Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-ts-to-nitrogen-3-21g.com Output=/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/f-w-sw-ts-to-nitrogen-3-21g.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Amide-bond-hydrolysis/Stepwise/Gau-5504.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= 5507. 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=(calcall,tight,ts,maxcycles=250) rhf/3-21g ------------------------------------------------ 1/5=1,6=250,7=10,10=4,18=20,38=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=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,6=250,7=10,10=4,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,6=250,7=10,10=4,18=20/3(-9); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51964 -0.06998 0.04592 O -0.27084 -1.31802 -0.54695 N 0.80041 0.72018 0.20921 H 0.7247 1.67233 -0.11392 C -1.55589 0.6871 -0.74641 H -2.49022 0.14582 -0.69045 H -1.70073 1.66967 -0.3181 H -1.26018 0.76747 -1.78388 C 2.03755 0.07535 -0.29137 H 1.97429 -0.1348 -1.34963 H 2.87492 0.72983 -0.09329 H 2.18587 -0.8531 0.23605 O -0.70071 -0.14063 1.43088 H 0.31396 0.45157 1.36574 H -0.22511 -1.9757 0.1628 Add virtual bond connecting atoms H14 and N3 Dist= 2.42D+00. Add virtual bond connecting atoms H14 and O13 Dist= 2.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4039 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5471 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5082 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3985 calculate D2E/DX2 analytically ! ! R5 R(2,15) 0.9687 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0083 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4822 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.2831 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0816 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0818 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0808 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0811 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.078 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1766 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.3277 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.2516 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 113.3428 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 112.6626 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 91.8197 calculate D2E/DX2 analytically ! ! A6 A(5,1,13) 117.1702 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 107.6081 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 112.6062 calculate D2E/DX2 analytically ! ! A9 A(1,3,9) 117.0219 calculate D2E/DX2 analytically ! ! A10 A(1,3,14) 70.4115 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 111.4229 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 117.262 calculate D2E/DX2 analytically ! ! A13 A(9,3,14) 121.9903 calculate D2E/DX2 analytically ! ! A14 A(1,5,6) 108.3746 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 109.8757 calculate D2E/DX2 analytically ! ! A16 A(1,5,8) 110.6885 calculate D2E/DX2 analytically ! ! A17 A(6,5,7) 108.576 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 108.847 calculate D2E/DX2 analytically ! ! A19 A(7,5,8) 110.4199 calculate D2E/DX2 analytically ! ! A20 A(3,9,10) 111.4959 calculate D2E/DX2 analytically ! ! A21 A(3,9,11) 108.7382 calculate D2E/DX2 analytically ! ! A22 A(3,9,12) 108.9223 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 110.0262 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 108.6412 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 108.9758 calculate D2E/DX2 analytically ! ! A26 A(1,13,14) 78.9363 calculate D2E/DX2 analytically ! ! A27 A(3,14,13) 118.8284 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 97.9784 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,15) -136.9465 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,15) -3.3689 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) 132.4138 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,9) 1.381 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,14) -115.346 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,4) 8.7236 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,9) -122.3091 calculate D2E/DX2 analytically ! ! D9 D(5,1,3,14) 120.9638 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,4) -111.8308 calculate D2E/DX2 analytically ! ! D11 D(13,1,3,9) 117.1364 calculate D2E/DX2 analytically ! ! D12 D(13,1,3,14) 0.4094 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,6) 64.7958 calculate D2E/DX2 analytically ! ! D14 D(2,1,5,7) -176.7132 calculate D2E/DX2 analytically ! ! D15 D(2,1,5,8) -54.4987 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,6) -171.472 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,7) -52.9809 calculate D2E/DX2 analytically ! ! D18 D(3,1,5,8) 69.2336 calculate D2E/DX2 analytically ! ! D19 D(13,1,5,6) -66.8173 calculate D2E/DX2 analytically ! ! D20 D(13,1,5,7) 51.6737 calculate D2E/DX2 analytically ! ! D21 D(13,1,5,8) 173.8882 calculate D2E/DX2 analytically ! ! D22 D(2,1,13,14) 112.6665 calculate D2E/DX2 analytically ! ! D23 D(3,1,13,14) -0.4285 calculate D2E/DX2 analytically ! ! D24 D(5,1,13,14) -117.1478 calculate D2E/DX2 analytically ! ! D25 D(1,3,9,10) 59.6291 calculate D2E/DX2 analytically ! ! D26 D(1,3,9,11) -178.8879 calculate D2E/DX2 analytically ! ! D27 D(1,3,9,12) -60.2499 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,10) -71.9482 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) 49.5349 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,12) 168.1729 calculate D2E/DX2 analytically ! ! D31 D(14,3,9,10) 142.4388 calculate D2E/DX2 analytically ! ! D32 D(14,3,9,11) -96.0781 calculate D2E/DX2 analytically ! ! D33 D(14,3,9,12) 22.5598 calculate D2E/DX2 analytically ! ! D34 D(1,3,14,13) -0.5551 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,13) 105.4438 calculate D2E/DX2 analytically ! ! D36 D(9,3,14,13) -110.8167 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,3) 0.5895 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519638 -0.069978 0.045918 2 8 0 -0.270842 -1.318017 -0.546951 3 7 0 0.800406 0.720177 0.209205 4 1 0 0.724702 1.672329 -0.113921 5 6 0 -1.555893 0.687104 -0.746406 6 1 0 -2.490219 0.145819 -0.690446 7 1 0 -1.700734 1.669669 -0.318096 8 1 0 -1.260175 0.767467 -1.783880 9 6 0 2.037546 0.075349 -0.291374 10 1 0 1.974292 -0.134800 -1.349626 11 1 0 2.874915 0.729831 -0.093294 12 1 0 2.185871 -0.853096 0.236052 13 8 0 -0.700712 -0.140630 1.430878 14 1 0 0.313961 0.451569 1.365738 15 1 0 -0.225113 -1.975698 0.162798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403921 0.000000 3 N 1.547102 2.423547 0.000000 4 H 2.146990 3.181319 1.008333 0.000000 5 C 1.508236 2.389906 2.542918 2.563556 0.000000 6 H 2.114708 2.662525 3.459403 3.605320 1.081243 7 H 2.133979 3.320126 2.726771 2.434016 1.081602 8 H 2.144264 2.618782 2.867162 2.747230 1.081785 9 C 2.583423 2.708402 1.482194 2.074944 3.673432 10 H 2.858572 2.661751 2.130481 2.520745 3.674453 11 H 3.490281 3.780909 2.096470 2.347796 4.478888 12 H 2.822978 2.620054 2.096526 2.938583 4.163921 13 O 1.398533 2.341546 2.118214 2.775793 2.481339 14 H 1.645850 2.670545 1.283101 1.961722 2.830721 15 H 1.931884 0.968700 2.884716 3.779791 3.112578 6 7 8 9 10 6 H 0.000000 7 H 1.756146 0.000000 8 H 1.759276 1.776678 0.000000 9 C 4.545864 4.064149 3.685318 0.000000 10 H 4.521628 4.222082 3.385918 1.080769 0.000000 11 H 5.429763 4.676579 4.467490 1.081096 1.771180 12 H 4.870528 4.666596 4.310636 1.078049 1.753593 13 O 2.790054 2.708530 3.387080 3.242045 3.858352 14 H 3.490673 2.894488 3.535221 2.420394 3.236314 15 H 3.218628 3.961997 3.519355 3.087506 3.242486 11 12 13 14 15 11 H 0.000000 12 H 1.757529 0.000000 13 O 3.983204 3.204306 0.000000 14 H 2.960522 2.546053 1.176650 0.000000 15 H 4.122577 2.660535 2.280723 2.762117 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 0.519638 0.069978 0.045918 2 8 0 0.270842 1.318017 -0.546951 3 7 0 -0.800406 -0.720177 0.209205 4 1 0 -0.724702 -1.672329 -0.113921 5 6 0 1.555893 -0.687104 -0.746406 6 1 0 2.490219 -0.145819 -0.690446 7 1 0 1.700734 -1.669669 -0.318096 8 1 0 1.260175 -0.767467 -1.783880 9 6 0 -2.037546 -0.075349 -0.291374 10 1 0 -1.974292 0.134800 -1.349626 11 1 0 -2.874915 -0.729831 -0.093294 12 1 0 -2.185871 0.853096 0.236052 13 8 0 0.700712 0.140630 1.430878 14 1 0 -0.313961 -0.451569 1.365738 15 1 0 0.225113 1.975698 0.162798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7660129 2.8140394 2.7488681 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 274.8700062528 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 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=4322927. 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) = -321.159467707 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298764. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 8.96D+00 1.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.27D-01 1.18D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 4.55D-02 4.03D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.70D-03 1.03D-02. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.91D-04 2.34D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.21D-06 7.28D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.75D-07 9.73D-05. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 4.00D-09 1.99D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 4.98D-11 9.98D-07. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 6.63D-13 1.69D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4299109. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 8.53D-02 6.70D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 5.88D-03 1.97D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 1.37D-04 3.28D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 1.11D-06 1.78D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 8.09D-09 1.16D-05. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 3.80D-11 8.69D-07. 23 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 1.55D-13 5.53D-08. 3 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 5.95D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 278 with 42 vectors. Isotropic polarizability for W= 0.000000 40.