019 -0.00173 -1.04451 D27 1.07328 0.00000 -0.00163 -0.00019 -0.00182 1.07146 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011795 0.001800 NO RMS Displacement 0.002297 0.001200 NO Predicted change in Energy=-4.858117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077491 -0.252568 0.050329 2 8 0 0.318813 0.904135 -0.290921 3 7 0 1.030691 -1.068853 0.542404 4 1 0 0.786817 -1.997644 0.807834 5 6 0 -1.306203 -0.862314 -0.049759 6 1 0 -1.648600 -1.167148 0.932969 7 1 0 -1.974318 -0.120067 -0.455950 8 1 0 -1.281754 -1.737088 -0.690407 9 6 0 2.417845 -0.635380 0.712511 10 1 0 2.477553 0.390090 0.386633 11 1 0 2.715090 -0.699548 1.752035 12 1 0 3.086632 -1.242051 0.114180 13 8 0 -2.080721 1.998152 -1.132081 14 1 0 -2.037895 2.106538 -2.090534 15 1 0 -1.203434 1.862660 -0.807897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229899 0.000000 3 N 1.347980 2.256964 0.000000 4 H 2.030332 3.137931 0.996283 0.000000 5 C 1.515393 2.412298 2.419585 2.530844 0.000000 6 H 2.143572 3.107867 2.709392 2.576168 1.084395 7 H 2.117497 2.516878 3.305599 3.570198 1.078100 8 H 2.144769 3.114075 2.704397 2.567411 1.084554 9 C 2.462171 2.789788 1.463226 2.127228 3.808029 10 H 2.507271 2.320233 2.060629 2.955888 4.009460 11 H 3.170572 3.533782 2.106370 2.508945 4.409507 12 H 3.168294 3.525769 2.107194 2.518179 4.412265 13 O 3.334923 2.768065 4.678815 5.287006 3.154927 14 H 3.824073 3.199758 5.141176 5.764013 3.676169 15 H 2.617540 1.871703 3.925354 4.633966 2.830339 6 7 8 9 10 6 H 0.000000 7 H 1.769623 0.000000 8 H 1.759192 1.774647 0.000000 9 C 4.106988 4.574051 4.107185 0.000000 10 H 4.443942 4.559536 4.451661 1.077660 0.000000 11 H 4.464450 5.215510 4.797580 1.083089 1.762968 12 H 4.806085 5.215085 4.469364 1.083201 1.763261 13 O 3.803983 2.226056 3.845184 5.529476 5.066579 14 H 4.473270 2.762911 4.159996 5.935385 5.428796 15 H 3.522574 2.156232 3.602516 4.654623 4.140657 11 12 13 14 15 11 H 0.000000 12 H 1.764913 0.000000 13 O 6.212529 6.225241 0.000000 14 H 6.725349 6.506504 0.965512 0.000000 15 H 5.336010 5.375326 0.945032 1.549502 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235616 0.233120 0.001492 2 8 0 -0.266735 -0.889474 -0.007225 3 7 0 1.570333 0.421541 0.010302 4 1 0 1.930917 1.350270 0.014762 5 6 0 -0.595445 1.500304 0.002173 6 1 0 -0.368989 2.092233 -0.877742 7 1 0 -1.636925 1.221741 -0.002443 8 1 0 -0.368706 2.093363 0.881449 9 6 0 2.516236 -0.694810 0.002722 10 1 0 1.940254 -1.605446 -0.015660 11 1 0 3.151008 -0.653841 -0.873901 12 1 0 3.136304 -0.679728 0.890761 13 8 0 -3.010029 -0.528400 -0.085612 14 1 0 -3.368247 -0.787007 0.772884 15 1 0 -2.132276 -0.871059 -0.157850 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8416446 1.6207515 1.3370569 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9644839568 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000023 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.237418782 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005306 0.000004645 0.000073920 2 8 0.000014508 -0.000016028 -0.000017772 3 7 -0.000001730 0.000010562 -0.000030770 4 1 0.000000043 0.000009513 -0.000009692 5 6 -0.000046785 -0.000020990 -0.000000156 6 1 0.000003866 0.000011709 -0.000004292 7 1 -0.000018220 -0.000003006 -0.000008505 8 1 0.000016007 0.000004140 -0.000006954 9 6 0.000004091 -0.000024543 0.000005160 10 1 0.000007177 0.000011213 -0.000001801 11 1 0.000010918 0.000004632 -0.000001769 12 1 -0.000005756 0.000010328 0.000001036 13 8 -0.029322569 0.004515273 -0.010761391 14 1 0.000058585 -0.000009395 -0.000006880 15 1 0.029274559 -0.004508054 0.010769867 ------------------------------------------------------------------- Cartesian Forces: Max 0.029322569 RMS 0.006648870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028525614 RMS 0.003720541 Search for a local minimum. Step number 5 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.82D-07 DEPred=-4.86D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.47D-02 DXMaxT set to 8.94D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00035 0.00060 0.00174 0.00452 0.00872 Eigenvalues --- 0.01105 0.01839 0.01954 0.03457 0.04405 Eigenvalues --- 0.05892 0.06526 0.07509 0.07952 0.15357 Eigenvalues --- 0.15935 0.16296 0.16891 0.16985 0.18234 Eigenvalues --- 0.18816 0.20014 0.20304 0.22232 0.24612 Eigenvalues --- 0.33922 0.35778 0.35842 0.36125 0.36450 Eigenvalues --- 0.36604 0.37211 0.38503 0.46824 0.47647 Eigenvalues --- 0.52555 0.64540 0.942531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.85069223D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03126 0.03235 -0.05028 -0.01333 Iteration 1 RMS(Cart)= 0.00106190 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32417 -0.00013 0.00002 0.00005 0.00006 2.32423 R2 2.54731 -0.00002 -0.00002 -0.00005 -0.00007 2.54725 R3 2.86368 0.00005 -0.00005 0.00007 0.00003 2.86371 R4 6.30209 0.00243 -0.00019 0.00019 0.00000 6.30209 R5 3.53701 -0.00276 -0.00011 -0.00004 -0.00015 3.53686 R6 1.88270 -0.00001 0.00001 -0.00002 -0.00001 1.88269 R7 2.76510 0.00002 0.00002 0.00001 0.00003 2.76512 R8 2.04921 -0.00001 -0.00001 0.00001 -0.00001 2.04920 R9 2.03731 0.00001 0.00000 0.00003 0.00003 2.03734 R10 2.04951 0.00000 0.00000 -0.00001 -0.00001 2.04950 R11 2.03648 0.00001 -0.00001 0.00002 0.00001 2.03649 R12 2.04674 0.00000 0.00001 -0.00001 -0.00001 2.04674 R13 2.04695 -0.00001 0.00000 -0.00001 0.00000 2.04695 R14 1.82455 0.00001 0.00000 0.00005 0.00004 1.82460 R15 1.78585 0.02853 0.00000 0.00000 0.00000 1.78585 A1 2.13183 -0.00277 0.00004 -0.00005 -0.00001 2.13182 A2 2.14035 0.00269 -0.00006 -0.00007 -0.00013 2.14022 A3 0.91962 0.00530 -0.00005 -0.00013 -0.00019 0.91942 A4 2.01101 0.00008 0.00002 0.00012 0.00014 2.01114 A5 3.04929 0.00259 -0.00001 -0.00008 -0.00009 3.04920 A6 1.22093 -0.00262 0.00000 0.00006 0.00005 1.22098 A7 1.98089 0.00378 0.00015 0.00011 0.00026 1.98115 A8 2.08140 -0.00001 -0.00002 0.00000 -0.00002 2.08137 A9 2.13343 0.00001 0.00003 0.00000 0.00003 2.13345 A10 2.06833 0.00000 -0.00001 0.00000 0.00000 2.06833 A11 1.91938 -0.00001 0.00002 -0.00005 -0.00003 1.91934 A12 1.88990 0.00003 -0.00002 0.00004 0.00002 1.88992 A13 1.92087 -0.00003 -0.00002 -0.00005 -0.00008 1.92080 A14 1.91697 -0.00001 0.00006 -0.00014 -0.00008 1.91690 A15 1.89199 0.00002 -0.00002 0.00007 0.00006 1.89205 A16 1.92487 0.00000 -0.00002 0.00012 0.00011 1.92498 A17 1.87472 0.00001 0.00000 -0.00001 -0.00001 1.87471 A18 1.93286 0.00002 0.00006 -0.00002 0.00004 1.93289 A19 1.93391 0.00000 -0.00007 0.00010 0.00003 1.93394 A20 1.90859 -0.00001 0.00000 0.00001 0.00000 1.90859 A21 1.90891 -0.00001 0.00003 -0.00008 -0.00005 