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -20.45522 -20.37785 -15.51594 -11.31186 -11.20913 Alpha occ. eigenvalues -- -11.15923 -1.40970 -1.30534 -1.19405 -1.01074 Alpha occ. eigenvalues -- -0.93448 -0.80137 -0.73036 -0.66897 -0.64281 Alpha occ. eigenvalues -- -0.63567 -0.59238 -0.56742 -0.56116 -0.55698 Alpha occ. eigenvalues -- -0.50684 -0.48247 -0.44298 -0.40069 -0.38354 Alpha virt. eigenvalues -- 0.24163 0.28323 0.30183 0.31130 0.31890 Alpha virt. eigenvalues -- 0.33323 0.35130 0.36271 0.37966 0.38339 Alpha virt. eigenvalues -- 0.44851 0.47525 0.53061 0.55304 0.90432 Alpha virt. eigenvalues -- 0.93521 0.94752 0.96232 0.99210 1.00310 Alpha virt. eigenvalues -- 1.08401 1.10489 1.18025 1.18933 1.27071 Alpha virt. eigenvalues -- 1.29350 1.31434 1.34738 1.35418 1.37973 Alpha virt. eigenvalues -- 1.39574 1.41869 1.61133 1.71885 1.83489 Alpha virt. eigenvalues -- 1.85393 1.93643 1.98188 2.01550 2.07484 Alpha virt. eigenvalues -- 2.09973 2.14295 2.20580 2.42861 3.00477 Alpha virt. eigenvalues -- 3.39675 3.96672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749617 0.223112 0.140168 -0.025903 0.180507 -0.042003 2 O 0.223112 8.354627 -0.048396 0.001080 -0.071739 0.001425 3 N 0.140168 -0.048396 7.596958 0.313908 -0.069752 0.002507 4 H -0.025903 0.001080 0.313908 0.389992 0.001076 0.000058 5 C 0.180507 -0.071739 -0.069752 0.001076 5.526045 0.369743 6 H -0.042003 0.001425 0.002507 0.000058 0.369743 0.465833 7 H -0.041606 0.001930 0.001425 0.000884 0.355678 -0.019348 8 H -0.036954 0.002150 -0.000473 0.000176 0.347081 -0.020651 9 C -0.046129 0.008615 0.169953 -0.033074 0.001433 -0.000077 10 H -0.004447 0.001938 -0.035179 -0.000873 0.000410 -0.000011 11 H 0.002920 0.000312 -0.028780 -0.003275 -0.000069 0.000001 12 H 0.001073 0.001573 -0.035164 0.003105 0.000132 0.000001 13 O 0.291859 -0.041117 -0.175818 0.003972 -0.055355 0.000039 14 H -0.135494 0.005765 0.055643 -0.000349 0.013877 -0.000326 15 H -0.043650 0.265038 0.003088 -0.000115 0.006000 0.000054 7 8 9 10 11 12 1 C -0.041606 -0.036954 -0.046129 -0.004447 0.002920 0.001073 2 O 0.001930 0.002150 0.008615 0.001938 0.000312 0.001573 3 N 0.001425 -0.000473 0.169953 -0.035179 -0.028780 -0.035164 4 H 0.000884 0.000176 -0.033074 -0.000873 -0.003275 0.003105 5 C 0.355678 0.347081 0.001433 0.000410 -0.000069 0.000132 6 H -0.019348 -0.020651 -0.000077 -0.000011 0.000001 0.000001 7 H 0.515899 -0.022585 0.000034 -0.000005 -0.000004 -0.000005 8 H -0.022585 0.519604 0.000198 0.000152 0.000003 -0.000012 9 C 0.000034 0.000198 5.136687 0.374214 0.368725 0.378162 10 H -0.000005 0.000152 0.374214 0.493166 -0.027822 -0.030145 11 H -0.000004 0.000003 0.368725 -0.027822 0.503840 -0.027116 12 H -0.000005 -0.000012 0.378162 -0.030145 -0.027116 0.482863 13 O 0.002169 0.001510 0.002779 -0.000122 -0.000079 0.001405 14 H 0.000233 -0.000546 -0.001649 0.000696 -0.001111 -0.000762 15 H -0.000171 -0.000244 -0.000542 -0.000039 -0.000011 0.000339 13 14 15 1 C 0.291859 -0.135494 -0.043650 2 O -0.041117 0.005765 0.265038 3 N -0.175818 0.055643 0.003088 4 H 0.003972 -0.000349 -0.000115 5 C -0.055355 0.013877 0.006000 6 H 0.000039 -0.000326 0.000054 7 H 0.002169 0.000233 -0.000171 8 H 0.001510 -0.000546 -0.000244 9 C 0.002779 -0.001649 -0.000542 10 H -0.000122 0.000696 -0.000039 11 H -0.000079 -0.001111 -0.000011 12 H 0.001405 -0.000762 0.000339 13 O 8.515717 0.208236 0.005703 14 H 0.208236 0.391299 0.000762 15 H 0.005703 0.000762 0.365989 Mulliken charges: 1 1 C 0.786930 2 O -0.706313 3 N -0.890087 4 H 0.349337 5 C -0.605068 6 H 0.242756 7 H 0.205471 8 H 0.210590 9 C -0.359328 10 H 0.228067 11 H 0.212466 12 H 0.224550 13 O -0.760896 14 H 0.463726 15 H 0.397797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.786930 2 O -0.308515 3 N -0.540751 5 C 0.053749 9 C 0.305756 13 O -0.297169 APT charges: 1 1 C 1.087702 2 O -0.752106 3 N -0.794574 4 H 0.174253 5 C -0.063818 6 H 0.023437 7 H 0.002172 8 H -0.000644 9 C 0.320127 10 H -0.014244 11 H -0.013994 12 H 0.008145 13 O -0.881980 14 H 0.598565 15 H 0.306960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.087702 2 O -0.445147 3 N -0.620321 5 C -0.038852 9 C 0.300033 13 O -0.283415 Electronic spatial extent (au): = 586.6585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5778 Y= -1.5339 Z= -1.7510 Tot= 3.4733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0308 YY= -33.0043 ZZ= -43.7484 XY= -0.0820 XZ= -2.7808 YZ= 2.5456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2303 YY= 4.2568 ZZ= -6.4872 XY= -0.0820 XZ= -2.7808 YZ= 2.5456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5283 YYY= 7.6624 ZZZ= -4.8693 XYY= -1.4726 XXY= 1.2034 XXZ= -3.5536 XZZ= -6.5301 YZZ= -1.9188 YYZ= 6.0302 XYZ= -0.4888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.1933 YYYY= -128.3936 ZZZZ= -171.0023 XXXY= 7.9324 XXXZ= 0.6616 YYYX= 6.9950 YYYZ= 6.6382 ZZZX= -5.2750 ZZZY= -3.6558 XXYY= -91.8242 XXZZ= -101.0393 YYZZ= -58.0858 XXYZ= -0.6476 YYXZ= 2.8719 ZZXY= -0.9626 N-N= 2.748700062528D+02 E-N=-1.304846216992D+03 KE= 3.205016092746D+02 Exact polarizability: 43.623 1.298 39.320 -0.007 1.092 37.117 Approx polarizability: 32.894 2.117 34.353 1.137 0.332 34.540 Calling FoFJK, ICntrl= 100127 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 0.000029298 0.000026252 -0.000014543 2 8 0.000008272 -0.000022043 -0.000015621 3 7 0.017684613 0.009798913 -0.042171107 4 1 0.000002101 0.000006218 -0.000018397 5 6 0.000004644 -0.000003059 0.000002189 6 1 -0.000000573 0.000001519 -0.000000543 7 1 -0.000006108 0.000006541 -0.000003769 8 1 0.000004665 -0.000001722 0.000004617 9 6 0.000022585 -0.000010077 -0.000021994 10 1 -0.000008488 0.000002242 0.000002603 11 1 0.000003546 0.000000597 0.000000308 12 1 -0.000012833 0.000001492 0.000007657 13 8 -0.000023997 0.000002873 0.000012630 14 1 -0.017712148 -0.009815475 0.042212863 15 1 0.000004423 0.000005730 0.000003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.042212863 RMS 0.009864821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038305427 RMS 0.004764680 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06135 0.00155 0.00208 0.00300 0.00673 Eigenvalues --- 0.02229 0.02744 0.04505 0.05286 0.05540 Eigenvalues --- 0.05742 0.05914 0.06040 0.07104 0.08413 Eigenvalues --- 0.10737 0.13672 0.15207 0.15453 0.16172 Eigenvalues --- 0.17681 0.18723 0.19135 0.20752 0.20869 Eigenvalues --- 0.23510 0.24678 0.31439 0.35024 0.36938 Eigenvalues --- 0.37582 0.37698 0.37836 0.38011 0.38762 Eigenvalues --- 0.39356 0.43505 0.48416 0.54297 Eigenvectors required to have negative eigenvalues: R8 R15 R2 A26 R4 1 -0.68318 0.63314 0.18284 -0.14122 -0.11430 A10 A27 D33 D15 A13 1 0.09282 0.06845 0.06668 0.05284 -0.05247 RFO step: Lambda0=1.364092186D-02 Lambda=-4.17737115D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.02411459 RMS(Int)= 0.00370879 Iteration 2 RMS(Cart)= 0.00287383 RMS(Int)= 0.00027590 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00027584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65303 0.00002 0.00000 0.00120 0.00120 2.65423 R2 2.92360 0.00370 0.00000 0.07173 0.07225 2.99585 R3 2.85015 0.00000 0.00000 0.00255 0.00255 2.85270 R4 2.64284 0.00784 0.00000 -0.04307 -0.04299 2.59986 R5 1.83058 0.00000 0.00000 0.00070 0.00070 1.83128 R6 1.90547 0.00001 0.00000 0.00015 0.00015 1.90563 R7 2.80094 0.00001 0.00000 0.00029 0.00029 2.80123 R8 2.42471 0.03831 0.00000 -0.14286 -0.14308 2.28163 R9 2.04325 0.00000 0.00000 0.00047 0.00047 2.04373 R10 2.04393 0.00001 0.00000 0.00004 0.00004 2.04397 R11 2.04428 0.00000 0.00000 -0.00028 -0.00028 2.04399 R12 2.04236 0.00000 0.00000 -0.00202 -0.00202 2.04033 R13 2.04298 0.00000 0.00000 -0.00032 -0.00032 2.04266 R14 2.03722 0.00000 0.00000 -0.00100 -0.00100 2.03621 R15 2.22355 -0.00492 0.00000 0.23642 0.23590 2.45945 A1 1.92558 -0.00120 0.00000 -0.02728 -0.02784 1.89774 A2 1.92425 0.00172 0.00000 -0.00421 -0.00532 1.91893 A3 1.97821 -0.00125 0.00000 0.01581 0.01573 1.99394 A4 1.96633 -0.00241 0.00000 -0.02625 -0.02681 1.93952 A5 1.60256 0.00535 0.00000 0.01338 0.01410 1.61666 A6 2.04501 -0.00203 0.00000 0.02549 0.02544 2.07045 A7 1.87812 -0.00001 0.00000 -0.00899 -0.00899 1.86913 A8 1.96535 0.00037 0.00000 0.00751 0.00755 1.97290 A9 2.04242 0.00125 0.00000 0.00249 0.00260 2.04502 A10 1.22891 -0.00258 0.00000 0.03308 0.03358 1.26249 A11 1.94470 -0.00078 0.00000 0.01260 0.01205 1.95675 A12 2.04661 0.00025 0.00000 -0.02162 -0.02221 2.02440 A13 2.12913 0.00117 0.00000 -0.02332 -0.02389 2.10525 A14 1.89149 0.00000 0.00000 -0.00450 -0.00450 1.88699 A15 1.91769 0.00001 0.00000 -0.00014 -0.00015 1.91755 A16 1.93188 -0.00001 0.00000 0.00488 0.00488 1.93675 A17 1.89501 -0.00001 0.00000 -0.00240 -0.00240 1.89260 A18 1.89974 0.00000 0.00000 -0.00051 -0.00050 1.89924 A19 1.92719 0.00000 0.00000 0.00238 0.00237 1.92956 A20 1.94597 -0.00001 0.00000 -0.01624 -0.01627 1.92970 A21 1.89784 0.00001 0.00000 0.00855 0.00856 1.90640 A22 1.90105 -0.00002 0.00000 -0.00344 -0.00349 1.89756 A23 1.92032 0.00000 0.00000 0.00419 0.00422 1.92454 A24 1.89615 0.00001 0.00000 0.00217 0.00207 1.89822 A25 1.90199 0.00001 0.00000 0.00508 0.00507 1.90706 A26 1.37770 0.00641 0.00000 -0.02503 -0.02568 1.35202 A27 2.07395 -0.00919 0.00000 -0.02145 -0.02203 2.05192 D1 1.71005 0.00261 0.00000 0.03090 0.03092 1.74096 D2 -2.39017 -0.00010 0.00000 -0.02514 -0.02507 -2.41524 D3 -0.05880 -0.00252 0.00000 0.02176 0.02168 -0.03712 D4 2.31106 -0.00004 0.00000 -0.00002 0.00013 2.31119 D5 0.02410 -0.00050 0.00000 -0.02921 -0.02888 -0.00477 D6 -2.01317 -0.00063 0.00000 -0.01544 -0.01513 -2.02830 D7 0.15226 0.00036 0.00000 0.04490 0.04454 0.19679 D8 -2.13470 -0.00009 0.00000 0.01571 0.01553 -2.11917 D9 2.11122 -0.00023 0.00000 0.02948 0.02927 2.14049 D10 -1.95182 0.00062 0.00000 0.01704 0.01695 -1.93486 D11 2.04442 0.00017 0.00000 -0.01215 -0.01206 2.03236 D12 0.00715 0.00003 0.00000 0.00163 0.00169 0.00883 D13 1.13090 0.00000 0.00000 0.03327 0.03326 1.16416 D14 -3.08423 0.00000 0.00000 0.02763 0.02763 -3.05660 D15 -0.95118 0.00000 0.00000 0.03378 0.03378 -0.91740 D16 -2.99275 -0.00202 0.00000 -0.02439 -0.02436 -3.01711 D17 -0.92469 -0.00202 0.00000 -0.03002 -0.02999 -0.95468 D18 1.20835 -0.00202 0.00000 -0.02388 -0.02384 1.18451 D19 -1.16618 0.00202 0.00000 -0.00992 -0.00995 -1.17613 D20 0.90188 0.00202 0.00000 -0.01555 -0.01558 0.88629 D21 3.03492 0.00202 0.00000 -0.00941 -0.00943 3.02549 D22 1.96640 0.00082 0.00000 -0.02099 -0.02109 1.94531 D23 -0.00748 -0.00015 0.00000 -0.00059 -0.00052 -0.00800 D24 -2.04462 0.00008 0.00000 0.01451 0.01455 -2.03007 D25 1.04072 0.00099 0.00000 0.00197 0.00206 1.04278 D26 -3.12218 0.00100 0.00000 0.00256 0.00260 -3.11959 D27 -1.05156 0.00100 0.00000 0.01162 0.01165 -1.03991 D28 -1.25573 0.00003 0.00000 -0.02461 -0.02467 -1.28041 D29 0.86455 0.00003 0.00000 -0.02403 -0.02413 0.84041 D30 2.93517 0.00003 0.00000 -0.01497 -0.01509 2.92008 D31 2.48603 -0.00103 0.00000 0.03481 0.03489 2.52091 D32 -1.67688 -0.00103 0.00000 0.03539 0.03543 -1.64145 D33 0.39374 -0.00103 0.00000 0.04445 0.04448 0.43822 D34 -0.00969 -0.00005 0.00000 -0.00090 -0.00083 -0.01052 D35 1.84034 -0.00080 0.00000 0.02688 0.02638 1.86672 D36 -1.93412 0.00002 0.00000 -0.02501 -0.02449 -1.95861 D37 0.01029 0.00001 0.00000 0.00155 0.00154 0.01183 Item Value Threshold Converged? Maximum Force 0.038305 0.000015 NO RMS Force 0.004765 