1.90886 A22 1.90448 0.00000 -0.00002 0.00001 -0.00001 1.90447 A23 1.98124 -0.00009 -0.00080 -0.00135 -0.00215 1.97909 D1 -3.06008 0.00017 0.00010 -0.00026 -0.00015 -3.06024 D2 0.08077 0.00035 0.00015 -0.00024 -0.00009 0.08068 D3 0.05733 0.00092 0.00013 0.00033 0.00046 0.05779 D4 3.13880 0.00013 -0.00013 0.00030 0.00017 3.13897 D5 0.00598 0.00012 0.00023 -0.00033 -0.00011 0.00587 D6 -0.00210 -0.00004 -0.00018 0.00029 0.00011 -0.00200 D7 -3.13492 -0.00005 0.00018 -0.00035 -0.00017 -3.13509 D8 2.92866 -0.00008 0.00012 0.00569 0.00581 2.93446 D9 -0.20416 -0.00008 0.00048 0.00505 0.00553 -0.19863 D10 -2.09126 0.00007 -0.00064 0.00128 0.00064 -2.09062 D11 0.00347 0.00007 -0.00057 0.00111 0.00054 0.00401 D12 2.10872 0.00007 -0.00062 0.00125 0.00063 2.10935 D13 1.04965 0.00024 -0.00060 0.00130 0.00070 1.05034 D14 -3.13882 0.00025 -0.00053 0.00113 0.00060 -3.13822 D15 -1.03357 0.00024 -0.00058 0.00127 0.00069 -1.03287 D16 -2.07141 -0.00031 -0.00062 0.00080 0.00017 -2.07124 D17 0.02331 -0.00031 -0.00055 0.00063 0.00007 0.02338 D18 2.12856 -0.00031 -0.00060 0.00077 0.00017 2.12873 D19 1.36664 0.00026 0.00073 -0.00005 0.00068 1.36732 D20 1.59057 -0.00004 0.00047 -0.00577 -0.00530 1.58527 D21 -1.75394 -0.00027 0.00075 -0.00056 0.00019 -1.75375 D22 0.00526 0.00000 -0.00085 0.00254 0.00169 0.00695 D23 2.08837 0.00000 -0.00082 0.00253 0.00171 2.09007 D24 -2.07884 0.00001 -0.00084 0.00259 0.00175 -2.07710 D25 -3.12762 0.00000 -0.00049 0.00191 0.00141 -3.12621 D26 -1.04451 0.00000 -0.00046 0.00189 0.00143 -1.04308 D27 1.07146 0.00000 -0.00049 0.00196 0.00147 1.07293 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003314 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-8.456918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077269 -0.252506 0.050648 2 8 0 0.318444 0.904319 -0.290413 3 7 0 1.030593 -1.068771 0.542420 4 1 0 0.786860 -1.997675 0.807555 5 6 0 -1.306447 -0.862224 -0.049530 6 1 0 -1.649053 -1.166667 0.933242 7 1 0 -1.974476 -0.120064 -0.456055 8 1 0 -1.281818 -1.737217 -0.689863 9 6 0 2.417778 -0.635267 0.712317 10 1 0 2.477011 0.390783 0.388167 11 1 0 2.715801 -0.701167 1.751506 12 1 0 3.086307 -1.240693 0.112444 13 8 0 -2.080532 1.998172 -1.132591 14 1 0 -2.036141 2.104816 -2.091192 15 1 0 -1.203592 1.863073 -0.807308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229932 0.000000 3 N 1.347944 2.256956 0.000000 4 H 2.030281 3.137915 0.996275 0.000000 5 C 1.515408 2.412254 2.419673 2.530963 0.000000 6 H 2.143560 3.107629 2.709765 2.576828 1.084392 7 H 2.117534 2.516800 3.305668 3.570310 1.078113 8 H 2.144724 3.114179 2.704179 2.567007 1.084549 9 C 2.462173 2.789802 1.463241 2.127233 3.808119 10 H 2.507289 2.320259 2.060635 2.955880 4.009508 11 H 3.171130 3.534733 2.106407 2.508544 4.410006 12 H 3.167750 3.524832 2.107225 2.518662 4.412002 13 O 3.334923 2.767827 4.678771 5.287050 3.155011 14 H 3.822427 3.198136 5.139302 5.762161 3.674801 15 H 2.617703 1.871626 3.925437 4.634118 2.830556 6 7 8 9 10 6 H 0.000000 7 H 1.769584 0.000000 8 H 1.759221 1.774719 0.000000 9 C 4.107348 4.574104 4.106995 0.000000 10 H 4.443777 4.559541 4.451890 1.077664 0.000000 11 H 4.465221 5.216293 4.797358 1.083086 1.762971 12 H 4.806539 5.214454 4.468864 1.083199 1.763230 13 O 3.803952 2.226179 3.845398 5.529329 5.066320 14 H 4.472096 2.761804 4.158599 5.933390 5.427124 15 H 3.522397 2.156496 3.603054 4.654598 4.140487 11 12 13 14 15 11 H 0.000000 12 H 1.764904 0.000000 13 O 6.213635 6.223872 0.000000 14 H 6.724644 6.502917 0.965535 0.000000 15 H 5.337087 5.374248 0.945032 1.549173 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235612 0.233241 0.001238 2 8 0 -0.266846 -0.889338 -0.007851 3 7 0 1.570309 0.421530 0.010429 4 1 0 1.930956 1.350225 0.015330 5 6 0 -0.595514 1.500400 0.002065 6 1 0 -0.369359 2.092222 -0.877996 7 1 0 -1.637000 1.221806 -0.002273 8 1 0 -0.368456 2.093501 0.881224 9 6 0 2.516150 -0.694895 0.002983 10 1 0 1.940115 -1.605460 -0.017393 11 1 0 3.152322 -0.652943 -0.872574 12 1 0 3.134809 -0.680984 0.892021 13 8 0 -3.009974 -0.528604 -0.085228 14 1 0 -3.366180 -0.786803 0.774253 15 1 0 -2.132298 -0.871205 -0.158670 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8409445 1.6208720 1.3371234 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9664378064 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000002 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.237418889 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011319 0.000089081 0.000029244 2 8 0.000026467 -0.000049992 0.000008577 3 7 0.000006439 -0.000006782 -0.000011543 4 1 0.000000458 0.000000110 -0.000005753 5 6 -0.000028229 -0.000026193 0.000012392 6 1 0.000003336 0.000001894 -0.000001399 7 1 -0.000001121 -0.000007338 -0.000010719 8 1 0.000000673 0.000002004 -0.000006633 9 6 0.000000800 -0.000011458 -0.000004204 10 1 0.000006146 0.000008537 -0.000003644 11 1 -0.000002874 -0.000000951 -0.000001335 12 1 -0.000001405 0.000006786 0.000000049 13 8 -0.029264629 0.004506274 -0.010841980 14 1 0.000009084 0.000000230 -0.000011506 15 1 0.029256172 -0.004512202 0.010848454 ------------------------------------------------------------------- Cartesian Forces: Max 0.029264629 RMS 0.006647073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028520343 RMS 0.003719657 Search for a local minimum. Step number 6 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.06D-07 DEPred=-8.46D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.08D-02 DXMaxT set to 8.94D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00023 0.00056 0.00171 0.00458 0.00869 Eigenvalues --- 0.01089 0.01784 0.02013 0.03488 0.04436 Eigenvalues --- 0.05919 0.06539 0.07513 0.07960 0.15374 Eigenvalues --- 0.15817 0.16329 0.16978 0.17012 0.18351 Eigenvalues --- 0.18820 0.20126 0.21329 0.22436 0.25798 Eigenvalues --- 0.33838 0.35786 0.35877 0.36133 0.36443 Eigenvalues --- 0.36469 0.37238 0.39141 0.46308 0.47581 Eigenvalues --- 0.52565 0.65552 1.006921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.84517488D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53919 -0.46320 -0.14235 0.05435 0.01201 Iteration 1 RMS(Cart)= 0.00120069 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32423 -0.00019 0.00001 -0.00005 -0.00004 2.32420 R2 2.54725 0.00000 -0.00002 0.00005 0.00003 2.54727 R3 2.86371 0.00004 0.00005 0.00007 0.00012 2.86382 R4 6.30209 0.00246 0.00003 -0.00020 -0.00017 6.30192 R5 3.53686 -0.00278 -0.00007 -0.00002 -0.00009 3.53677 R6 1.88269 0.00000 -0.00002 0.00001 -0.00001 1.88268 R7 2.76512 0.00000 -0.00001 0.00001 0.00000 2.76513 R8 2.04920 0.00000 0.00001 0.00000 0.00001 2.04921 R9 