0.000010 NO Maximum Displacement 0.150860 0.000060 NO RMS Displacement 0.026036 0.000040 NO Predicted change in Energy= 4.903788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550426 -0.086423 0.068622 2 8 0 -0.273540 -1.317468 -0.548340 3 7 0 0.803467 0.725054 0.216142 4 1 0 0.725249 1.682375 -0.090967 5 6 0 -1.559957 0.683410 -0.748106 6 1 0 -2.499473 0.148951 -0.712159 7 1 0 -1.708202 1.665115 -0.318942 8 1 0 -1.243382 0.763569 -1.779266 9 6 0 2.038940 0.077340 -0.285284 10 1 0 1.953960 -0.135966 -1.340285 11 1 0 2.881973 0.728470 -0.101622 12 1 0 2.183316 -0.849418 0.245111 13 8 0 -0.726141 -0.164128 1.430926 14 1 0 0.393793 0.490780 1.327475 15 1 0 -0.231211 -1.984567 0.153292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404557 0.000000 3 N 1.585333 2.432338 0.000000 4 H 2.186656 3.194656 1.008414 0.000000 5 C 1.509584 2.387110 2.552897 2.579134 0.000000 6 H 2.112772 2.670581 3.478943 3.624376 1.081493 7 H 2.135074 3.317632 2.734686 2.444167 1.081621 8 H 2.148805 2.605089 2.858797 2.751375 1.081636 9 C 2.618565 2.713346 1.482348 2.083190 3.678802 10 H 2.873920 2.642892 2.118361 2.525250 3.656455 11 H 3.531911 3.787173 2.102659 2.358285 4.488955 12 H 2.843704 2.623885 2.093749 2.940899 4.165110 13 O 1.375785 2.335066 2.146169 2.798618 2.482287 14 H 1.676133 2.689568 1.207385 1.881951 2.856971 15 H 1.926660 0.969072 2.901130 3.797492 3.113871 6 7 8 9 10 6 H 0.000000 7 H 1.754846 0.000000 8 H 1.759044 1.778029 0.000000 9 C 4.559006 4.069795 3.671039 0.000000 10 H 4.506526 4.206954 3.350352 1.079697 0.000000 11 H 5.446885 4.689802 4.453569 1.080929 1.772778 12 H 4.882788 4.667434 4.294425 1.077517 1.753596 13 O 2.799203 2.715255 3.381344 3.263335 3.855300 14 H 3.556394 2.916870 3.522299 2.340605 3.153391 15 H 3.232014 3.965437 3.508778 3.097966 3.228478 11 12 13 14 15 11 H 0.000000 12 H 1.760135 0.000000 13 O 4.020438 3.215699 0.000000 14 H 2.879211 2.483956 1.301482 0.000000 15 H 4.137327 2.669632 2.278443 2.810103 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 0.544286 0.081441 0.059187 2 8 0 0.278455 1.267035 -0.645427 3 7 0 -0.816985 -0.704584 0.265069 4 1 0 -0.747838 -1.682338 0.028185 5 6 0 1.546135 -0.754933 -0.699510 6 1 0 2.490589 -0.228031 -0.702349 7 1 0 1.685528 -1.704274 -0.200286 8 1 0 1.228200 -0.906698 -1.722164 9 6 0 -2.046702 -0.083472 -0.282079 10 1 0 -1.960392 0.051981 -1.349763 11 1 0 -2.895627 -0.711708 -0.051743 12 1 0 -2.182152 0.880604 0.179715 13 8 0 0.721546 0.256076 1.412282 14 1 0 -0.404477 -0.394169 1.356517 15 1 0 0.242745 1.983614 0.005986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7614855 2.7874449 2.7328728 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 274.1633657410 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= 1.12D-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-5507.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 0.038302 -0.001482 0.003932 Ang= 4.42 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=4322911. 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) = -321.155453601 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298741. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.19D+00 1.14D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.75D-01 1.29D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.09D-02 4.23D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.74D-03 9.57D-03. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 1.98D-04 2.23D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.50D-06 7.03D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.60D-07 9.66D-05. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 3.23D-09 1.53D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 4.16D-11 1.06D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 6.45D-13 1.67D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.62D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4299086. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 9.46D-02 7.41D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 7.58D-03 2.63D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 1.87D-04 3.46D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 1.40D-06 1.59D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 1.08D-08 1.45D-05. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 5.01D-11 8.33D-07. 22 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 1.93D-13 5.78D-08. 2 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 7.38D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001337870 -0.000662937 0.002340817 2 8 -0.000112859 -0.000159133 0.000165601 3 7 0.006909120 0.004096170 -0.016413553 4 1 -0.000054006 0.000016566 0.000183632 5 6 -0.000190925 0.000002031 0.000122188 6 1 0.000034102 -0.000023588 -0.000029451 7 1 0.000000652 0.000016217 -0.000038731 8 1 0.000051824 0.000000146 0.000017570 9 6 -0.000028445 -0.000035200 0.000137216 10 1 0.000059028 0.000017085 -0.000044631 11 1 0.000063362 -0.000057293 0.000017136 12 1 0.000039736 -0.000020296 -0.000045077 13 8 -0.005375958 -0.003164364 -0.002236438 14 1 -0.000118675 0.000013244 0.015900828 15 1 0.000060914 -0.000038650 -0.000077107 ------------------------------------------------------------------- Cartesian Forces: Max 0.016413553 RMS 0.003767124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013737326 RMS 0.001850808 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.08268 0.00160 0.00268 0.00319 0.00782 Eigenvalues --- 0.02421 0.03322 0.04574 0.05104 0.05341 Eigenvalues --- 0.05739 0.05875 0.05945 0.06798 0.07725 Eigenvalues --- 0.10697 0.13020 0.15135 0.15403 0.15724 Eigenvalues --- 0.17223 0.18646 0.19170 0.20722 0.20856 Eigenvalues --- 0.21414 0.23645 0.31107 0.35242 0.36859 Eigenvalues --- 0.37697 0.37743 0.37804 0.38233 0.38738 Eigenvalues --- 0.39484 0.43179 0.48474 0.54203 Eigenvectors required to have negative eigenvalues: R15 R8 R2 R4 A26 1 -0.69606 0.60694 -0.22388 0.14993 0.11153 A10 D33 A13 D15 D13 1 -0.09682 -0.06494 0.05550 -0.05383 -0.05305 RFO step: Lambda0=3.527719365D-04 Lambda=-1.36247259D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01225559 RMS(Int)= 0.00018506 Iteration 2 RMS(Cart)= 0.00014465 RMS(Int)= 0.00010655 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65423 0.00012 0.00000 0.00251 0.00251 2.65673 R2 2.99585 0.00380 0.00000 0.02692 0.02679 3.02263 R3 2.85270 0.00003 0.00000 0.00183 0.00183 2.85453 R4 2.59986 0.00075 0.00000 -0.02222 -0.02254 2.57732 R5 1.83128 -0.00003 0.00000 -0.00009 -0.00009 1.83119 R6 1.90563 -0.00004 0.00000 0.00006 0.00006 1.90569 R7 2.80123 0.00013 0.00000 -0.00032 -0.00032 2.80091 R8 2.28163 0.01374 0.00000 0.01987 0.02021 2.30183 R9 2.04373 -0.00002 0.00000 0.00002 0.00002 2.04375 R10 2.04397 0.00000 0.00000 0.00001 0.00001 2.04398 R11 2.04399 0.00000 0.00000 -0.00019 -0.00019 2.04380 R12 2.04033 0.00004 0.00000 0.00009 0.00009 2.04042 R13 2.04266 0.00002 0.00000 0.00022 0.00022 2.04288 R14 2.03621 0.00000 0.00000 -0.00043 -0.00043 2.03579 R15 2.45945 0.00365 0.00000 0.08321 0.08338 2.54282 A1 1.89774 -0.00062 0.00000 -0.01114 -0.01119 1.88655 A2 1.91893 0.00088 0.00000 -0.00439 -0.00461 1.91433 A3 1.99394 -0.00064 0.00000 0.00319 0.00336 1.99730 A4 1.93952 -0.00130 0.00000 -0.01003 -0.01005 1.92948 A5 1.61666 0.00284 0.00000 0.01862 0.01845 1.63511 A6 2.07045 -0.00106 0.00000 0.00410 0.00418 2.07462 A7 1.86913 0.00017 0.00000 -0.00050 -0.00050 1.86863 A8 1.97290 0.00010 0.00000 -0.00041 -0.00046 1.97244 A9 2.04502 0.00022 0.00000 0.00163 0.00165 2.04666 A10 1.26249 -0.00055 0.00000 0.01155 0.01167 1.27417 A11 1.95675 -0.00010 0.00000 0.00410 0.00409 1.96084 A12 2.02440 0.00000 0.00000 -0.01282 -0.01281 2.01158 A13 2.10525 0.00023 0.00000 -0.00178 -0.00194 2.10331 A14 1.88699 -0.00001 0.00000 -0.00119 -0.00119 1.88581 A15 1.91755 0.00007 0.00000 0.00037 0.00037 1.91791 A16 1.93675 -0.00009 0.00000 0.00042 0.00042 1.93718 A17 1.89260 0.00001 0.00000 0.00026 0.00026 1.89286 A18 1.89924 0.00003 0.00000 -0.00014 -0.00014 1.89910 A19 1.92956 -0.00001 0.00000 0.00024 0.00024 1.92980 A20 1.92970 0.00004 0.00000 -0.00292 -0.00292 1.92678 A21 1.90640 0.00008 0.00000 0.00270 0.00270 1.90910 A22 1.89756 0.00006 0.00000 0.00052 0.00052 1.89808 A23 1.92454 -0.00006 0.00000 -0.00045 -0.00044 1.92410 A24 1.89822 -0.00005 0.00000 -0.00051 -0.00051 1.89771 A25 1.90706 -0.00007 0.00000 0.00068 0.00068 1.90774 A26 1.35202 0.00250 0.00000 0.00844 0.00808 1.36011 A27 2.05192 -0.00479 0.00000 -0.03871 -0.03832 2.01360 D1 1.74096 0.00137 0.00000 0.01126 0.01114 1.75211 D2 -2.41524 -0.00008 0.00000 -0.01097 -0.01094 -2.42617 D3 -0.03712 -0.00137 0.00000 -0.00624 -0.00616 -0.04328 D4 2.31119 -0.00001 0.00000 0.00654 0.00658 2.31777 D5 -0.00477 -0.00021 0.00000 -0.00104 -0.00097 -0.00574 D6 -2.02830 -0.00022 0.00000 -0.00367 -0.00353 -2.03183 D7 0.19679 0.00011 0.00000 0.02563 0.02556 0.22235 D8 -2.11917 -0.00008 0.00000 0.01805 0.01801 -2.10117 D9 2.14049 -0.00009 0.00000 0.01542 0.01545 2.15594 D10 -1.93486 0.00030 0.00000 0.01501 0.01502 -1.91984 D11 2.03236 0.00010 0.00000 0.00743 0.00747 2.03983 D12 0.00883 0.00009 0.00000 0.00480 0.00492 0.01375 D13 1.16416 -0.00006 0.00000 0.00651 0.00650 1.17066 D14 -3.05660 -0.00001 0.00000 0.00633 0.00632 -3.05028 D15 -0.91740 -0.00003 0.00000 0.00717 0.00716 -0.91024 D16 -3.01711 -0.00109 0.00000 -0.01685 -0.01674 -3.03385 D17 -0.95468 -0.00104 0.00000 -0.01703 -0.01692 -0.97160 D18 1.18451 -0.00107 0.00000 -0.01619 -0.01608 1.16844 D19 -1.17613 0.00105 0.00000 0.00224 0.00213 -1.17400 D20 0.88629 0.00109 0.00000 0.00206 0.00195 0.88825 D21 3.02549 0.00107 0.00000 0.00290 0.00280 3.02829 D22 1.94531 0.00047 0.00000 -0.00653 -0.00654 1.93877 D23 -0.00800 -0.00012 0.00000 -0.00416 -0.00418 -0.01217 D24 -2.03007 -0.00003 0.00000 -0.00531 -0.00536 -2.03543 D25 1.04278 0.00027 0.00000 0.01067 0.01063 1.05341 D26 -3.11959 0.00027 0.00000 0.01002 0.00997 -3.10961 D27 -1.03991 0.00027 0.00000 0.01272 0.01268 -1.02723 D28 -1.28041 -0.00001 0.00000 0.00516 0.00515 -1.27525 D29 0.84041 -0.00001 0.00000 0.00451 0.00450 0.84491 D30 2.92008 -0.00001 0.00000 0.00721 0.00720 2.92729 D31 2.52091 -0.00019 0.00000 0.02518 0.02523 2.54615 D32 -1.64145 -0.00018 0.00000 0.02452 0.02457 -1.61688 D33 0.43822 -0.00019 0.00000 0.02723 0.02728 0.46550 D34 -0.01052 -0.00007 0.00000 -0.00505 -0.00487 -0.01539 D35 1.86672 -0.00018 0.00000 0.00154 0.00156 1.86828 D36 -1.95861 -0.00003 0.00000 -0.01304 -0.01295 -1.97156 D37 0.01183 0.00008 0.00000 0.00591 0.00582 0.01766 Item Value Threshold Converged? Maximum Force 0.013737 0.000015 NO RMS Force 0.001851 0.000010 NO Maximum Displacement 0.045263 0.000060 NO RMS Displacement 0.012254 0.000040 NO Predicted change in Energy=-5.125794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560504 -0.090081 0.081531 2 8 0 -0.274990 -1.318604 -0.539533 3 7 0 0.807672 0.727100 0.218416 4 1 0 0.725807 1.686186 -0.082281 5 6 0 -1.557763 0.681084 -0.750663 6 1 0 -2.498249 0.147659 -0.726153 7 1 0 -1.710313 1.663730 -0.325165 8 1 0 -1.227575 0.758772 -1.777628 9 6 0 2.039301 0.079589 -0.292146 10 1 0 1.947526 -0.123281 -1.348682 11 1 0 2.886841 0.724725 -0.107384 12 1 0 2.181463 -0.852976 0.228115 13 8 0 -0.750093 -0.170066 1.429778 14 1 0 0.413222 0.501308 1.348522 15 1 0 -0.233979 -1.988052 0.159868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405882 0.000000 3 N 1.599509 2.435477 0.000000 4 H 2.199216 3.199911 1.008447 0.000000 5 C 1.510552 2.385127 2.556661 2.582954 0.000000 6 H 2.112754 2.669762 3.486700 3.629899 1.081506 7 H 2.136192 3.316688 2.740986 2.448301 1.081626 8 H 2.149886 2.599190 2.850864 2.747726 1.081535 9 C 2.631996 2.715159 1.482178 2.085776 3.675717 10 H 2.887356 2.650113 2.116178 2.523993 3.645775 11 H 3.547363 3.789343 2.104541 2.365397 4.491126 12 H 2.849891 2.615388 2.093809 2.943233 4.158504 13 O 1.363860 2.328744 2.167703 2.812521 2.476108 14 H 1.703863 2.711175 1.218077 1.883837 2.885079 15 H 1.927446 0.969022 2.908697 3.805240 3.115406 6 7 8 9 10 6 H 0.000000 7 H 1.755023 0.000000 8 H 1.758884 1.778099 0.000000 9 C 4.558766 4.070650 3.652454 0.000000 10 H 4.497317 4.197712 3.323142 1.079745 0.000000 11 H 5.451153 4.697125 4.440641 1.081047 1.772639 12 H 4.879713 4.667531 4.271098 1.077292 1.753131 13 O 2.793750 2.713790 3.373157 3.287562 3.872877 14 H 3.592493 2.943103 3.539960 2.348141 3.165298 15 H 3.236234 3.968669 3.505162 3.106004 3.242230 11 12 13 14 15 11 H 0.000000 12 H 1.760471 0.000000 13 O 4.048556 3.241046 0.000000 14 H 2.878952 2.493206 1.345603 0.000000 15 H 4.143682 2.669723 2.276866 2.833493 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 0.551589 0.085629 0.060596 2 8 0 0.278687 1.221669 -0.721351 3 7 0 -0.827115 -0.683626 0.317205 4 1 0 -0.761793 -1.676047 0.150472 5 6 0 1.530364 -0.807834 -0.664312 6 1 0 2.478690 -0.290817 -0.719339 7 1 0 1.672229 -1.725099 -0.108962 8 1 0 1.190310 -1.020472 -1.668735 9 6 0 -2.053510 -0.093131 -0.269415 10 1 0 -1.967831 -0.038530 -1.344369 11 1 0 -2.908740 -0.693538 0.007631 12 1 0 -2.177629 0.904075 0.118829 13 8 0 0.753846 0.346796 1.383849 14 1 0 -0.419770 -0.311158 1.403046 15 1 0 0.253408 1.981268 -0.120207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7603590 2.7716844 2.7248084 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 273.7448436421 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= 1.13D-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-5507.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999468 0.032191 -0.004386 0.003015 Ang= 3.74 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=4322869. 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) = -321.155996345 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298684. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.35D+00 1.09D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.79D-01 1.28D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.10D-02 4.42D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.83D-03 9.86D-03. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 2.11D-04 2.39D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.82D-06 6.47D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.66D-07 9.99D-05. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 3.54D-09 1.37D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 4.84D-11 1.32D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 7.63D-13 2.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4299029. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 9.70D-02 7.62D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 7.93D-03 2.75D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 1.92D-04 3.28D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 1.38D-06 1.58D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 1.06D-08 1.37D-05. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 4.90D-11 7.43D-07. 22 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 1.93D-13 5.48D-08. 2 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 7.53D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.33D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000267744 -0.000084141 -0.000020767 2 8 0.000027035 -0.000048330 0.000000885 3 7 0.000378296 0.000185579 -0.000669666 4 1 0.000001184 0.000012846 0.000017415 5 6 0.000012004 0.000011353 -0.000036742 6 1 0.000005290 -0.000005645 -0.000005137 7 1 -0.000007532 0.000003360 -0.000001590 8 1 0.000002006 0.000004832 0.000003117 9 6 0.000029388 0.000046298 0.000025077 10 1 0.000013044 0.000025767 -0.000010402 11 1 0.000011643 -0.000016453 0.000020352 12 1 -0.000020669 -0.000016866 -0.000022733 13 8 -0.000875388 -0.000463649 0.000189165 14 1 0.000681779 0.000355327 0.000523202 15 1 0.000009663 -0.000010279 -0.000012175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875388 RMS 0.000240343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000780248 RMS 0.000124441 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.08902 0.00153 0.00270 0.00323 0.00790 Eigenvalues --- 0.02422 0.03409 0.04601 0.04934 0.05320 Eigenvalues --- 0.05738 0.05856 0.05929 0.06808 0.07554 Eigenvalues --- 0.10789 0.12819 0.14957 0.15265 0.15393 Eigenvalues --- 0.16888 0.18620 0.19190 0.20449 0.20674 Eigenvalues --- 0.21052 0.23065 0.30979 0.35724 0.36798 Eigenvalues --- 0.37687 0.37746 0.37806 0.38264 0.38740 Eigenvalues --- 0.39508 0.43181 0.48485 0.54206 Eigenvectors required to have negative eigenvalues: R15 R8 R2 R4 A26 1 -0.69957 0.59669 -0.23610 0.15372 0.11194 A10 D33 A13 D15 D13 1 -0.09941 -0.06463 0.05760 -0.05383 -0.05287 RFO step: Lambda0=1.461131697D-06 Lambda=-9.23873694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00679520 RMS(Int)= 0.00003891 Iteration 2 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65673 0.00006 0.00000 0.00042 0.00042 2.65715 R2 3.02263 0.00045 0.00000 -0.00051 -0.00051 3.02212 R3 2.85453 0.00002 0.00000 0.00000 0.00000 2.85453 R4 2.57732 0.00024 0.00000 0.00086 0.00085 2.57818 R5 1.83119 0.00000 0.00000 -0.00002 -0.00002 1.83117 R6 1.90569 0.00001 0.00000 0.00009 0.00009 1.90578 R7 2.80091 0.00001 0.00000 -0.00030 -0.00030 2.80061 R8 2.30183 0.00047 0.00000 0.00648 0.00648 2.30831 R9 2.04375 0.00000 0.00000 -0.00001 -0.00001 2.04374 R10 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R11 2.04380 0.00000 0.00000 -0.00001 -0.00001 2.04380 R12 2.04042 0.00000 0.00000 0.00025 0.00025 2.04067 R13 2.04288 0.00000 0.00000 0.00005 0.00005 2.04293 R14 2.03579 0.00000 0.00000 -0.00026 -0.00026 2.03553 R15 2.54282 0.00078 0.00000 0.00017 0.00017 2.54299 A1 1.88655 -0.00005 0.00000 -0.00057 -0.00057 1.88598 A2 1.91433 0.00005 0.00000 -0.00012 -0.00012 1.91421 A3 1.99730 -0.00004 0.00000 -0.00063 -0.00062 1.99667 A4 1.92948 -0.00009 0.00000 0.00044 0.00043 1.92991 A5 1.63511 0.00017 0.00000 0.00111 0.00110 1.63621 A6 2.07462 -0.00004 0.00000 -0.00006 -0.00006 2.07456 A7 1.86863 0.00003 0.00000 0.00004 0.00004 1.86866 A8 1.97244 0.00001 0.00000 -0.00131 -0.00131 1.97113 A9 2.04666 0.00000 0.00000 0.00162 0.00162 2.04828 A10 1.27417 0.00003 0.00000 0.00018 0.00017 1.27434 A11 1.96084 -0.00001 0.00000 -0.00037 -0.00037 1.96047 A12 2.01158 -0.00001 0.00000 -0.00313 -0.00313 2.00845 A13 2.10331 -0.00002 0.00000 0.00313 0.00313 2.10643 A14 1.88581 -0.00001 0.00000 0.00014 0.00014 1.88594 A15 1.91791 0.00001 0.00000 0.00006 0.00006 1.91797 A16 1.93718 0.00000 0.00000 -0.00016 -0.00016 1.93702 A17 1.89286 0.00000 0.00000 0.00010 0.00010 1.89296 A18 1.89910 0.00000 0.00000 -0.00008 -0.00008 1.89901 A19 1.92980 0.00000 0.00000 -0.00004 -0.00004 1.92976 A20 1.92678 0.00000 0.00000 0.00050 0.00050 1.92728 A21 1.90910 0.00002 0.00000 -0.00027 -0.00027 1.90884 A22 1.89808 -0.00001 0.00000 0.00019 0.00019 1.89827 A23 1.92410 -0.00001 0.00000 -0.00061 -0.00061 1.92349 A24 1.89771 0.00000 0.00000 -0.00019 -0.00019 1.89752 A25 1.90774 0.00000 0.00000 0.00040 0.00040 1.90814 A26 1.36011 -0.00002 0.00000 0.00111 0.00110 1.36121 A27 2.01360 -0.00019 0.00000 -0.00250 -0.00250 2.01110 D1 1.75211 0.00008 0.00000 0.00127 0.00127 1.75337 D2 -2.42617 -0.00002 0.00000 0.00138 0.00138 -2.42479 D3 -0.04328 -0.00007 0.00000 0.00054 0.00055 -0.04273 D4 2.31777 0.00000 0.00000 0.00717 0.00717 2.32494 D5 -0.00574 0.00000 0.00000 0.00747 0.00747 0.00172 D6 -2.03183 0.00000 0.00000 0.00401 0.00401 -2.02782 D7 0.22235 0.00002 0.00000 0.00741 0.00741 0.22976 D8 -2.10117 0.00002 0.00000 0.00771 0.00771 -2.09346 D9 2.15594 0.00002 0.00000 0.00424 0.00424 2.16018 D10 -1.91984 0.00002 0.00000 0.00680 0.00680 -1.91304 D11 2.03983 0.00001 0.00000 0.00710 0.00710 2.04693 D12 0.01375 0.00002 0.00000 0.00364 0.00364 0.01739 D13 1.17066 0.00001 0.00000 -0.00191 -0.00191 1.16874 D14 -3.05028 0.00001 0.00000 -0.00168 -0.00168 -3.05196 D15 -0.91024 0.00001 0.00000 -0.00180 -0.00180 -0.91204 D16 -3.03385 -0.00008 0.00000 -0.00242 -0.00242 -3.03627 D17 -0.97160 -0.00007 0.00000 -0.00219 -0.00219 -0.97379 D18 1.16844 -0.00007 0.00000 -0.00231 -0.00231 1.16613 D19 -1.17400 0.00005 0.00000 -0.00076 -0.00076 -1.17476 D20 0.88825 0.00005 0.00000 -0.00052 -0.00052 0.88773 D21 3.02829 0.00005 0.00000 -0.00064 -0.00064 3.02764 D22 1.93877 0.00001 0.00000 -0.00348 -0.00349 1.93528 D23 -0.01217 -0.00002 0.00000 -0.00325 -0.00326 -0.01543 D24 -2.03543 0.00000 0.00000 -0.00446 -0.00447 -2.03990 D25 1.05341 0.00001 0.00000 0.01284 0.01284 1.06625 D26 -3.10961 0.00001 0.00000 0.01223 0.01223 -3.09739 D27 -1.02723 0.00001 0.00000 0.01267 0.01267 -1.01457 D28 -1.27525 0.00000 0.00000 0.01356 0.01356 -1.26169 D29 0.84491 0.00000 0.00000 0.01294 0.01294 0.85785 D30 2.92729 0.00001 0.00000 0.01338 0.01338 2.94067 D31 2.54615 0.00004 0.00000 0.01543 0.01543 2.56157 D32 -1.61688 0.00005 0.00000 0.01481 0.01481 -1.60206 D33 0.46550 0.00005 0.00000 0.01525 0.01525 0.48075 D34 -0.01539 -0.00002 0.00000 -0.00405 -0.00405 -0.01944 D35 1.86828 0.00001 0.00000 -0.00492 -0.00491 1.86337 D36 -1.97156 -0.00004 0.00000 -0.00574 -0.00574 -1.97730 D37 0.01766 0.00002 0.00000 0.00464 0.00463 0.02229 Item Value Threshold Converged? Maximum Force 0.000780 0.000015 NO RMS Force 0.000124 0.000010 NO Maximum Displacement 0.030703 0.000060 NO RMS Displacement 0.006796 0.000040 NO Predicted change in Energy=-3.899399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560713 -0.089546 0.083780 2 8 0 -0.275503 -1.320616 -0.532860 3 7 0 0.808267 0.725993 0.219258 4 1 0 0.725146 1.685794 -0.078964 5 6 0 -1.556301 0.679534 -0.752338 6 1 0 -2.496772 0.146051 -0.728817 7 1 0 -1.709884 1.663188 -0.329545 8 1 0 -1.223762 0.754828 -1.778721 9 6 0 2.039108 0.080971 -0.295873 10 1 0 1.950789 -0.107145 -1.355566 11 1 0 2.888180 0.720731 -0.099664 12 1 0 2.176153 -0.859071 0.211867 13 8 0 -0.752922 -0.165804 1.432330 14 1 0 0.413744 0.500146 1.353023 15 1 0 -0.237164 -1.987960 0.168688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406103 0.000000 3 N 1.599239 2.434923 0.000000 4 H 2.198125 3.200910 1.008496 0.000000 5 C 1.510554 2.385208 2.556822 2.582826 0.000000 6 H 2.112852 2.668998 3.486898 3.629583 1.081500 7 H 2.136237 3.316908 2.742372 2.447993 1.081627 8 H 2.149770 2.599776 2.849894 2.748475 1.081532 9 C 2.632923 2.716254 1.482020 2.085427 3.673364 10 H 2.894766 2.665659 2.116494 2.519235 3.644507 11 H 3.547543 3.789940 2.104228 2.368648 4.492337 12 H 2.845877 2.603510 2.093704 2.943866 4.150688 13 O 1.364312 2.328839 2.168907 2.810180 2.476447 14 H 1.705369 2.710497 1.221507 1.885025 2.888911 15 H 1.927659 0.969013 2.908784 3.805764 3.115114 6 7 8 9 10 6 H 0.000000 7 H 1.755083 0.000000 8 H 1.758823 1.778073 0.000000 9 C 4.556960 4.069335 3.646813 0.000000 10 H 4.498636 4.193725 3.316600 1.079878 0.000000 11 H 5.451953 4.699283 4.441674 1.081071 1.772390 12 H 4.871487 4.664355 4.257527 1.077153 1.753005 13 O 2.794427 2.713888 3.373440 3.292874 3.884052 14 H 3.595907 2.948474 3.543178 2.352950 3.172974 15 H 3.235019 3.968378 3.505519 3.110901 3.263120 11 12 13 14 15 11 H 0.000000 12 H 1.760627 0.000000 13 O 4.048528 3.248020 0.000000 14 H 2.877810 2.501158 1.345693 0.000000 15 H 4.144489 2.664649 2.276631 2.831431 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 0.551777 0.085879 0.058826 2 8 0 0.279079 1.209724 -0.741007 3 7 0 -0.828221 -0.674666 0.332217 4 1 0 -0.763429 -1.670646 0.187686 5 6 0 1.525914 -0.821813 -0.654562 6 1 0 2.474822 -0.307489 -0.723032 7 1 0 1.668742 -1.729480 -0.083896 8 1 0 1.180927 -1.051419 -1.653551 9 6 0 -2.054428 -0.097354 -0.267375 10 1 0 -1.974880 -0.079308 -1.344168 11 1 0 -2.911191 -0.683734 0.034004 12 1 0 -2.171130 0.912900 0.087628 13 8 0 0.760032 0.369375 1.377009 14 1 0 -0.417719 -0.280617 1.413093 15 1 0 0.258936 1.979394 -0.152629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7568626 2.7701983 2.7242999 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 273.6945760093 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= 1.13D-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-5507.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008997 -0.001032 0.000779 Ang= 1.04 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=4322869. 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) = -321.156000290 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298684. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.37D+00 1.07D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.80D-01 1.26D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.10D-02 4.41D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.86D-03 9.84D-03. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 2.14D-04 2.39D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.86D-06 6.54D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.63D-07 1.01D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 3.44D-09 1.31D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 4.71D-11 1.24D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 7.39D-13 2.02D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.58D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4299029. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 9.67D-02 7.52D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 7.87D-03 2.74D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 1.91D-04 3.25D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 1.37D-06 1.60D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 1.05D-08 1.38D-05. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 4.87D-11 7.43D-07. 22 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 1.92D-13 5.38D-08. 2 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 7.52D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000001070 0.000000001 -0.000001404 2 8 -0.000001731 -0.000000818 0.000001141 3 7 0.000002621 -0.000001511 -0.000009057 4 1 -0.000000231 -0.000000162 0.000001324 5 6 -0.000000546 -0.000000248 0.000000011 6 1 -0.000000077 0.000000080 -0.000000034 7 1 -0.000000003 0.000000007 -0.000000028 8 1 0.000000082 -0.000000010 0.000000122 9 6 0.000005736 0.000002522 0.000000561 10 1 -0.000000233 0.000001292 -0.000000514 11 1 0.000000582 -0.000000366 -0.000000537 12 1 -0.000001984 -0.000000496 -0.000000122 13 8 -0.000000872 -0.000000427 0.000000156 14 1 -0.000002269 0.000000456 0.000008118 15 1 -0.000000004 -0.000000322 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009057 RMS 0.000002213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007433 RMS 0.000001300 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09003 0.00147 0.00270 0.00323 0.00787 Eigenvalues --- 0.02417 0.03390 0.04606 0.04934 0.05321 Eigenvalues --- 0.05737 0.05847 0.05928 0.06802 0.07569 Eigenvalues --- 0.10791 0.12816 0.14906 0.15238 0.15391 Eigenvalues --- 0.16877 0.18626 0.19186 0.20443 0.20667 Eigenvalues --- 0.21026 0.23044 0.30979 0.35671 0.36781 Eigenvalues --- 0.37676 0.37739 0.37804 0.38267 0.38741 Eigenvalues --- 0.39524 0.43140 0.48472 0.54207 Eigenvectors required to have negative eigenvalues: R15 R8 R2 R4 A26 1 -0.69859 0.59862 -0.23476 0.15306 0.11299 A10 D33 A13 D15 D13 1 -0.09978 -0.06444 0.05887 -0.05344 -0.05249 RFO step: Lambda0=1.952881815D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020312 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65715 0.00000 0.00000 0.00000 0.00000 2.65715 R2 3.02212 0.00000 0.00000 0.00002 0.00002 3.02215 R3 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 R4 2.57818 0.00000 0.00000 -0.00001 -0.00001 2.57816 R5 1.83117 0.00000 0.00000 0.00000 0.00000 1.83117 R6 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 R7 2.80061 0.00000 0.00000 0.00000 0.00000 2.80061 R8 2.30831 0.00001 0.00000 0.00001 0.00001 2.30832 R9 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R10 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R11 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R12 2.04067 0.00000 0.00000 0.00001 0.00001 2.04068 R13 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R14 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03552 R15 2.54299 0.00000 0.00000 0.00005 0.00005 2.54304 A1 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A2 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A3 1.99667 0.00000 0.00000 -0.00001 -0.00001 1.99666 A4 1.92991 0.00000 0.00000 0.00001 0.00001 1.92992 A5 1.63621 0.00000 0.00000 0.00000 0.00000 1.63621 A6 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 A7 1.86866 0.00000 0.00000 -0.00001 -0.00001 1.86866 A8 1.97113 0.00000 0.00000 -0.00004 -0.00004 1.97109 A9 2.04828 0.00000 0.00000 0.00007 0.00007 2.04834 A10 1.27434 0.00000 0.00000 0.00001 0.00001 1.27435 A11 1.96047 0.00000 0.00000 -0.00001 -0.00001 1.96046 A12 2.00845 0.00000 0.00000 -0.00013 -0.00013 2.00832 A13 2.10643 0.00000 0.00000 0.00011 0.00011 2.10654 A14 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A15 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A16 1.93702 0.00000 0.00000 0.00000 0.00000 1.93701 A17 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A18 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A19 1.92976 0.00000 0.00000 0.00000 0.00000 1.92976 A20 1.92728 0.00000 0.00000 -0.00001 -0.00001 1.92728 A21 1.90884 0.00000 0.00000 0.00001 0.00001 1.90884 A22 1.89827 0.00000 0.00000 -0.00001 -0.00001 1.89826 A23 1.92349 0.00000 0.00000 -0.00002 -0.00002 1.92347 A24 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A25 1.90814 0.00000 0.00000 0.00003 0.00003 1.90816 A26 1.36121 0.00000 0.00000 0.00001 0.00001 1.36122 A27 2.01110 0.00000 0.00000 -0.00002 -0.00002 2.01107 D1 1.75337 0.00000 0.00000 0.00001 0.00001 1.75339 D2 -2.42479 0.00000 0.00000 0.00002 0.00002 -2.42478 D3 -0.04273 0.00000 0.00000 0.00002 0.00002 -0.04271 D4 2.32494 0.00000 0.00000 0.00024 0.00024 2.32518 D5 0.00172 0.00000 0.00000 0.00024 0.00024 0.00196 D6 -2.02782 0.00000 0.00000 0.00012 0.00012 -2.02771 D7 0.22976 0.00000 0.00000 0.00024 0.00024 0.23000 D8 -2.09346 0.00000 0.00000 0.00024 0.00024 -2.09322 D9 2.16018 0.00000 0.00000 0.00012 0.00012 2.16030 D10 -1.91304 0.00000 0.00000 0.00023 0.00023 -1.91281 D11 2.04693 0.00000 0.00000 0.00023 0.00023 2.04715 D12 0.01739 0.00000 0.00000 0.00010 0.00010 0.01749 D13 1.16874 0.00000 0.00000 -0.00002 -0.00002 1.16872 D14 -3.05196 0.00000 0.00000 -0.00002 -0.00002 -3.05198 D15 -0.91204 0.00000 0.00000 -0.00002 -0.00002 -0.91206 D16 -3.03627 0.00000 0.00000 -0.00002 -0.00002 -3.03630 D17 -0.97379 0.00000 0.00000 -0.00002 -0.00002 -0.97381 D18 1.16613 0.00000 0.00000 -0.00002 -0.00002 1.16610 D19 -1.17476 0.00000 0.00000 -0.00001 -0.00001 -1.17477 D20 0.88773 0.00000 0.00000 -0.00001 -0.00001 0.88772 D21 3.02764 0.00000 0.00000 -0.00001 -0.00001 3.02764 D22 1.93528 0.00000 0.00000 -0.00010 -0.00010 1.93518 D23 -0.01543 0.00000 0.00000 -0.00009 -0.00009 -0.01552 D24 -2.03990 0.00000 0.00000 -0.00010 -0.00010 -2.04000 D25 1.06625 0.00000 0.00000 0.00036 0.00036 1.06661 D26 -3.09739 0.00000 0.00000 0.00034 0.00034 -3.09705 D27 -1.01457 0.00000 0.00000 0.00037 0.00037 -1.01420 D28 -1.26169 0.00000 0.00000 0.00037 0.00037 -1.26132 D29 0.85785 0.00000 0.00000 0.00035 0.00035 0.85820 D30 2.94067 0.00000 0.00000 0.00038 0.00038 2.94105 D31 2.56157 0.00000 0.00000 0.00046 0.00046 2.56204 D32 -1.60206 0.00000 0.00000 0.00044 0.00044 -1.60163 D33 0.48075 0.00000 0.00000 0.00047 0.00047 0.48122 D34 -0.01944 0.00000 0.00000 -0.00011 -0.00011 -0.01956 D35 1.86337 0.00000 0.00000 -0.00014 -0.00014 1.86323 D36 -1.97730 0.00000 0.00000 -0.00019 -0.00019 -1.97749 D37 0.02229 0.00000 0.00000 0.00013 0.00013 0.02242 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000950 0.000060 NO RMS Displacement 0.000203 0.000040 NO Predicted change in Energy=-1.812896D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560738 -0.089549 0.083844 2 8 0 -0.275546 -1.320692 -0.532664 3 7 0 0.808286 0.725946 0.219299 4 1 0 0.725121 1.685776 -0.078821 5 6 0 -1.556261 0.679485 -0.752391 6 1 0 -2.496748 0.146030 -0.728871 7 1 0 -1.709839 1.663181 -0.329692 8 1 0 -1.223669 0.754680 -1.778763 9 6 0 2.039121 0.081023 -0.295971 10 1 0 1.950889 -0.106643 -1.355755 11 1 0 2.888233 0.720628 -0.099432 12 1 0 2.176013 -0.859240 0.211390 13 8 0 -0.753000 -0.165681 1.432388 14 1 0 0.413782 0.500117 1.353078 15 1 0 -0.237277 -1.987966 0.168955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406104 0.000000 3 N 1.599251 2.434926 0.000000 4 H 2.198107 3.200962 1.008497 0.000000 5 C 1.510553 2.385209 2.556839 2.582833 0.000000 6 H 2.112852 2.668990 3.486915 3.629576 1.081500 7 H 2.136237 3.316910 2.742399 2.447954 1.081627 8 H 2.149769 2.599782 2.849897 2.748549 1.081532 9 C 2.632987 2.716342 1.482020 2.085421 3.673316 10 H 2.894997 2.666160 2.116492 2.519093 3.644468 11 H 3.547587 3.790010 2.104233 2.368752 4.492391 12 H 2.845786 2.603209 2.093694 2.943878 4.150473 13 O 1.364306 2.328828 2.168916 2.810070 2.476448 14 H 1.705388 2.710450 1.221510 1.884955 2.888987 15 H 1.927655 0.969014 2.908789 3.805783 3.115107 6 7 8 9 10 6 H 0.000000 7 H 1.755083 0.000000 8 H 1.758823 1.778073 0.000000 9 C 4.556944 4.069282 3.646680 0.000000 10 H 4.498700 4.193568 3.316418 1.079882 0.000000 11 H 5.452007 4.699329 4.441739 1.081071 1.772382 12 H 4.871279 4.664250 4.257145 1.077149 1.753005 13 O 2.794434 2.713891 3.373438 3.293027 3.884359 14 H 3.595981 2.948593 3.543229 2.353026 3.173111 15 H 3.235002 3.968370 3.505521 3.111087 3.263769 11 12 13 14 15 11 H 0.000000 12 H 1.760640 0.000000 13 O 4.048530 3.248227 0.000000 14 H 2.877727 2.501353 1.345719 0.000000 15 H 4.144554 2.664544 2.276610 2.831357 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 0.551797 0.085887 0.058786 2 8 0 0.279141 1.209441 -0.741472 3 7 0 -0.828270 -0.674406 0.332598 4 1 0 -0.763497 -1.670475 0.188661 5 6 0 1.525783 -0.822185 -0.654325 6 1 0 2.474731 -0.307976 -0.723097 7 1 0 1.668584 -1.729632 -0.083303 8 1 0 1.180679 -1.052167 -1.653186 9 6 0 -2.054474 -0.097445 -0.267339 10 1 0 -1.975077 -0.080395 -1.344163 11 1 0 -2.911287 -0.683423 0.034679 12 1 0 -2.170950 0.913149 0.086757 13 8 0 0.760189 0.369900 1.376830 14 1 0 -0.417709 -0.279859 1.413273 15 1 0 0.259141 1.979346 -0.153395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7567829 2.7701364 2.7242630 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 273.6932577427 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= 1.13D-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-5507.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000023 0.000030 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4322869. 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) = -321.156000292 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 72 NOA= 25 NOB= 25 NVA= 47 NVB= 47 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4298684. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.92D-14 3.33D-08 XBig12= 9.37D+00 1.07D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-14 3.33D-08 XBig12= 4.80D-01 1.26D-01. 3 vectors produced by pass 2 Test12= 3.92D-14 3.33D-08 XBig12= 5.10D-02 4.41D-02. 3 vectors produced by pass 3 Test12= 3.92D-14 3.33D-08 XBig12= 1.86D-03 9.84D-03. 3 vectors produced by pass 4 Test12= 3.92D-14 3.33D-08 XBig12= 2.14D-04 2.39D-03. 3 vectors produced by pass 5 Test12= 3.92D-14 3.33D-08 XBig12= 8.86D-06 6.54D-04. 3 vectors produced by pass 6 Test12= 3.92D-14 3.33D-08 XBig12= 1.63D-07 1.01D-04. 3 vectors produced by pass 7 Test12= 3.92D-14 3.33D-08 XBig12= 3.44D-09 1.30D-05. 3 vectors produced by pass 8 Test12= 3.92D-14 3.33D-08 XBig12= 4.71D-11 1.24D-06. 3 vectors produced by pass 9 Test12= 3.92D-14 3.33D-08 XBig12= 7.40D-13 2.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2628 ScalPx= 1.58D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4299029. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. Will reuse 3 saved solutions. 42 vectors produced by pass 0 Test12= 2.45D-15 2.08D-09 XBig12= 9.67D-02 7.52D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.45D-15 2.08D-09 XBig12= 7.87D-03 2.74D-02. 42 vectors produced by pass 2 Test12= 2.45D-15 2.08D-09 XBig12= 1.91D-04 3.25D-03. 42 vectors produced by pass 3 Test12= 2.45D-15 2.08D-09 XBig12= 1.37D-06 1.60D-04. 42 vectors produced by pass 4 Test12= 2.45D-15 2.08D-09 XBig12= 1.05D-08 1.38D-05. 42 vectors produced by pass 5 Test12= 2.45D-15 2.08D-09 XBig12= 4.87D-11 7.43D-07. 22 vectors produced by pass 6 Test12= 2.45D-15 2.08D-09 XBig12= 1.92D-13 5.38D-08. 2 vectors produced by pass 7 Test12= 2.45D-15 2.08D-09 XBig12= 7.52D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 Solved reduced A of dimension 276 with 42 vectors. Isotropic polarizability for W= 0.000000 40.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000007 0.000000024 -0.000000024 2 8 -0.000000013 -0.000000009 -0.000000004 3 7 -0.000000008 -0.000000008 -0.000000041 4 1 -0.000000004 -0.000000004 -0.000000008 5 6 -0.000000004 0.000000003 0.000000001 6 1 -0.000000003 0.000000000 -0.000000002 7 1 0.000000001 0.000000000 -0.000000001 8 1 0.000000002 0.000000000 -0.000000001 9 6 -0.000000003 0.000000003 -0.000000004 10 1 0.000000005 0.000000003 -0.000000003 11 1 0.000000002 -0.000000001 0.000000006 12 1 -0.000000003 -0.000000007 -0.000000001 13 8 0.000000063 0.000000025 0.000000032 14 1 -0.000000065 -0.000000031 0.000000049 15 1 0.000000023 0.000000001 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000065 RMS 0.000000020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000060 RMS 0.000000011 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.09003 0.00147 0.00270 0.00323 0.00787 Eigenvalues --- 0.02417 0.03390 0.04606 0.04934 0.05321 Eigenvalues --- 0.05737 0.05847 0.05928 0.06802 0.07570 Eigenvalues --- 0.10791 0.12815 0.14904 0.15237 0.15391 Eigenvalues --- 0.16876 0.18627 0.19186 0.20442 0.20667 Eigenvalues --- 0.21025 0.23044 0.30979 0.35671 0.36780 Eigenvalues --- 0.37675 0.37739 0.37804 0.38267 0.38741 Eigenvalues --- 0.39524 0.43140 0.48472 0.54207 Eigenvectors required to have negative eigenvalues: R15 R8 R2 R4 A26 1 -0.69860 0.59861 -0.23476 0.15306 0.11299 A10 D33 A13 D15 D13 1 -0.09978 -0.06443 0.05891 -0.05344 -0.05250 RFO step: Lambda0=7.300410276D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65715 0.00000 0.00000 0.00000 0.00000 2.65715 R2 3.02215 0.00000 0.00000 0.00000 0.00000 3.02215 R3 2.85453 0.00000 0.00000 0.00000 0.00000 2.85453 R4 2.57816 0.00000 0.00000 0.00000 0.00000 2.57816 R5 1.83117 0.00000 0.00000 0.00000 0.00000 1.83117 R6 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 R7 2.80061 0.00000 0.00000 0.00000 0.00000 2.80061 R8 2.30832 0.00000 0.00000 0.00000 0.00000 2.30832 R9 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R10 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R11 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R12 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R13 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R14 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R15 2.54304 0.00000 0.00000 0.00000 0.00000 2.54304 A1 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A2 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A3 1.99666 0.00000 0.00000 0.00000 0.00000 1.99666 A4 1.92992 0.00000 0.00000 0.00000 0.00000 1.92992 A5 1.63621 0.00000 0.00000 0.00000 0.00000 1.63621 A6 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A7 1.86866 0.00000 0.00000 0.00000 0.00000 1.86866 A8 1.97109 0.00000 0.00000 0.00000 0.00000 1.97109 A9 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 A10 1.27435 0.00000 0.00000 0.00000 0.00000 1.27435 A11 1.96046 0.00000 0.00000 0.00000 0.00000 1.96046 A12 2.00832 0.00000 0.00000 0.00000 0.00000 2.00832 A13 2.10654 0.00000 0.00000 0.00000 0.00000 2.10654 A14 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A15 1.91797 0.00000 0.00000 0.00000 0.00000 1.91797 A16 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A17 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A18 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A19 1.92976 0.00000 0.00000 0.00000 0.00000 1.92976 A20 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A21 1.90884 0.00000 0.00000 0.00000 0.00000 1.90884 A22 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A23 1.92347 0.00000 0.00000 0.00000 0.00000 1.92347 A24 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A25 1.90816 0.00000 0.00000 0.00000 0.00000 1.90816 A26 1.36122 0.00000 0.00000 0.00000 0.00000 1.36122 A27 2.01107 0.00000 0.00000 0.00000 0.00000 2.01107 D1 1.75339 0.00000 0.00000 0.00000 0.00000 1.75339 D2 -2.42478 0.00000 0.00000 0.00000 0.00000 -2.42478 D3 -0.04271 0.00000 0.00000 0.00000 0.00000 -0.04272 D4 2.32518 0.00000 0.00000 0.00000 0.00000 2.32518 D5 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D6 -2.02771 0.00000 0.00000 0.00000 0.00000 -2.02771 D7 0.23000 0.00000 0.00000 0.00000 0.00000 0.23000 D8 -2.09322 0.00000 0.00000 0.00000 0.00000 -2.09322 D9 2.16030 0.00000 0.00000 0.00000 0.00000 2.16030 D10 -1.91281 0.00000 0.00000 0.00000 0.00000 -1.91281 D11 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 D12 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D13 1.16872 0.00000 0.00000 0.00000 0.00000 1.16872 D14 -3.05198 0.00000 0.00000 0.00000 0.00000 -3.05198 D15 -0.91206 0.00000 0.00000 0.00000 0.00000 -0.91206 D16 -3.03630 0.00000 0.00000 0.00000 0.00000 -3.03630 D17 -0.97381 0.00000 0.00000 0.00000 0.00000 -0.97381 D18 1.16610 0.00000 0.00000 0.00000 0.00000 1.16610 D19 -1.17477 0.00000 0.00000 0.00000 0.00000 -1.17477 D20 0.88772 0.00000 0.00000 0.00000 0.00000 0.88772 D21 3.02764 0.00000 0.00000 0.00000 0.00000 3.02764 D22 1.93518 0.00000 0.00000 0.00000 0.00000 1.93518 D23 -0.01552 0.00000 0.00000 0.00000 0.00000 -0.01552 D24 -2.04000 0.00000 0.00000 0.00000 0.00000 -2.04000 D25 1.06661 0.00000 0.00000 0.00000 0.00000 1.06662 D26 -3.09705 0.00000 0.00000 0.00000 0.00000 -3.09705 D27 -1.01420 0.00000 0.00000 0.00000 0.00000 -1.01420 D28 -1.26132 0.00000 0.00000 0.00000 0.00000 -1.26132 D29 0.85820 0.00000 0.00000 0.00000 0.00000 0.85820 D30 2.94105 0.00000 0.00000 0.00000 0.00000 2.94105 D31 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 D32 -1.60163 0.00000 0.00000 0.00000 0.00000 -1.60162 D33 0.48122 0.00000 0.00000 0.00000 0.00000 0.48123 D34 -0.01956 0.00000 0.00000 0.00000 0.00000 -0.01956 D35 1.86323 0.00000 0.00000 0.00000 0.00000 1.86323 D36 -1.97749 0.00000 0.00000 0.00000 0.00000 -1.97749 D37 0.02242 0.00000 0.00000 0.00000 0.00000 0.02242 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-4.548390D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5993 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5106 -DE/DX = 0.0 ! ! R4 R(1,13) 1.3643 -DE/DX = 0.0 ! ! R5 R(2,15) 0.969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0085 -DE/DX = 0.0 ! ! R7 R(3,9) 1.482 -DE/DX = 0.0 ! ! R8 R(3,14) 1.2215 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0815 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0815 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0799 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0811 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0771 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3457 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0583 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.6763 -DE/DX = 0.0 ! ! A3 A(2,1,13) 114.4003 -DE/DX = 0.0 ! ! A4 A(3,1,5) 