2.03734 0.00000 0.00002 -0.00001 0.00000 2.03734 R10 2.04950 0.00000 -0.00001 -0.00001 -0.00002 2.04948 R11 2.03649 0.00001 0.00001 0.00001 0.00002 2.03651 R12 2.04674 0.00000 -0.00001 0.00000 -0.00001 2.04672 R13 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R14 1.82460 0.00001 0.00003 0.00001 0.00004 1.82464 R15 1.78585 0.02852 0.00000 0.00000 0.00000 1.78585 A1 2.13182 -0.00275 -0.00004 -0.00005 -0.00008 2.13174 A2 2.14022 0.00270 -0.00003 0.00012 0.00009 2.14031 A3 0.91942 0.00530 -0.00009 0.00005 -0.00004 0.91938 A4 2.01114 0.00005 0.00007 -0.00008 -0.00001 2.01113 A5 3.04920 0.00261 -0.00006 0.00012 0.00006 3.04925 A6 1.22098 -0.00261 0.00005 0.00007 0.00012 1.22110 A7 1.98115 0.00370 0.00004 -0.00003 0.00000 1.98115 A8 2.08137 0.00000 0.00000 0.00000 0.00000 2.08137 A9 2.13345 0.00000 -0.00001 0.00001 0.00001 2.13346 A10 2.06833 0.00000 0.00001 -0.00001 0.00000 2.06833 A11 1.91934 0.00000 0.00002 -0.00004 -0.00003 1.91932 A12 1.88992 0.00001 -0.00001 0.00002 0.00001 1.88993 A13 1.92080 0.00000 -0.00002 0.00002 0.00000 1.92079 A14 1.91690 0.00000 -0.00010 0.00006 -0.00004 1.91686 A15 1.89205 0.00000 0.00003 0.00001 0.00004 1.89209 A16 1.92498 -0.00001 0.00009 -0.00007 0.00002 1.92500 A17 1.87471 0.00001 -0.00002 0.00006 0.00004 1.87475 A18 1.93289 -0.00001 -0.00006 -0.00002 -0.00007 1.93282 A19 1.93394 0.00000 0.00009 -0.00003 0.00006 1.93400 A20 1.90859 0.00000 0.00001 0.00002 0.00003 1.90862 A21 1.90886 -0.00001 -0.00004 -0.00002 -0.00006 1.90879 A22 1.90447 0.00000 0.00001 -0.00001 0.00000 1.90448 A23 1.97909 -0.00001 -0.00103 -0.00047 -0.00149 1.97760 D1 -3.06024 0.00022 -0.00006 -0.00064 -0.00070 -3.06093 D2 0.08068 0.00038 -0.00005 -0.00055 -0.00060 0.08008 D3 0.05779 0.00096 0.00030 0.00009 0.00039 0.05818 D4 3.13897 0.00011 0.00016 0.00007 0.00023 3.13920 D5 0.00587 0.00011 -0.00024 0.00003 -0.00022 0.00566 D6 -0.00200 -0.00004 0.00016 -0.00001 0.00014 -0.00186 D7 -3.13509 -0.00004 -0.00025 -0.00006 -0.00031 -3.13540 D8 2.93446 -0.00007 0.00348 0.00617 0.00965 2.94412 D9 -0.19863 -0.00007 0.00307 0.00613 0.00920 -0.18943 D10 -2.09062 0.00008 0.00082 0.00045 0.00127 -2.08935 D11 0.00401 0.00009 0.00070 0.00051 0.00121 0.00522 D12 2.10935 0.00008 0.00078 0.00045 0.00124 2.11059 D13 1.05034 0.00023 0.00083 0.00054 0.00136 1.05170 D14 -3.13822 0.00023 0.00071 0.00059 0.00130 -3.13692 D15 -1.03287 0.00023 0.00079 0.00054 0.00133 -1.03154 D16 -2.07124 -0.00031 0.00052 -0.00009 0.00043 -2.07081 D17 0.02338 -0.00031 0.00040 -0.00003 0.00037 0.02375 D18 2.12873 -0.00031 0.00048 -0.00009 0.00040 2.12913 D19 1.36732 0.00028 0.00010 0.00030 0.00040 1.36772 D20 1.58527 -0.00004 -0.00342 -0.00622 -0.00964 1.57563 D21 -1.75375 -0.00025 -0.00022 -0.00027 -0.00049 -1.75424 D22 0.00695 0.00000 0.00152 0.00025 0.00178 0.00873 D23 2.09007 0.00000 0.00149 0.00031 0.00179 2.09187 D24 -2.07710 0.00000 0.00153 0.00027 0.00179 -2.07530 D25 -3.12621 0.00000 0.00112 0.00021 0.00133 -3.12488 D26 -1.04308 0.00000 0.00108 0.00027 0.00135 -1.04173 D27 1.07293 0.00000 0.00112 0.00023 0.00135 1.07428 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003785 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-2.183998D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076997 -0.252278 0.051163 2 8 0 0.318083 0.904693 -0.289397 3 7 0 1.030501 -1.068661 0.542427 4 1 0 0.786956 -1.997766 0.807007 5 6 0 -1.306693 -0.862180 -0.049170 6 1 0 -1.649688 -1.165908 0.933694 7 1 0 -1.974611 -0.120346 -0.456480 8 1 0 -1.281734 -1.737618 -0.688864 9 6 0 2.417725 -0.635168 0.712042 10 1 0 2.476497 0.391544 0.389872 11 1 0 2.716546 -0.703090 1.750864 12 1 0 3.085953 -1.239210 0.110441 13 8 0 -2.080345 1.998004 -1.133416 14 1 0 -2.034320 2.103659 -2.092071 15 1 0 -1.203862 1.863239 -0.806765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229912 0.000000 3 N 1.347958 2.256899 0.000000 4 H 2.030288 3.137867 0.996269 0.000000 5 C 1.515469 2.412353 2.419731 2.531000 0.000000 6 H 2.143600 3.107324 2.710343 2.577842 1.084397 7 H 2.117594 2.516956 3.305725 3.570344 1.078115 8 H 2.144767 3.114610 2.703704 2.566083 1.084538 9 C 2.462189 2.789722 1.463242 2.127229 3.808185 10 H 2.507354 2.320232 2.060673 2.955901 4.009627 11 H 3.171661 3.535570 2.106350 2.508062 4.410430 12 H 3.167233 3.523818 2.107269 2.519126 4.411685 13 O 3.334834 2.767698 4.678701 5.287043 3.155119 14 H 3.821198 3.197023 5.137833 5.760723 3.674110 15 H 2.617643 1.871576 3.925396 4.634110 2.830625 6 7 8 9 10 6 H 0.000000 7 H 1.769564 0.000000 8 H 1.759243 1.774725 0.000000 9 C 4.107878 4.574178 4.106572 0.000000 10 H 4.443737 4.559682 4.452112 1.077676 0.000000 11 H 4.466091 5.217175 4.796746 1.083079 1.762994 12 H 4.807225 5.213690 4.468108 1.083198 1.763201 13 O 3.803780 2.226394 3.845813 5.529190 5.066154 14 H 4.471382 2.761326 4.158219 5.931689 5.425758 15 H 3.521887 2.156702 3.603628 4.654536 4.140394 11 12 13 14 15 11 H 0.000000 12 H 1.764901 0.000000 13 O 6.214913 6.222328 0.000000 14 H 6.724338 6.499464 0.965557 0.000000 15 H 5.338269 5.372985 0.945032 1.549023 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235544 0.233292 0.000800 2 8 0 -0.266866 -0.889283 -0.008971 3 7 0 1.570260 0.421510 0.010660 4 1 0 1.930947 1.350179 0.016302 5 6 0 -0.595541 1.500550 0.001900 6 1 0 -0.369956 2.092124 -0.878480 7 1 0 -1.637051 1.222022 -0.001697 8 1 0 -0.367852 2.093832 0.880760 9 6 0 2.516052 -0.694958 0.003447 10 1 0 1.940035 -1.605495 -0.019205 11 1 0 3.153797 -0.651791 -0.870897 12 1 0 3.133104 -0.682339 0.893618 13 8 0 -3.009938 -0.528733 -0.084539 14 1 0 -3.364442 -0.787170 0.775599 15 1 0 -2.132297 -0.871115 -0.159413 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8399882 1.6209961 1.3371778 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9674061267 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000002 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4320666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.237418943 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001027 0.000043496 0.000022976 2 8 0.000006891 -0.000020228 0.000008460 3 7 -0.000007877 -0.000007329 -0.000016049 4 1 0.000000094 -0.000005052 -0.000001825 5 6 -0.000002413 -0.000002830 0.000012992 6 1 0.000007197 0.000001167 -0.000002280 7 1 0.000002728 -0.000002239 -0.000005681 8 1 -0.000001404 -0.000001744 -0.000005645 9 6 -0.000000876 -0.000000120 0.000000558 10 1 0.000000967 -0.000000486 -0.000001570 11 1 -0.000001674 -0.000000479 -0.000000438 12 1 0.000001062 0.000002049 -0.000000869 13 8 -0.029230881 0.004494004 -0.010911167 14 1 -0.000011670 0.000004215 -0.000002366 15 1 0.029238883 -0.004504426 