110.5762 -DE/DX = 0.0 ! ! A5 A(3,1,13) 93.7482 -DE/DX = 0.0 ! ! A6 A(5,1,13) 118.8641 -DE/DX = 0.0 ! ! A7 A(1,2,15) 107.0661 -DE/DX = 0.0 ! ! A8 A(1,3,4) 112.9349 -DE/DX = 0.0 ! ! A9 A(1,3,9) 117.3615 -DE/DX = 0.0 ! ! A10 A(1,3,14) 73.0146 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.3259 -DE/DX = 0.0 ! ! A12 A(4,3,14) 115.0684 -DE/DX = 0.0 ! ! A13 A(9,3,14) 120.6961 -DE/DX = 0.0 ! ! A14 A(1,5,6) 108.0566 -DE/DX = 0.0 ! ! A15 A(1,5,7) 109.8918 -DE/DX = 0.0 ! ! A16 A(1,5,8) 110.9828 -DE/DX = 0.0 ! ! A17 A(6,5,7) 108.4588 -DE/DX = 0.0 ! ! A18 A(6,5,8) 108.8054 -DE/DX = 0.0 ! ! A19 A(7,5,8) 110.5669 -DE/DX = 0.0 ! ! A20 A(3,9,10) 110.4248 -DE/DX = 0.0 ! ! A21 A(3,9,11) 109.3686 -DE/DX = 0.0 ! ! A22 A(3,9,12) 108.7625 -DE/DX = 0.0 ! ! A23 A(10,9,11) 110.2068 -DE/DX = 0.0 ! ! A24 A(10,9,12) 108.7198 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.3296 -DE/DX = 0.0 ! ! A26 A(1,13,14) 77.992 -DE/DX = 0.0 ! ! A27 A(3,14,13) 115.226 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 100.4617 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -138.9295 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) -2.4473 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 133.2233 -DE/DX = 0.0 ! ! D5 D(2,1,3,9) 0.1123 -DE/DX = 0.0 ! ! D6 D(2,1,3,14) -116.179 -DE/DX = 0.0 ! ! D7 D(5,1,3,4) 13.1783 -DE/DX = 0.0 ! ! D8 D(5,1,3,9) -119.9327 -DE/DX = 0.0 ! ! D9 D(5,1,3,14) 123.7761 -DE/DX = 0.0 ! ! D10 D(13,1,3,4) -109.5957 -DE/DX = 0.0 ! ! D11 D(13,1,3,9) 117.2933 -DE/DX = 0.0 ! ! D12 D(13,1,3,14) 1.0021 -DE/DX = 0.0 ! ! D13 D(2,1,5,6) 66.9629 -DE/DX = 0.0 ! ! D14 D(2,1,5,7) -174.8654 -DE/DX = 0.0 ! ! D15 D(2,1,5,8) -52.2571 -DE/DX = 0.0 ! ! D16 D(3,1,5,6) -173.9671 -DE/DX = 0.0 ! ! D17 D(3,1,5,7) -55.7955 -DE/DX = 0.0 ! ! D18 D(3,1,5,8) 66.8128 -DE/DX = 0.0 ! ! D19 D(13,1,5,6) -67.3092 -DE/DX = 0.0 ! ! D20 D(13,1,5,7) 50.8624 -DE/DX = 0.0 ! ! D21 D(13,1,5,8) 173.4707 -DE/DX = 0.0 ! ! D22 D(2,1,13,14) 110.8777 -DE/DX = 0.0 ! ! D23 D(3,1,13,14) -0.8893 -DE/DX = 0.0 ! ! D24 D(5,1,13,14) -116.8835 -DE/DX = 0.0 ! ! D25 D(1,3,9,10) 61.1124 -DE/DX = 0.0 ! ! D26 D(1,3,9,11) -177.4478 -DE/DX = 0.0 ! ! D27 D(1,3,9,12) -58.1093 -DE/DX = 0.0 ! ! D28 D(4,3,9,10) -72.2685 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) 49.1713 -DE/DX = 0.0 ! ! D30 D(4,3,9,12) 168.5098 -DE/DX = 0.0 ! ! D31 D(14,3,9,10) 146.7938 -DE/DX = 0.0 ! ! D32 D(14,3,9,11) -91.7664 -DE/DX = 0.0 ! ! D33 D(14,3,9,12) 27.5721 -DE/DX = 0.0 ! ! D34 D(1,3,14,13) -1.1206 -DE/DX = 0.0 ! ! D35 D(4,3,14,13) 106.7551 -DE/DX = 0.0 ! ! D36 D(9,3,14,13) -113.3017 -DE/DX = 0.0 ! ! D37 D(1,13,14,3) 1.2844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560738 -0.089549 0.083844 2 8 0 -0.275546 -1.320692 -0.532664 3 7 0 0.808286 0.725946 0.219299 4 1 0 0.725121 1.685776 -0.078821 5 6 0 -1.556261 0.679485 -0.752391 6 1 0 -2.496748 0.146030 -0.728871 7 1 0 -1.709839 1.663181 -0.329692 8 1 0 -1.223669 0.754680 -1.778763 9 6 0 2.039121 0.081023 -0.295971 10 1 0 1.950889 -0.106643 -1.355755 11 1 0 2.888233 0.720628 -0.099432 12 1 0 2.176013 -0.859240 0.211390 13 8 0 -0.753000 -0.165681 1.432388 14 1 0 0.413782 0.500117 1.353078 15 1 0 -0.237277 -1.987966 0.168955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406104 0.000000 3 N 1.599251 2.434926 0.000000 4 H 2.198107 3.200962 1.008497 0.000000 5 C 1.510553 2.385209 2.556839 2.582833 0.000000 6 H 2.112852 2.668990 3.486915 3.629576 1.081500 7 H 2.136237 3.316910 2.742399 2.447954 1.081627 8 H 2.149769 2.599782 2.849897 2.748549 1.081532 9 C 2.632987 2.716342 1.482020 2.085421 3.673316 10 H 2.894997 2.666160 2.116492 2.519093 3.644468 11 H 3.547587 3.790010 2.104233 2.368752 4.492391 12 H 2.845786 2.603209 2.093694 2.943878 4.150473 13 O 1.364306 2.328828 2.168916 2.810070 2.476448 14 H 1.705388 2.710450 1.221510 1.884955 2.888987 15 H 1.927655 0.969014 2.908789 3.805783 3.115107 6 7 8 9 10 6 H 0.000000 7 H 1.755083 0.000000 8 H 1.758823 1.778073 0.000000 9 C 4.556944 4.069282 3.646680 0.000000 10 H 4.498700 4.193568 3.316418 1.079882 0.000000 11 H 5.452007 4.699329 4.441739 1.081071 1.772382 12 H 4.871279 4.664250 4.257145 1.077149 1.753005 13 O 2.794434 2.713891 3.373438 3.293027 3.884359 14 H 3.595981 2.948593 3.543229 2.353026 3.173111 15 H 3.235002 3.968370 3.505521 3.111087 3.263769 11 12 13 14 15 11 H 0.000000 12 H 1.760640 0.000000 13 O 4.048530 3.248227 0.000000 14 H 2.877727 2.501353 1.345719 0.000000 15 H 4.144554 2.664544 2.276610 2.831357 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 0.551797 0.085887 0.058786 2 8 0 0.279141 1.209441 -0.741472 3 7 0 -0.828270 -0.674406 0.332598 4 1 0 -0.763497 -1.670475 0.188661 5 6 0 1.525783 -0.822185 -0.654325 6 1 0 2.474731 -0.307976 -0.723097 7 1 0 1.668584 -1.729632 -0.083303 8 1 0 1.180679 -1.052167 -1.653186 9 6 0 -2.054474 -0.097445 -0.267339 10 1 0 -1.975077 -0.080395 -1.344163 11 1 0 -2.911287 -0.683423 0.034679 12 1 0 -2.170950 0.913149 0.086757 13 8 0 0.760189 0.369900 1.376830 14 1 0 -0.417709 -0.279859 1.413273 15 1 0 0.259141 1.979346 -0.153395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7567829 2.7701364 2.7242630 ********************************************************************** 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 -- -20.45070 -20.35328 -15.53351 -11.31130 -11.21535 Alpha occ. eigenvalues -- -11.15597 -1.40029 -1.28851 -1.19899 -1.00559 Alpha occ. eigenvalues -- -0.94054 -0.79618 -0.73185 -0.66522 -0.64298 Alpha occ. eigenvalues -- -0.63232 -0.59488 -0.56720 -0.56624 -0.55326 Alpha occ. eigenvalues -- -0.50539 -0.47786 -0.43809 -0.37922 -0.37152 Alpha virt. eigenvalues -- 0.23664 0.28165 0.28702 0.30926 0.31793 Alpha virt. eigenvalues -- 0.32555 0.35101 0.36224 0.36536 0.37994 Alpha virt. eigenvalues -- 0.43820 0.47280 0.53072 0.57558 0.89343 Alpha virt. eigenvalues -- 0.93149 0.94317 0.96382 0.99511 1.00489 Alpha virt. eigenvalues -- 1.08426 1.10379 1.17608 1.18903 1.27362 Alpha virt. eigenvalues -- 1.29208 1.30786 1.34623 1.35639 1.38145 Alpha virt. eigenvalues -- 1.39226 1.41628 1.60162 1.71274 1.82101 Alpha virt. eigenvalues -- 1.84534 1.93447 1.97988 2.02440 2.08216 Alpha virt. eigenvalues -- 2.10999 2.14154 2.20936 2.40664 2.99598 Alpha virt. eigenvalues -- 3.39818 3.94221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704703 0.207932 0.089913 -0.018426 0.165796 -0.041630 2 O 0.207932 8.382041 -0.047350 0.000983 -0.074868 0.001333 3 N 0.089913 -0.047350 7.603221 0.309322 -0.070235 0.002493 4 H -0.018426 0.000983 0.309322 0.379920 0.001191 0.000026 5 C 0.165796 -0.074868 -0.070235 0.001191 5.559558 0.369167 6 H -0.041630 0.001333 0.002493 0.000026 0.369167 0.465968 7 H -0.041203 0.002026 0.001145 0.000896 0.353932 -0.019187 8 H -0.033881 0.002364 -0.000360 0.000100 0.342860 -0.020633 9 C -0.036049 0.008640 0.156655 -0.031855 0.001117 -0.000068 10 H -0.004199 0.002024 -0.033930 -0.000780 0.000421 -0.000012 11 H 0.002317 0.000311 -0.029007 -0.003014 -0.000075 0.000001 12 H 0.001420 0.001952 -0.033890 0.002917 0.000172 0.000000 13 O 0.345102 -0.044856 -0.157644 0.003282 -0.059529 0.000200 14 H -0.103563 0.004884 0.092942 -0.002339 0.013064 -0.000324 15 H -0.042791 0.262668 0.003106 -0.000108 0.006494 0.000032 7 8 9 10 11 12 1 C -0.041203 -0.033881 -0.036049 -0.004199 0.002317 0.001420 2 O 0.002026 0.002364 0.008640 0.002024 0.000311 0.001952 3 N 0.001145 -0.000360 0.156655 -0.033930 -0.029007 -0.033890 4 H 0.000896 0.000100 -0.031855 -0.000780 -0.003014 0.002917 5 C 0.353932 0.342860 0.001117 0.000421 -0.000075 0.000172 6 H -0.019187 -0.020633 -0.000068 -0.000012 0.000001 0.000000 7 H 0.520361 -0.023146 0.000043 -0.000008 -0.000004 -0.000005 8 H -0.023146 0.524547 0.000197 0.000210 0.000006 -0.000015 9 C 0.000043 0.000197 5.146229 0.375022 0.366732 0.377855 10 H -0.000008 0.000210 0.375022 0.476896 -0.027072 -0.027336 11 H -0.000004 0.000006 0.366732 -0.027072 0.504630 -0.027225 12 H -0.000005 -0.000015 0.377855 -0.027336 -0.027225 0.470715 13 O 0.002256 0.001533 0.002209 -0.000077 -0.000081 0.001124 14 H 0.000312 -0.000542 -0.005004 0.000995 -0.001593 -0.000743 15 H -0.000173 -0.000266 -0.000632 -0.000047 -0.000010 0.000361 13 14 15 1 C 0.345102 -0.103563 -0.042791 2 O -0.044856 0.004884 0.262668 3 N -0.157644 0.092942 0.003106 4 H 0.003282 -0.002339 -0.000108 5 C -0.059529 0.013064 0.006494 6 H 0.000200 -0.000324 0.000032 7 H 0.002256 0.000312 -0.000173 8 H 0.001533 -0.000542 -0.000266 9 C 0.002209 -0.005004 -0.000632 10 H -0.000077 0.000995 -0.000047 11 H -0.000081 -0.001593 -0.000010 12 H 0.001124 -0.000743 0.000361 13 O 8.514019 0.161564 0.006721 14 H 0.161564 0.391414 0.000553 15 H 0.006721 0.000553 0.369569 Mulliken charges: 1 1 C 0.804560 2 O -0.710084 3 N -0.886381 4 H 0.357888 5 C -0.609066 6 H 0.242635 7 H 0.202756 8 H 0.207027 9 C -0.361090 10 H 0.237892 11 H 0.214085 12 H 0.232699 13 O -0.775824 14 H 0.448381 15 H 0.394524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.804560 2 O -0.315560 3 N -0.080113 5 C 0.043352 9 C 0.323585 13 O -0.775824 APT charges: 1 1 C 1.198246 2 O -0.768375 3 N -0.826187 4 H 0.179831 5 C -0.075737 6 H 0.023983 7 H -0.000293 8 H -0.003869 9 C 0.304438 10 H 0.002132 11 H -0.015836 12 H 0.018351 13 O -0.912029 14 H 0.573115 15 H 0.302229 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.198246 2 O -0.466147 3 N -0.073240 5 C -0.055916 9 C 0.309085 13 O -0.912029 Electronic spatial extent (au): = 591.1401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1694 Y= -1.9830 Z= -1.5486 Tot= 4.0467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8423 YY= -32.3572 ZZ= -44.4008 XY= -0.3091 XZ= -3.2546 YZ= 0.3997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3578 YY= 4.8429 ZZ= -7.2007 XY= -0.3091 XZ= -3.2546 YZ= 0.3997 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9727 YYY= 9.8295 ZZZ= -3.7912 XYY= -2.0180 XXY= 0.5570 XXZ= -4.1786 XZZ= -7.3320 YZZ= -4.3355 YYZ= 3.8011 XYZ= -1.2310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.3624 YYYY= -127.8757 ZZZZ= -170.0083 XXXY= 7.6573 XXXZ= -1.1141 YYYX= 9.0947 YYYZ= -2.6905 ZZZX= -4.7231 ZZZY= -3.4984 XXYY= -93.1284 XXZZ= -101.3873 YYZZ= -60.1550 XXYZ= -2.7333 YYXZ= 0.9867 ZZXY= -1.9286 N-N= 2.736932577427D+02 E-N=-1.302555085979D+03 KE= 3.204090484742D+02 Exact polarizability: 44.378 1.524 39.797 -0.041 0.790 37.319 Approx polarizability: 33.622 2.555 34.607 1.282 0.623 35.277 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies ----1781.9039 -0.1306 -0.0235 0.0001 0.0003 0.0007 Low frequencies --- 0.1104 105.1555 188.8549 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 35.1071554 14.9177381 8.4442321 Diagonal vibrational hyperpolarizability: 73.5554206 -2.6475727 5.8770266 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -1781.9039 105.1555 188.8549 Red. masses -- 1.0983 2.1471 1.1525 Frc consts -- 2.0547 0.0140 0.0242 IR Inten -- 1069.0935 0.3462 0.3214 Raman Activ -- 10.8517 0.1611 0.1922 Depolar (P) -- 0.4467 0.7009 0.5189 Depolar (U) -- 0.6175 0.8242 0.