0.010902904 ------------------------------------------------------------------- Cartesian Forces: Max 0.029238883 RMS 0.006646258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028515212 RMS 0.003718903 Search for a local minimum. Step number 7 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.44D-08 DEPred=-2.18D-08 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.73D-02 DXMaxT set to 8.94D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00007 0.00057 0.00168 0.00474 0.00855 Eigenvalues --- 0.01105 0.01930 0.02453 0.03648 0.04304 Eigenvalues --- 0.05894 0.06500 0.07518 0.07967 0.15214 Eigenvalues --- 0.15413 0.16500 0.17015 0.17063 0.18446 Eigenvalues --- 0.18958 0.20215 0.20841 0.22381 0.25243 Eigenvalues --- 0.34335 0.35809 0.35875 0.36252 0.36432 Eigenvalues --- 0.36557 0.37476 0.39347 0.47247 0.48801 Eigenvalues --- 0.55142 0.72705 1.017611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.09D-05 Eigenvector: D20 D8 D9 D13 D15 1 0.56720 -0.56390 -0.55146 -0.07347 -0.07250 D10 D12 D14 A23 D11 1 -0.06997 -0.06901 -0.06887 0.06840 -0.06538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.84331447D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41570 -0.40030 -0.06852 0.04678 0.00634 Iteration 1 RMS(Cart)= 0.00101707 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32420 -0.00017 -0.00002 -0.00002 -0.00003 2.32416 R2 2.54727 -0.00001 0.00001 0.00000 0.00001 2.54728 R3 2.86382 0.00000 0.00006 0.00002 0.00008 2.86390 R4 6.30192 0.00248 0.00009 -0.00026 -0.00017 6.30175 R5 3.53677 -0.00278 0.00013 -0.00022 -0.00009 3.53668 R6 1.88268 0.00000 0.00000 0.00000 -0.00001 1.88267 R7 2.76513 0.00000 0.00000 -0.00001 0.00000 2.76513 R8 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R9 2.03734 0.00000 0.00000 0.00000 0.00000 2.03735 R10 2.04948 0.00000 -0.00001 0.00000 -0.00001 2.04947 R11 2.03651 0.00000 0.00001 0.00000 0.00002 2.03653 R12 2.04672 0.00000 -0.00001 -0.00001 -0.00001 2.04671 R13 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R14 1.82464 0.00000 0.00002 0.00000 0.00002 1.82466 R15 1.78585 0.02852 0.00000 0.00000 0.00000 1.78585 A1 2.13174 -0.00272 -0.00004 -0.00001 -0.00005 2.13169 A2 2.14031 0.00268 0.00005 0.00004 0.00009 2.14040 A3 0.91938 0.00530 0.00001 0.00002 0.00002 0.91940 A4 2.01113 0.00004 -0.00001 -0.00003 -0.00004 2.01110 A5 3.04925 0.00264 0.00004 0.00012 0.00016 3.04941 A6 1.22110 -0.00263 0.00003 0.00002 0.00005 1.22115 A7 1.98115 0.00369 -0.00004 -0.00003 -0.00007 1.98108 A8 2.08137 0.00000 0.00000 0.00001 0.00001 2.08139 A9 2.13346 0.00000 0.00000 0.00000 -0.00001 2.13345 A10 2.06833 0.00000 0.00000 -0.00001 -0.00001 2.06832 A11 1.91932 -0.00001 -0.00004 -0.00003 -0.00006 1.91925 A12 1.88993 0.00000 0.00002 0.00000 0.00003 1.88996 A13 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A14 1.91686 0.00001 -0.00002 0.00001 -0.00002 1.91684 A15 1.89209 0.00000 0.00003 0.00001 0.00005 1.89214 A16 1.92500 0.00000 0.00001 0.00000 0.00001 1.92500 A17 1.87475 0.00000 0.00002 0.00000 0.00002 1.87477 A18 1.93282 0.00000 -0.00003 -0.00002 -0.00005 1.93277 A19 1.93400 0.00000 0.00003 0.00003 0.00006 1.93406 A20 1.90862 0.00000 0.00001 0.00001 0.00002 1.90864 A21 1.90879 0.00000 -0.00004 -0.00002 -0.00006 1.90873 A22 1.90448 0.00000 0.00000 0.00001 0.00001 1.90449 A23 1.97760 0.00002 -0.00027 -0.00029 -0.00056 1.97704 D1 -3.06093 0.00025 -0.00034 -0.00070 -0.00104 -3.06198 D2 0.08008 0.00039 -0.00031 -0.00064 -0.00094 0.07914 D3 0.05818 0.00096 0.00009 0.00002 0.00011 0.05829 D4 3.13920 0.00010 0.00015 0.00013 0.00028 3.13948 D5 0.00566 0.00010 -0.00013 -0.00001 -0.00014 0.00551 D6 -0.00186 -0.00003 0.00012 0.00007 0.00019 -0.00167 D7 -3.13540 -0.00003 -0.00017 -0.00007 -0.00024 -3.13564 D8 2.94412 -0.00006 0.00383 0.00625 0.01009 2.95420 D9 -0.18943 -0.00007 0.00355 0.00611 0.00966 -0.17977 D10 -2.08935 0.00009 0.00070 0.00062 0.00132 -2.08802 D11 0.00522 0.00009 0.00066 0.00062 0.00128 0.00650 D12 2.11059 0.00009 0.00069 0.00062 0.00131 2.11190 D13 1.05170 0.00021 0.00073 0.00069 0.00142 1.05312 D14 -3.13692 0.00022 0.00069 0.00068 0.00138 -3.13554 D15 -1.03154 0.00021 0.00072 0.00069 0.00140 -1.03014 D16 -2.07081 -0.00031 0.00036 0.00007 0.00043 -2.07038 D17 0.02375 -0.00030 0.00032 0.00006 0.00039 0.02414 D18 2.12913 -0.00031 0.00035 0.00006 0.00042 2.12954 D19 1.36772 0.00029 -0.00013 0.00029 0.00016 1.36788 D20 1.57563 -0.00003 -0.00407 -0.00624 -0.01030 1.56532 D21 -1.75424 -0.00025 -0.00049 -0.00030 -0.00079 -1.75502 D22 0.00873 0.00000 0.00100 0.00035 0.00135 0.01008 D23 2.09187 0.00000 0.00101 0.00035 0.00136 2.09323 D24 -2.07530 0.00000 0.00101 0.00037 0.00138 -2.07392 D25 -3.12488 0.00000 0.00072 0.00021 0.00093 -3.12395 D26 -1.04173 0.00000 0.00073 0.00021 0.00093 -1.04080 D27 1.07428 0.00000 0.00073 0.00022 0.00096 1.07524 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003161 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-9.328565D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076787 -0.252047 0.051701 2 8 0 0.317781 0.905088 -0.288302 3 7 0 1.030441 -1.068602 0.542401 4 1 0 0.787078 -1.997936 0.806334 5 6 0 -1.306861 -0.862118 -0.048806 6 1 0 -1.650219 -1.165116 0.934157 7 1 0 -1.974671 -0.120627 -0.456921 8 1 0 -1.281570 -1.738013 -0.687852 9 6 0 2.417694 -0.635132 0.711833 10 1 0 2.476085 0.392137 0.391347 11 1 0 2.717158 -0.704763 1.750350 12 1 0 3.085689 -1.237985 0.108783 13 8 0 -2.080239 1.997693 -1.134221 14 1 0 -2.033070 2.103160 -2.092852 15 1 0 -1.204078 1.863176 -0.806605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229895 0.000000 3 N 1.347963 2.256857 0.000000 4 H 2.030298 3.137836 0.996266 0.000000 5 C 1.515510 2.412433 2.419740 2.530993 0.000000 6 H 2.143589 3.106955 2.710854 2.578826 1.084398 7 H 2.117652 2.517113 3.305753 3.570344 1.078117 8 H 2.144800 3.115051 2.703151 2.565045 1.084533 9 C 2.462189 2.789657 1.463241 2.127222 3.808202 10 H 2.507382 2.320198 2.060695 2.955911 4.009684 11 H 3.172053 3.536203 2.106308 2.507723 4.410720 12 H 3.166832 3.523032 2.107311 2.519467 4.411418 13 O 3.334742 2.767646 4.678629 5.286995 3.155116 14 H 3.820681 3.196604 5.137094 5.759991 3.674013 15 H 2.617532 1.871530 3.925331 4.634054 2.830556 6 7 8 9 10 6 H 0.000000 7 H 1.769555 0.000000 8 H 1.759269 1.774727 0.000000 9 C 4.108312 4.574230 4.106095 0.000000 10 H 4.443654 4.559793 4.452210 1.077684 0.000000 11 H 4.466775 5.217904 4.796067 1.083072 1.763008 12 H 4.807845 5.213037 4.467393 1.083198 1.763168 13 O 3.803481 2.226469 3.846118 5.529113 5.066089 14 H 4.471128 2.761324 4.158532 5.930751 5.425064 15 H 3.521342 2.156749 3.603980 4.654507 4.140367 11 12 13 14 15 11 H 0.000000 12 H 1.764903 0.000000 13 O 6.216031 6.221052 0.000000 14 H 6.724530 6.497087 0.965568 0.000000 15 H 5.339328 5.371893 0.945032 1.548952 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235496 0.233296 0.000355 2 8 0 -0.266847 -0.889283 -0.010136 3 7 0 1.570213 0.421508 0.010945 4 1 0 1.930908 1.350165 0.017400 5 6 0 -0.595560 1.500621 0.001712 6 1 0 -0.370531 2.091906 -0.879004 7 1 0 -1.637093 1.222163 -0.001114 8 1 0 -0.367236 2.094115 0.880260 9 6 0 2.515998 -0.694966 0.003900 10 1 0 1.940019 -1.605486 -0.020687 11 1 0 3.155062 -0.650752 -0.869420 12 1 0 3.131692 -0.683454 0.895026 13 8 0 -3.009919 -0.528742 -0.083829 14 1 0 -3.363477 -0.787754 0.776537 15 1 0 -2.132302 -0.870965 -0.159697 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8395751 1.6210728 1.3372156 Standard basis: 3-21G (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 72 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.9685007987 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.28D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-32415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000003 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4320666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -321.237418969 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002156 0.000001346 0.000009923 2 8 -0.000008944 0.000006445 0.000006972 3 7 -0.000007389 -0.000009374 -0.000016849 4 1 -0.000001928 -0.000006194 0.000002624 5 6 0.000016613 0.000012869 0.000006078 6 1 0.000005507 -0.000000832 -0.000001380 7 1 0.000004839 0.000001780 0.000001293 8 1 -0.000003534 -0.000002603 -0.000001042 9 6 -0.000001202 0.000011429 0.000003657 10 1 -0.000002738 -0.000006161 0.000000559 11 1 -0.000000170 -0.000001082 0.000000574 12 1 0.000001847 -0.000003578 -0.000000825 13 8 -0.029209034 0.004484829 -0.010958707 14 1 -0.000023709 0.000005561 0.000002352 15 1 0.029227685 -0.004494437 0.010944771 ------------------------------------------------------------------- Cartesian Forces: Max 0.029227685 RMS 0.006646005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028514178 RMS 0.003718706 Search for a local minimum. Step number 8 out of a maximum of 100 on scan point 13 out of 13 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.63D-08 DEPred=-9.33D-09 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.80D-02 DXMaxT set to 8.94D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00001 0.00064 0.00175 0.00458 0.00889 Eigenvalues --- 0.01113 0.01953 0.02047 0.03854 0.04190 Eigenvalues --- 0.05919 0.06666 0.07539 0.07968 0.15202 Eigenvalues --- 0.15601 0.16504 0.17010 0.17105 0.18408 Eigenvalues --- 0.19197 0.20454 0.22383 0.22764 0.25337 Eigenvalues --- 0.34835 0.35811 0.35883 0.36252 0.36443 Eigenvalues --- 0.36873 0.37552 0.40905 0.47403 0.49696 Eigenvalues --- 0.57850 0.96574 1.255111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 is 9.70D-06 Eigenvector: D20 D8 D9 D13 D15 1 0.57250 -0.56223 -0.54504 -0.07582 -0.07510 D14 D10 D12 D11 D24 1 -0.07268 -0.07161 -0.07089 -0.06847 -0.06122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.84323455D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55665 0.46018 -0.24636 0.13592 0.09361 Iteration 1 RMS(Cart)= 0.00043693 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32416 -0.00015 0.00000 -0.00001 -0.00001 2.32415 R2 2.54728 0.00000 0.00001 -0.00001 0.00000 2.54728 R3 2.86390 -0.00003 -0.00003 0.00001 -0.00002 2.86388 R4 6.30175 0.00248 0.00026 -0.00020 0.00006 6.30181 R5 3.53668 -0.00279 0.00024 -0.00019 0.00006 3.53674 R6 1.88267 0.00001 0.00001 0.00000 0.00001 1.88268 R7 2.76513 0.00000 0.00000 0.00000 0.00000 2.76512 R8 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R9 2.03735 0.00000 -0.00001 0.00000 0.00000 2.03734 R10 2.04947 0.00000 0.00001 0.00000 0.00001 2.04948 R11 2.03653 -0.00001 0.00000 0.00000 0.00000 2.03652 R12 2.04671 0.00000 0.00001 -0.00001 0.00000 2.04671 R13 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R14 1.82466 0.00000 -0.00002 0.00001 -0.00002 1.82464 R15 1.78585 0.02851 0.00000 0.00000 0.00000 1.78585 A1 2.13169 -0.00270 0.00002 0.00000 0.00002 2.13171 A2 2.14040 0.00266 0.00001 0.00002 0.00002 2.14043 A3 0.91940 0.00530 0.00007 0.00001 0.00008 0.91949 A4 2.01110 0.00004 -0.00003 -0.00002 -0.00004 2.01105 A5 3.04941 0.00265 -0.00002 0.00007 0.00005 3.04946 A6 1.22115 -0.00265 -0.00005 0.00000 -0.00005 1.22110 A7 1.98108 0.00369 -0.00008 -0.00002 -0.00010 1.98098 A8 2.08139 0.00000 0.00000 0.00000 0.00001 2.08139 A9 2.13345 0.00000 -0.00001 0.00000 -0.00001 2.13345 A10 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A11 1.91925 -0.00001 -0.00001 -0.00001 -0.00002 1.91924 A12 1.88996 -0.00001 0.00002 0.00000 0.00002 1.88998 A13 1.92079 0.00001 0.00002 -0.00002 0.00000 1.92079 A14 1.91684 0.00001 0.00002 0.00002 0.00004 1.91688 A15 1.89214 0.00000 -0.00001 0.00002 0.00000 1.89214 A16 1.92500 0.00000 -0.00004 -0.00001 -0.00004 1.92496 A17 1.87477 0.00000 0.00000 -0.00001 0.00000 1.87477 A18 1.93277 0.00000 0.00003 -0.00002 0.00001 1.93278 A19 1.93406 0.00000 -0.00004 0.00003 -0.00001 1.93405 A20 1.90864 0.00000 -0.00001 0.00001 0.00000 1.90864 A21 1.90873 0.00000 0.00002 -0.00002 0.00000 1.90873 A22 1.90449 0.00000 0.00000 0.00001 0.00000 1.90449 A23 1.97704 0.00004 0.00131 -0.00012 0.00119 1.97823 D1 -3.06198 0.00028 0.00039 -0.00038 0.00002 -3.06196 D2 0.07914 0.00039 0.00032 -0.00030 0.00001 0.07915 D3 0.05829 0.00096 -0.00029 -0.00002 -0.00031 0.05798 D4 3.13948 0.00008 -0.00010 0.00013 0.00003 3.13951 D5 0.00551 0.00008 0.00004 0.00001 0.00005 0.00556 D6 -0.00167 -0.00002 -0.00003 0.00006 0.00003 -0.00164 D7 -3.13564 -0.00002 0.00011 -0.00006 0.00005 -3.13558 D8 2.95420 -0.00006 -0.00608 0.00312 -0.00296 2.95125 D9 -0.17977 -0.00006 -0.00593 0.00300 -0.00293 -0.18270 D10 -2.08802 0.00010 -0.00054 0.00020 -0.00034 -2.08836 D11 0.00650 0.00010 -0.00050 0.00022 -0.00028 0.00621 D12 2.11190 0.00010 -0.00052 0.00020 -0.00032 2.11157 D13 1.05312 0.00020 -0.00060 0.00027 -0.00034 1.05278 D14 -3.13554 0.00020 -0.00057 0.00029 -0.00028 -3.13583 D15 -1.03014 0.00020 -0.00059 0.00027 -0.00032 -1.03047 D16 -2.07038 -0.00030 -0.00002 -0.00004 -0.00006 -2.07044 D17 0.02414 -0.00030 0.00002 -0.00002 -0.00001 0.02414 D18 2.12954 -0.00030 0.00000 -0.00004 -0.00005 2.12950 D19 1.36788 0.00029 -0.00065 0.00021 -0.00044 1.36745 D20 1.56532 -0.00003 0.00572 -0.00298 0.00273 1.56806 D21 -1.75502 -0.00024 -0.00010 -0.00004 -0.00014 -1.75517 D22 0.01008 0.00000 -0.00071 0.00034 -0.00037 0.00971 D23 2.09323 0.00000 -0.00070 0.00033 -0.00037 2.09286 D24 -2.07392 0.00000 -0.00071 0.00034 -0.00037 -2.07429 D25 -3.12395 0.00000 -0.00056 0.00022 -0.00034 -3.12429 D26 -1.04080 0.00000 -0.00056 0.00021 -0.00034 -1.04114 D27 1.07524 0.00000 -0.00057 0.00023 -0.00034 1.07490 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-2.395555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2299 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.348 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5155 -DE/DX = 0.0 ! ! R4 R(1,13) 3.3347 -DE/DX = 0.0025 ! ! R5 R(2,15) 1.8715 -DE/DX = -0.0028 ! ! R6 R(3,4) 0.9963 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4632 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0781 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0777 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0831 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0832 -DE/DX = 0.0 ! ! R14 R(13,14) 0.9656 -DE/DX = 0.0 ! ! R15 R(13,15) 0.945 -DE/DX = 0.0285 ! ! A1 A(2,1,3) 122.1367 -DE/DX = -0.0027 ! ! A2 A(2,1,5) 122.636 -DE/DX = 0.0027 ! ! A3 A(2,1,13) 52.678 -DE/DX = 0.0053 ! ! A4 A(3,1,5) 115.2273 -DE/DX = 0.0 ! ! A5 A(3,1,13) 174.7185 -DE/DX = 0.0027 ! ! A6 A(5,1,13) 69.9669 -DE/DX = -0.0026 ! ! A7 A(1,2,15) 113.5073 -DE/DX = 0.0037 ! ! A8 A(1,3,4) 119.2546 -DE/DX = 0.0 ! ! A9 A(1,3,9) 122.2379 -DE/DX = 0.0 ! ! A10 A(4,3,9) 118.5061 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.9652 -DE/DX = 0.0 ! ! A12 A(1,5,7) 108.2867 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.0534 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.8267 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.4115 -DE/DX = 0.0 ! ! A16 A(7,5,8) 110.2946 -DE/DX = 0.0 ! ! A17 A(3,9,10) 107.4164 -DE/DX = 0.0 ! ! A18 A(3,9,11) 110.7395 -DE/DX = 0.0 ! ! A19 A(3,9,12) 110.8134 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.3569 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.3622 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.1194 -DE/DX = 0.0 ! ! A23 A(1,13,14) 113.2761 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) -175.4383 -DE/DX = 0.0003 ! ! D2 D(5,1,2,15) 4.5343 -DE/DX = 0.0004 ! ! D3 D(13,1,2,15) 3.3399 -DE/DX = 0.001 ! ! D4 D(2,1,3,4) 179.879 -DE/DX = 0.0001 ! ! D5 D(2,1,3,9) 0.3157 -DE/DX = 0.0001 ! ! D6 D(5,1,3,4) -0.0955 -DE/DX = 0.0 ! ! D7 D(5,1,3,9) -179.6588 -DE/DX = 0.0 ! ! D8 D(13,1,3,4) 169.2634 -DE/DX = -0.0001 ! ! D9 D(13,1,3,9) -10.2998 -DE/DX = -0.0001 ! ! D10 D(2,1,5,6) -119.6349 -DE/DX = 0.0001 ! ! D11 D(2,1,5,7) 0.3723 -DE/DX = 0.0001 ! ! D12 D(2,1,5,8) 121.0028 -DE/DX = 0.0001 ! ! D13 D(3,1,5,6) 60.3394 -DE/DX = 0.0002 ! ! D14 D(3,1,5,7) -179.6533 -DE/DX = 0.0002 ! ! D15 D(3,1,5,8) -59.0228 -DE/DX = 0.0002 ! ! D16 D(13,1,5,6) -118.6239 -DE/DX = -0.0003 ! ! D17 D(13,1,5,7) 1.3833 -DE/DX = -0.0003 ! ! D18 D(13,1,5,8) 122.0138 -DE/DX = -0.0003 ! ! D19 D(2,1,13,14) 78.374 -DE/DX = 0.0003 ! ! D20 D(3,1,13,14) 89.6863 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -100.5554 -DE/DX = -0.0002 ! ! D22 D(1,3,9,10) 0.5773 -DE/DX = 0.0 ! ! D23 D(1,3,9,11) 119.933 -DE/DX = 0.0 ! ! D24 D(1,3,9,12) -118.8271 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) -178.9891 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) -59.6333 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 61.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -321.22323-321.22274-321.22116-321.21829-321.21394 R1 1.42323 1.42280 1.42216 1.42207 1.42254 R2 1.43498 1.43148 1.42923 1.42640 1.42343 R3 1.51760 1.51738 1.51699 1.51638 1.51552 R4 1.42979 1.43038 1.43171 1.43452 1.43869 R5 0.96692 0.96752 0.96893 0.97141 0.97545 R6 1.00259 1.00230 1.00212 1.00181 1.00150 R7 1.47128 1.47108 1.47092 1.47034 1.46988 R8 1.07997 1.08003 1.08002 1.07994 1.07984 R9 1.08199 1.08211 1.08216 1.08224 1.08233 R10 1.08161 1.08174 1.08186 1.08193 1.08203 R11 1.08408 1.08377 1.08364 1.08357 1.08345 R12 1.08168 1.08171 1.08173 1.08175 1.08175 R13 1.08125 1.08107 1.08098 1.08089 1.08085 R14 0.96549 0.96552 0.96554 0.96567 0.96590 R15 2.14503 2.04503 1.94503 1.84503 1.74503 A1 113.21361 113.46508 113.92271 114.43551 114.95060 A2 108.43123 109.17232 109.82756 110.40853 110.98526 A3 104.28492 102.32456 100.33402 98.30436 96.27733 A4 110.66376 110.89920 111.12056 111.38227 111.68891 A5 108.60271 109.03869 109.33852 109.64448 109.90018 A6 111.51294 111.68310 111.88012 112.04205 112.15628 A7 108.71702 105.68418 102.49570 99.29849 96.07415 A8 113.20791 113.45852 113.61318 113.84340 114.06880 A9 115.81403 115.94064 116.04448 116.21798 116.39051 A10 113.26647 113.48892 113.66150 113.89167 114.11880 A11 108.54503 108.57918 108.58570 108.58310 108.57088 A12 110.23598 110.32952 110.37348 110.43627 110.50818 A13 109.77396 109.75233 109.73383 109.70795 109.68100 A14 109.69661 109.68332 109.70736 109.73777 109.76044 A15 108.88972 108.85542 108.83382 108.80861 108.78350 A16 109.67298 109.61382 109.57901 109.53870 109.50721 A17 112.57177 112.56656 112.58164 112.59687 112.59714 A18 109.06188 109.02029 108.99092 108.97359 108.93945 A19 108.54898 108.52370 108.52372 108.52863 108.56012 A20 109.53040 109.60550 109.63842 109.65344 109.67687 A21 108.61409 108.58233 108.55824 108.54068 108.52384 A22 108.42501 108.45445 108.45946 108.45865 108.45452 A23 109.36876 109.99348 110.67566 111.39094 112.16618 D1 109.37727 113.33244 114.30560 114.36411 114.05351 D2 -127.41614-122.42824-120.31495-119.02810-117.99289 D3 -8.48711 -3.98016 -2.38254 -1.70732 -1.34191 D4 86.80548 88.83688 90.84360 93.15346 95.74856 D5 -46.41671 -45.13124 -43.67578 -42.18097 -40.40862 D6 -35.16090 -34.46055 -33.84727 -32.94926 -31.85037 D7 -168.38308-168.42867-168.36665-168.28370-168.00756 D8 -157.87680-157.83765-157.83091-157.53914-156.99330 D9 68.90101 68.19423 67.64972 67.12642 66.84952 D10 62.46430 61.42698 60.25663 58.92661 57.56619 D11 -177.36662-178.34247-179.45264 179.29116 177.99467 D12 -56.44869 -57.45220 -58.58951 -59.87243 -61.17958 D13 -172.80453-172.83869-172.77462-172.78076-172.73283 D14 -52.63545 -52.60815 -52.48390 -52.41620 -52.30435 D15 68.28249 68.28212 68.37924 68.42021 68.52140 D16 -51.79854 -50.99574 -50.24872 -49.54887 -48.85138 D17 68.37054 69.23481 70.04201 70.81569 71.57710 D18 -170.71153-169.87492-169.09486-168.34791-167.59715 D19 161.82973 163.36302 164.81006 166.38382 167.47184 D20 40.84165 42.92778 44.75508 46.64874 48.05555 D21 -81.35940 -79.98146 -78.78093 -77.55742 -76.81884 D22 65.30145 65.43717 65.52464 65.57885 65.43659 D23 -172.91739-172.71900-172.60036-172.52915-172.66551 D24 -54.96965 -54.77376 -54.66561 -54.60231 -54.74495 D25 -67.89397 -68.51727 -68.97322 -69.73446 -70.69911 D26 53.88718 53.32657 52.90177 52.15754 51.19879 D27 171.83493 171.27181 170.83652 170.08437 169.11934 6 7 8 9 10 Eigenvalues -- -321.20785-321.19972-321.18923-321.17611-321.16079 R1 1.42325 1.42390 1.42389 1.42136 1.40968 R2 1.42041 1.41708 1.41319 1.40815 1.39668 R3 1.51453 1.51357 1.51237 1.51120 1.50963 R4 1.44479 1.45317 1.46518 1.48384 1.52918 R5 0.98182 0.99173 1.00770 1.03450 1.09009 R6 1.00119 1.00082 1.00034 0.99959 0.99762 R7 1.46946 1.46901 1.46842 1.46741 1.46486 R8 1.07973 1.07960 1.07944 1.07921 1.07863 R9 1.08241 1.08248 1.08260 1.08272 1.08299 R10 1.08212 1.08219 1.08226 1.08232 1.08235 R11 1.08331 1.08315 1.08293 1.08266 1.08204 R12 1.08174 1.08174 1.08175 1.08176 1.08182 R13 1.08081 1.08080 1.08085 1.08095 1.08131 R14 0.96618 0.96653 0.96691 0.96714 0.96676 R15 1.64503 1.54503 1.44503 1.34503 1.24503 A1 115.46676 115.96998 116.43630 116.82283 116.65020 A2 111.59980 112.23274 112.94324 113.79957 115.33441 A3 94.25617 92.23833 90.26084 88.38602 86.83659 A4 112.02861 112.40522 112.83613 113.32583 114.22096 A5 110.11237 110.28657 110.41725 110.52559 110.87885 A6 112.17586 112.12001 111.88599 111.34031 109.39313 A7 92.84520 89.65751 86.55382 83.67162 81.30285 A8 114.29342 114.54757 114.89012 115.44837 117.10256 A9 116.56630 116.77478 117.04036 117.42797 118.63509 A10 114.35151 114.62587 114.98090 115.53461 117.04405 A11 108.55635 108.53770 108.51445 108.48649 108.43433 A12 110.57034 110.64115 110.73654 110.85912 111.05945 A13 109.65186 109.60383 109.53877 109.42924 109.21482 A14 109.78226 109.80754 109.81503 109.80472 109.63697 A15 108.76479 108.74556 108.73651 108.74956 108.93735 A16 109.48447 109.47271 109.46521 109.47489 109.52071 A17 112.59774 112.58786 112.56408 112.52807 112.32155 A18 108.90061 108.86624 108.82184 108.76193 108.61848 A19 108.59139 108.64305 108.73225 108.87613 109.49106 A20 109.70925 109.73851 109.77551 109.80892 109.76161 A21 108.50395 108.47886 108.44014 108.38611 108.23229 A22 108.44893 108.43758 108.41899 108.39314 108.33923 A23 113.04313 114.12944 115.47033 117.30984 119.59471 D1 113.64344 112.96129 112.23611 111.28224 110.04522 D2 -116.90871-115.95837-114.83285-113.64987-111.75593 D3 -1.02503 -0.92928 -0.83427 -0.97763 -1.77085 D4 98.66758 102.03443 106.41379 112.72324 128.97921 D5 -38.34452 -36.00175 -33.00770 -28.97839 -20.49237 D6 -30.57089 -28.96458 -26.56582 -22.55003 -9.67554 D7 -167.58299-167.00076-165.98731-164.25166-159.14712 D8 -156.14687-154.88246-152.60423-148.32479-133.82002 D9 66.84103 67.08136 67.97427 69.97357 76.70839 D10 56.07052 54.52390 52.80865 50.95547 48.39378 D11 176.55457 175.07050 173.40807 171.59952 168.92030 D12 -62.62716 -64.11182 -65.76502 -67.55480 -70.18983 D13 -172.70001-172.61524-172.53772-172.38855-172.39248 D14 -52.21597 -52.06864 -51.93830 -51.74450 -51.86596 D15 68.60230 68.74904 68.88860 69.10118 69.02391 D16 -48.26360 -47.69762 -47.29185 -47.04979 -47.45652 D17 72.22044 72.84899 73.30757 73.59427 73.06999 D18 -166.96128-166.33333-165.86552-165.56005-166.04014 D19 168.19899 168.72357 168.29115 166.50788 155.08041 D20 49.09281 49.92944 49.81806 48.37856 37.71160 D21 -76.39944 -76.14915 -76.75237 -78.50548 -89.14219 D22 65.38053 65.16029 64.87257 64.43722 63.38585 D23 -172.70737-172.92118-173.20887-173.66760-175.01329 D24 -54.79763 -55.01515 -55.29970 -55.74192 -56.88523 D25 -71.60709 -72.84365 -74.51275 -77.23192 -86.10336 D26 50.30502 49.07488 47.40581 44.66326 35.49749 D27 168.21475 166.98091 165.31498 162.58893 153.62556 11 12 13 Eigenvalues -- -321.22143-321.23473-321.23742 R1 1.23667 1.23238 1.22989 R2 1.34108 1.34542 1.34796 R3 1.51456 1.51517 1.51551 R4 3.27329 3.31827 3.33474 R5 1.60908 1.75902 1.87153 R6 0.99668 0.99642 0.99627 R7 1.46500 1.46387 1.46324 R8 1.08429 1.08436 1.08440 R9 1.07938 1.07856 1.07812 R10 1.08446 1.08450 1.08453 R11 1.07737 1.07755 1.07768 R12 1.08267 1.08293 1.08307 R13 1.08281 1.08305 1.08320 R14 0.96992 0.96793 0.96557 R15 1.14503 1.04503 0.94503 A1 121.65662 121.95658 122.13668 A2 122.38399 122.55068 122.63602 A3 52.91910 52.96595 52.67802 A4 115.95938 115.49274 115.22730 A5 174.47815 174.81719 174.71852 A6 69.47527 69.59478 69.96688 A7 113.80719 113.72495 113.50731 A8 119.11010 119.20302 119.25463 A9 122.47851 122.32454 122.23792 A10 118.40990 118.47091 118.50605 A11 109.85843 109.92412 109.96519 A12 108.05070 108.22983 108.28671 A13 109.93194 109.99910 110.05344 A14 109.98818 109.87617 109.82675 A15 108.48482 108.43542 108.41148 A16 110.52380 110.37356 110.29464 A17 107.51700 107.45235 107.41643 A18 110.54901 110.67298 110.73948 A19 110.63820 110.74483 110.81336 A20 109.44564 109.38892 109.35692 A21 109.44753 109.39526 109.36215 A22 109.21504 109.15523 109.11936 A23 113.41523 113.30240 113.27607 D1 -176.55512-175.94689-175.43832 D2 3.47733 4.05747 4.53430 D3 2.19176 2.79069 3.33986 D4 179.91840 179.89390 179.87900 D5 0.36984 0.35103 0.31574 D6 -0.11208 -0.11017 -0.09551 D7 -179.66064-179.65304-179.65877 D8 169.47204 168.66707 169.26344 D9 -10.07652 -10.87580 -10.29982 D10 -119.68186-119.74096-119.63493 D11 0.31534 0.26747 0.37230 D12 121.00716 120.92656 121.00278 D13 60.34887 60.26313 60.33945 D14 -179.65393-179.72843-179.65332 D15 -58.96212 -59.06934 -59.02285 D16 -118.58675-118.66204-118.62391 D17 1.41045 1.34639 1.38333 D18 122.10226 122.00549 122.01380 D19 77.46575 77.98332 78.37396 D20 88.62034 89.92582 89.68633 D21 -101.37504-100.87742-100.55542 D22 0.74370 0.57142 0.57734 D23 120.15911 119.94977 119.93305 D24 -118.72525-118.85585-118.82710 D25 -178.80789-178.97466-178.98906 D26 -59.39247 -59.59631 -59.63335 D27 61.72317 61.59807 61.60650 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076787 -0.252047 0.051701 2 8 0 0.317781 0.905088 -0.288302 3 7 0 1.030441 -1.068602 0.542401 4 1 0 0.787078 -1.997936 0.806334 5 6 0 -1.306861 -0.862118 -0.048806 6 1 0 -1.650219 -1.165116 0.934157 7 1 0 -1.974671 -0.120627 -0.456921 8 1 0 -1.281570 -1.738013 -0.687852 9 6 0 2.417694 -0.635132 0.711833 10 1 0 2.476085 0.392137 0.391347 11 1 0 2.717158 -0.704763 1.750350 12 1 0 3.085689 -1.237985 0.108783 13 8 0 -2.080239 1.997693 -1.134221 14 1 0 -2.033070 2.103160 -2.092852 15 1 0 -1.204078 1.863176 -0.806605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229895 0.000000 3 N 1.347963 2.256857 0.000000 4 H 2.030298 3.137836 0.996266 0.000000 5 C 1.515510 2.412433 2.419740 2.530993 0.000000 6 H 2.143589 3.106955 2.710854 2.578826 1.084398 7 H 2.117652 2.517113 3.305753 3.570344 1.078117 8 H 2.144800 3.115051 2.703151 2.565045 1.084533 9 C 2.462189 2.789657 1.463241 2.127222 3.808202 10 H 2.507382 2.320198 2.060695 2.955911 4.009684 11 H 3.172053 3.536203 2.106308 2.507723 4.410720 12 H 3.166832 3.523032 2.107311 2.519467 4.411418 13 O 3.334742 2.767646 4.678629 5.286995 3.155116 14 H 3.820681 3.196604 5.137094 5.759991 3.674013 15 H 2.617532 1.871530 3.925331 4.634054 2.830556 6 7 8 9 10 6 H 0.000000 7 H 1.769555 0.000000 8 H 1.759269 1.774727 0.000000 9 C 4.108312 4.574230 4.106095 0.000000 10 H 4.443654 4.559793 4.452210 1.077684 0.000000 11 H 4.466775 5.217904 4.796067 1.083072 1.763008 12 H 4.807845 5.213037 4.467393 1.083198 1.763168 13 O 3.803481 2.226469 3.846118 5.529113 5.066089 14 H 4.471128 2.761324 4.158532 5.930751 5.425064 15 H 3.521342 2.156749 3.603980 4.654507 4.140367 11 12 13 14 15 11 H 0.000000 12 H 1.764903 0.000000 13 O 6.216031 6.221052 0.000000 14 H 6.724530 6.497087 0.965568 0.000000 15 H 5.339328 5.371893 0.945032 1.548952 0.000000 Stoichiometry C3H9NO2 Framework group C1[X(C3H9NO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235496 0.233296 0.000355 2 8 0 -0.266847 -0.889283 -0.010136 3 7 0 1.570213 0.421508 0.010945 4 1 0 1.930908 1.350165 0.017400 5 6 0 -0.595560 1.500621 0.001712 6 1 0 -0.370531 2.091906 -0.879004 7 1 0 -1.637093 1.222163 -0.001114 8 1 0 -0.367236 2.094115 0.880260 9 6 0 2.515998 -0.694966 0.003900 10 1 0 1.940019 -1.605486 -0.020687 11 1 0 3.155062 -0.650752 -0.869420 12 1 0 3.131692 -0.683454 0.895026 13 8 0 -3.009919 -0.528742 -0.083829 14 1 0 -3.363477 -0.787754 0.776537 15 1 0 -2.132302 -0.870965 -0.159697 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8395751 1.6210728 1.3372156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.42653 -20.39051 -15.51275 -11.30799 -11.20427 Alpha occ. eigenvalues -- -11.16853 -1.39621 -1.29397 -1.23513 -1.02300 Alpha occ. eigenvalues -- -0.93924 -0.79628 -0.69385 -0.66857 -0.65268 Alpha occ. eigenvalues -- -0.64121 -0.58979 -0.57522 -0.55809 -0.54688 Alpha occ. eigenvalues -- -0.51119 -0.50109 -0.44229 -0.41702 -0.38914 Alpha virt. eigenvalues -- 0.19734 0.25483 0.30010 0.31256 0.31395 Alpha virt. eigenvalues -- 0.34123 0.34405 0.36391 0.37527 0.41365 Alpha virt. eigenvalues -- 0.45609 0.47807 0.62142 0.64606 0.91156 Alpha virt. eigenvalues -- 0.91500 0.94961 0.95685 0.97976 1.03744 Alpha virt. eigenvalues -- 1.09224 1.10072 1.19087 1.23207 1.26026 Alpha virt. eigenvalues -- 1.30612 1.31801 1.33169 1.35884 1.37757 Alpha virt. eigenvalues -- 1.40547 1.42779 1.50086 1.59569 1.74868 Alpha virt. eigenvalues -- 1.86769 1.90367 1.94440 1.96338 2.00451 Alpha virt. eigenvalues -- 2.06095 2.12988 2.19573 2.35179 2.94905 Alpha virt. eigenvalues -- 3.29021 3.68394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.460965 0.523181 0.147276 -0.030835 0.206160 -0.041047 2 O 0.523181 8.253096 -0.077360 0.001472 -0.078643 0.001039 3 N 0.147276 -0.077360 7.516190 0.341863 -0.119573 0.002615 4 H -0.030835 0.001472 0.341863 0.357579 -0.001074 0.000605 5 C 0.206160 -0.078643 -0.119573 -0.001074 5.700925 0.359235 6 H -0.041047 0.001039 0.002615 0.000605 0.359235 0.480681 7 H -0.038234 -0.000125 0.002637 0.000096 0.309524 -0.012900 8 H -0.040990 0.001095 0.002542 0.000637 0.357343 -0.021732 9 C -0.051678 -0.007825 0.187650 -0.028386 0.002696 -0.000082 10 H -0.000374 0.015913 -0.032154 0.002073 0.000632 -0.000017 11 H 0.001602 0.000194 -0.038828 -0.001080 -0.000026 0.000003 12 H 0.001450 0.000187 -0.039128 -0.000956 -0.000028 -0.000001 13 O 0.000383 -0.007313 -0.000002 0.000000 -0.011788 0.000047 14 H 0.000071 0.000286 0.000000 0.000000 0.000714 0.000001 15 H -0.001965 0.046321 0.000299 -0.000008 -0.000998 0.000076 7 8 9 10 11 12 1 C -0.038234 -0.040990 -0.051678 -0.000374 0.001602 0.001450 2 O -0.000125 0.001095 -0.007825 0.015913 0.000194 0.000187 3 N 0.002637 0.002542 0.187650 -0.032154 -0.038828 -0.039128 4 H 0.000096 0.000637 -0.028386 0.002073 -0.001080 -0.000956 5 C 0.309524 0.357343 0.002696 0.000632 -0.000026 -0.000028 6 H -0.012900 -0.021732 -0.000082 -0.000017 0.000003 -0.000001 7 H 0.416935 -0.013279 -0.000045 -0.000002 0.000000 0.000001 8 H -0.013279 0.490002 -0.000084 -0.000016 -0.000001 0.000003 9 C -0.000045 -0.000084 5.131564 0.368845 0.377360 0.377374 10 H -0.000002 -0.000016 0.368845 0.426798 -0.022923 -0.023425 11 H 0.000000 -0.000001 0.377360 -0.022923 0.509679 -0.036304 12 H 0.000001 0.000003 0.377374 -0.023425 -0.036304 0.511760 13 O 0.041561 0.000041 0.000000 0.000000 0.000000 0.000000 14 H -0.001611 -0.000018 0.000000 0.000000 0.000000 0.000000 15 H -0.005057 0.000099 0.000004 -0.000014 0.000000 0.000000 13 14 15 1 C 0.000383 0.000071 -0.001965 2 O -0.007313 0.000286 0.046321 3 N -0.000002 0.000000 0.000299 4 H 0.000000 0.000000 -0.000008 5 C -0.011788 0.000714 -0.000998 6 H 0.000047 0.000001 0.000076 7 H 0.041561 -0.001611 -0.005057 8 H 0.000041 -0.000018 0.000099 9 C 0.000000 0.000000 0.000004 10 H 0.000000 0.000000 -0.000014 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 O 8.249620 0.264793 0.244663 14 H 0.264793 0.416155 -0.034136 15 H 0.244663 -0.034136 0.336858 Mulliken charges: 1 1 C 0.864034 2 O -0.671518 3 N -0.894027 4 H 0.358014 5 C -0.725098 6 H 0.231479 7 H 0.300499 8 H 0.224360 9 C -0.357395 10 H 0.264664 11 H 0.210324 12 H 0.209068 13 O -0.782006 14 H 0.353743 15 H 0.413859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.864034 2 O -0.671518 3 N -0.536012 5 C 0.031239 9 C 0.326661 13 O -0.014404 Electronic spatial extent (au): = 881.6654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9675 Y= 2.0944 Z= 1.5772 Tot= 4.7556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2826 YY= -34.7701 ZZ= -36.5476 XY= 1.4725 XZ= -5.8347 YZ= -1.2389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7492 YY= 1.7633 ZZ= -0.0141 XY= 1.4725 XZ= -5.8347 YZ= -1.2389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.5507 YYY= -0.9732 ZZZ= 1.2039 XYY= -0.9833 XXY= -7.2941 XXZ= 20.5092 XZZ= -7.5488 YZZ= -2.1292 YYZ= 0.9545 XYZ= 4.3859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -812.9691 YYYY= -218.9921 ZZZZ= -44.8934 XXXY= 25.4924 XXXZ= -72.5711 YYYX= 19.6004 YYYZ= -1.2060 ZZZX= -4.7603 ZZZY= -1.2543 XXYY= -151.1041 XXZZ= -127.3362 YYZZ= -42.9834 XXYZ= -15.1919 YYXZ= -3.7625 ZZXY= 6.2012 N-N= 2.479685007987D+02 E-N=-1.251198466587D+03 KE= 3.205494878753D+02 1\1\GINC-ODYSSEY\Scan\RHF\3-21G\C3H9N1O2\VVV900\02-Mar-2015\0\\# opt=( modredundant,maxcycles=250) rhf/3-21g\\Title Card Required\\0,1\C,0.07 67871733,-0.2520473639,0.0517009829\O,0.3177806115,0.9050875111,-0.288 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CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 2 minutes 29.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 2 14:16:04 2015.