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 0.00 0.01 0.03 0.00 0.00 -0.02 2 8 0.00 0.00 0.00 0.00 0.04 0.08 0.02 0.01 0.00 3 7 -0.01 0.00 0.02 -0.02 0.10 0.10 0.00 -0.02 -0.05 4 1 0.00 -0.01 0.04 0.03 0.06 0.33 -0.01 -0.02 -0.10 5 6 0.00 0.00 0.00 -0.09 -0.02 -0.07 0.04 0.02 0.02 6 1 -0.01 0.00 0.00 -0.08 -0.05 -0.16 0.05 0.02 0.12 7 1 0.00 0.00 0.00 -0.07 -0.03 -0.10 -0.01 -0.01 -0.01 8 1 0.00 0.00 -0.01 -0.20 0.01 -0.04 0.12 0.07 -0.02 9 6 -0.01 0.00 0.00 0.01 -0.12 -0.16 -0.03 0.00 0.05 10 1 0.04 -0.02 0.01 0.05 -0.53 -0.17 -0.34 -0.45 0.02 11 1 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.07 0.31 0.53 12 1 0.01 0.00 0.00 0.00 0.02 -0.56 0.30 0.17 -0.33 13 8 0.03 0.02 -0.02 0.10 -0.02 0.02 -0.04 -0.02 -0.01 14 1 -0.75 -0.48 -0.44 -0.03 0.21 0.06 -0.01 -0.06 -0.04 15 1 0.01 -0.01 0.01 0.09 0.03 0.10 0.06 0.01 0.00 4 5 6 A A A Frequencies -- 258.4094 286.4011 342.1277 Red. masses -- 1.0654 3.3251 3.1315 Frc consts -- 0.0419 0.1607 0.2160 IR Inten -- 0.4702 1.8296 5.3294 Raman Activ -- 0.0897 0.3182 1.3691 Depolar (P) -- 0.4148 0.4387 0.4959 Depolar (U) -- 0.5863 0.6099 0.6630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.09 -0.03 -0.01 -0.02 -0.06 2 8 0.02 0.00 -0.02 0.25 0.15 0.01 -0.06 0.00 -0.02 3 7 -0.01 0.02 0.02 0.00 0.02 -0.08 -0.11 0.13 0.01 4 1 0.01 0.01 0.05 0.12 0.03 -0.14 -0.13 0.10 0.19 5 6 0.00 0.00 0.00 -0.08 -0.07 0.02 0.18 0.05 0.11 6 1 0.15 -0.22 0.50 -0.06 -0.15 -0.22 0.08 0.25 0.22 7 1 -0.41 -0.25 -0.30 -0.06 0.05 0.21 0.29 0.18 0.30 8 1 0.25 0.46 -0.19 -0.22 -0.28 0.12 0.42 -0.19 0.09 9 6 -0.03 -0.04 0.01 -0.16 -0.18 0.08 -0.19 0.00 -0.01 10 1 0.00 0.02 0.02 -0.28 -0.05 0.07 -0.17 0.04 -0.01 11 1 0.00 -0.11 -0.04 -0.01 -0.40 0.09 -0.10 -0.16 -0.05 12 1 -0.12 -0.06 0.06 -0.37 -0.24 0.22 -0.36 -0.03 0.02 13 8 0.02 0.01 -0.01 -0.04 0.02 -0.01 0.15 -0.15 -0.07 14 1 0.00 0.04 0.01 0.02 -0.04 -0.07 -0.02 0.14 -0.03 15 1 0.01 0.01 -0.02 0.10 0.09 0.07 0.10 0.01 -0.02 7 8 9 A A A Frequencies -- 379.8673 475.6213 501.2777 Red. masses -- 3.0191 1.1557 3.0898 Frc consts -- 0.2567 0.1540 0.4574 IR Inten -- 10.4623 62.7682 27.5838 Raman Activ -- 1.2696 4.3034 3.2682 Depolar (P) -- 0.4306 0.7492 0.5703 Depolar (U) -- 0.6020 0.8566 0.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.07 0.03 0.06 -0.01 0.04 -0.09 -0.09 2 8 0.19 -0.13 -0.09 0.01 0.01 -0.03 0.04 0.04 0.18 3 7 -0.10 0.02 0.10 0.00 0.00 0.00 -0.09 -0.08 0.06 4 1 -0.14 -0.01 0.22 0.01 0.01 -0.06 -0.22 -0.11 0.26 5 6 0.06 0.15 -0.14 -0.03 -0.01 0.03 0.13 -0.09 -0.07 6 1 -0.08 0.39 -0.24 0.03 -0.11 0.03 0.10 -0.03 -0.01 7 1 0.36 0.06 -0.36 -0.13 0.02 0.11 0.14 -0.08 -0.04 8 1 -0.08 0.30 -0.12 -0.02 -0.05 0.04 0.22 -0.14 -0.09 9 6 -0.08 0.00 0.02 0.01 0.01 -0.01 -0.03 0.02 -0.01 10 1 -0.01 -0.01 0.02 0.00 -0.03 -0.01 0.04 0.05 0.00 11 1 -0.10 0.01 -0.04 -0.01 0.06 0.02 -0.11 0.10 -0.08 12 1 -0.12 0.01 0.00 0.03 0.03 -0.05 0.03 0.03 0.00 13 8 -0.08 -0.02 0.08 0.04 -0.05 0.01 -0.06 0.16 -0.15 14 1 -0.09 0.10 0.07 0.06 -0.05 0.00 -0.01 0.17 -0.04 15 1 -0.33 -0.07 -0.18 -0.96 -0.06 0.03 -0.37 -0.26 0.58 10 11 12 A A A Frequencies -- 578.1195 713.6946 728.5170 Red. masses -- 3.7956 4.1029 3.0307 Frc consts -- 0.7474 1.2313 0.9477 IR Inten -- 1.9191 64.9502 170.0100 Raman Activ -- 2.3650 6.1977 18.6874 Depolar (P) -- 0.7142 0.1733 0.3338 Depolar (U) -- 0.8333 0.2955 0.5006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 -0.08 0.14 0.12 -0.04 -0.16 -0.12 -0.06 2 8 0.12 0.13 -0.08 -0.10 0.18 -0.12 0.03 0.03 -0.01 3 7 -0.10 -0.18 0.19 -0.05 0.00 0.14 0.13 0.21 0.00 4 1 -0.06 -0.16 0.05 -0.07 -0.03 0.34 0.17 0.16 0.36 5 6 -0.10 0.11 0.09 0.19 -0.14 -0.12 -0.02 -0.02 -0.02 6 1 -0.16 0.24 0.26 0.34 -0.43 -0.23 -0.13 0.20 0.17 7 1 -0.08 0.20 0.22 -0.05 -0.10 0.01 0.11 0.02 0.02 8 1 0.15 -0.02 0.04 0.08 -0.22 -0.07 0.22 -0.10 -0.08 9 6 0.11 -0.02 0.01 0.04 -0.01 0.04 0.16 -0.03 0.08 10 1 0.41 -0.03 0.03 0.18 -0.02 0.05 0.05 -0.06 0.08 11 1 -0.13 0.21 -0.23 -0.05 0.05 -0.07 0.31 -0.20 0.19 12 1 0.29 0.02 -0.05 0.06 0.01 -0.01 -0.03 -0.04 0.06 13 8 0.02 -0.09 -0.13 -0.17 -0.12 0.10 -0.13 -0.08 -0.04 14 1 0.09 -0.19 0.10 -0.07 0.09 0.01 -0.37 0.12 -0.09 15 1 0.20 0.11 -0.04 0.14 0.27 -0.24 -0.23 -0.16 0.24 13 14 15 A A A Frequencies -- 901.2769 984.2140 1080.3155 Red. masses -- 1.9135 2.0728 1.8487 Frc consts -- 0.9158 1.1830 1.2712 IR Inten -- 118.1720 98.9871 59.0500 Raman Activ -- 7.8321 3.6841 4.7681 Depolar (P) -- 0.3199 0.3866 0.7390 Depolar (U) -- 0.4848 0.5576 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 -0.03 -0.05 -0.10 0.02 0.05 -0.08 0.09 2 8 0.00 -0.07 0.05 0.00 0.11 -0.09 -0.03 0.09 -0.06 3 7 -0.01 -0.01 -0.06 0.02 -0.10 -0.08 0.01 0.01 0.02 4 1 -0.14 -0.11 0.63 -0.01 -0.20 0.66 -0.11 0.02 -0.14 5 6 -0.05 0.12 0.07 -0.02 -0.03 0.01 0.03 -0.03 0.14 6 1 0.08 -0.15 -0.09 -0.10 0.12 0.05 -0.05 0.06 -0.25 7 1 -0.27 0.12 0.12 0.11 -0.07 -0.08 0.25 -0.31 -0.37 8 1 -0.27 0.12 0.15 0.01 0.04 -0.01 -0.46 0.45 0.20 9 6 0.05 -0.02 0.02 -0.04 0.00 -0.05 0.00 0.02 0.01 10 1 -0.13 0.12 0.00 -0.26 0.24 -0.06 0.02 -0.08 0.01 11 1 0.03 0.04 0.07 -0.08 0.13 0.07 0.09 -0.10 0.02 12 1 0.12 -0.05 0.14 0.24 -0.06 0.21 -0.15 0.03 -0.07 13 8 -0.05 -0.06 -0.09 0.09 0.04 0.12 -0.02 -0.03 -0.11 14 1 -0.08 0.36 -0.14 -0.18 0.27 -0.08 0.05 -0.03 0.07 15 1 0.10 0.01 -0.06 -0.08 -0.02 0.10 -0.03 -0.05 0.15 16 17 18 A A A Frequencies -- 1122.5444 1159.8907 1235.5081 Red. masses -- 4.2094 1.5525 1.9231 Frc consts -- 3.1252 1.2306 1.7296 IR Inten -- 59.2886 65.0446 165.7661 Raman Activ -- 2.6589 3.6821 1.2328 Depolar (P) -- 0.6166 0.7403 0.7241 Depolar (U) -- 0.7628 0.8508 0.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.05 -0.07 0.08 0.08 0.20 0.03 -0.08 2 8 0.01 -0.01 -0.03 0.01 -0.02 0.06 -0.03 0.00 -0.01 3 7 0.32 -0.06 0.16 0.03 0.02 0.02 0.02 0.02 0.00 4 1 0.40 -0.07 0.19 0.53 0.05 0.07 0.12 0.04 -0.04 5 6 -0.01 0.09 0.00 0.04 -0.07 0.01 -0.14 -0.08 0.03 6 1 0.14 -0.22 -0.04 -0.02 0.04 -0.05 -0.40 0.47 0.29 7 1 -0.31 0.15 0.17 0.19 -0.15 -0.15 0.38 -0.03 -0.05 8 1 -0.09 -0.08 0.06 0.00 0.07 -0.01 0.26 0.13 -0.14 9 6 -0.27 0.14 -0.10 -0.04 -0.05 -0.04 -0.04 -0.03 0.03 10 1 -0.03 0.03 -0.08 -0.09 0.25 -0.03 0.16 0.02 0.04 11 1 -0.20 0.06 -0.10 -0.24 0.26 -0.02 -0.22 0.15 -0.16 12 1 -0.17 0.16 -0.13 0.38 -0.07 0.18 0.11 0.02 -0.06 13 8 -0.08 -0.04 -0.02 -0.01 -0.03 -0.09 -0.04 -0.01 0.03 14 1 0.01 -0.19 0.08 -0.03 0.09 0.06 0.11 0.05 -0.07 15 1 0.07 -0.22 0.27 -0.10 0.25 -0.33 0.05 -0.09 0.12 19 20 21 A A A Frequencies -- 1244.2005 1295.0263 1366.9718 Red. masses -- 1.4408 1.4702 2.8032 Frc consts -- 1.3141 1.4528 3.0861 IR Inten -- 32.3726 45.3854 88.5132 Raman Activ -- 5.6190 2.9894 0.5689 Depolar (P) -- 0.5738 0.5339 0.7468 Depolar (U) -- 0.7292 0.6961 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.07 -0.07 0.03 -0.01 0.11 -0.21 0.25 2 8 0.00 0.02 0.04 0.01 -0.01 0.04 -0.01 0.07 -0.03 3 7 0.05 -0.07 0.03 0.06 -0.02 -0.10 0.01 0.04 -0.05 4 1 -0.27 -0.11 0.14 -0.19 -0.10 0.34 -0.06 0.06 -0.22 5 6 -0.05 -0.05 -0.03 0.02 -0.02 0.01 -0.04 0.06 -0.10 6 1 -0.15 0.18 0.18 -0.01 0.02 -0.06 0.08 -0.11 0.30 7 1 0.15 0.02 0.03 0.05 -0.08 -0.09 -0.19 0.28 0.31 8 1 0.22 -0.07 -0.11 -0.05 0.04 0.02 0.13 -0.31 -0.05 9 6 0.02 0.09 -0.05 -0.05 0.02 0.11 -0.04 -0.06 0.05 10 1 -0.29 -0.09 -0.08 0.52 -0.26 0.14 0.26 0.04 0.08 11 1 0.33 -0.25 0.20 -0.19 0.01 -0.33 -0.23 0.12 -0.16 12 1 -0.34 0.02 0.00 -0.16 0.17 -0.34 0.20 0.02 -0.09 13 8 -0.02 -0.01 -0.05 0.01 0.00 0.00 -0.02 0.01 -0.08 14 1 0.03 0.01 0.04 0.03 -0.02 -0.07 -0.04 0.24 0.12 15 1 -0.08 0.32 -0.39 -0.07 0.19 -0.24 -0.08 0.18 -0.17 22 23 24 A A A Frequencies -- 1497.2143 1538.1811 1574.1863 Red. masses -- 1.2919 1.6873 1.2550 Frc consts -- 1.7062 2.3521 1.8324 IR Inten -- 62.0169 196.7255 25.9776 Raman Activ -- 5.4581 1.9282 2.3917 Depolar (P) -- 0.7192 0.4631 0.7491 Depolar (U) -- 0.8366 0.6330 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.03 0.14 0.16 0.01 -0.03 -0.02 2 8 0.00 0.00 -0.02 0.00 -0.03 -0.06 0.00 0.01 0.01 3 7 -0.07 -0.07 -0.03 0.01 0.01 -0.04 0.00 0.00 0.01 4 1 0.75 -0.02 0.01 -0.20 -0.05 0.31 -0.04 0.01 -0.06 5 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 -0.09 0.09 0.07 6 1 0.04 -0.07 0.03 0.07 -0.14 0.07 0.17 -0.43 -0.29 7 1 0.07 0.03 0.02 0.20 0.01 -0.04 0.33 -0.17 -0.41 8 1 0.04 -0.02 -0.02 0.18 -0.13 -0.07 0.49 -0.31 -0.05 9 6 0.03 0.08 0.04 0.02 -0.02 0.00 -0.01 0.00 0.00 10 1 -0.01 -0.21 0.04 -0.09 0.06 -0.01 0.06 0.00 0.00 11 1 0.11 -0.12 -0.10 -0.07 0.07 -0.05 0.02 -0.02 0.04 12 1 -0.30 0.11 -0.13 -0.03 0.00 -0.04 0.05 -0.01 0.03 13 8 0.01 -0.01 -0.01 -0.01 -0.02 -0.05 0.00 0.00 0.01 14 1 -0.13 0.36 -0.06 0.29 -0.31 0.15 -0.04 0.06 -0.02 15 1 0.04 -0.13 0.16 0.14 -0.41 0.50 -0.03 0.07 -0.09 25 26 27 A A A Frequencies -- 1613.7499 1623.5574 1649.2869 Red. masses -- 1.1770 1.1925 1.0686 Frc consts -- 1.8059 1.8520 1.7127 IR Inten -- 54.2561 43.9875 8.2748 Raman Activ -- 4.0643 6.7563 15.4829 Depolar (P) -- 0.5396 0.7496 0.7457 Depolar (U) -- 0.7010 0.8569 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.07 0.03 -0.01 -0.05 -0.02 2 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 3 7 -0.06 0.02 -0.03 0.03 -0.03 0.00 -0.01 0.01 0.00 4 1 0.25 0.00 0.27 -0.24 -0.01 -0.22 0.05 0.00 0.08 5 6 0.00 0.01 -0.01 0.00 -0.04 0.00 -0.04 -0.03 0.00 6 1 0.02 -0.01 0.14 -0.02 0.00 -0.19 0.14 -0.34 -0.17 7 1 0.04 0.01 -0.02 0.00 0.08 0.17 0.33 0.30 0.42 8 1 -0.10 -0.06 0.05 0.15 0.24 -0.12 0.11 0.57 -0.18 9 6 -0.06 0.05 -0.04 -0.07 0.01 -0.02 0.02 0.00 0.00 10 1 0.38 -0.24 0.00 0.42 -0.02 0.03 -0.11 -0.03 -0.01 11 1 0.27 -0.28 0.23 0.19 -0.20 0.27 -0.04 0.03 -0.09 12 1 0.33 -0.03 0.27 0.29 0.00 0.11 -0.03 -0.01 0.00 13 8 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 14 1 0.27 -0.39 0.02 -0.22 0.46 -0.01 0.06 -0.18 0.02 15 1 -0.01 0.04 -0.05 0.03 -0.13 0.15 -0.02 0.06 -0.07 28 29 30 A A A Frequencies -- 1664.1038 1674.9947 1680.5006 Red. masses -- 1.0621 1.0450 1.0438 Frc consts -- 1.7329 1.7274 1.7368 IR Inten -- 4.1139 11.6995 10.5395 Raman Activ -- 16.0589 24.9719 21.0865 Depolar (P) -- 0.7467 0.7379 0.7465 Depolar (U) -- 0.8550 0.8492 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 0.01 -0.02 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.01 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.01 4 1 -0.09 0.00 -0.09 0.16 -0.02 0.10 0.00 0.00 -0.01 5 6 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.19 -0.27 0.55 -0.04 0.05 -0.13 0.00 0.00 -0.01 7 1 0.50 0.07 -0.05 -0.11 0.00 0.03 -0.01 0.01 0.01 8 1 -0.42 -0.07 0.14 0.10 0.04 -0.04 0.01 0.01 -0.01 9 6 -0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.03 0.00 -0.05 10 1 0.11 0.16 0.01 0.27 0.57 0.02 0.29 -0.28 -0.01 11 1 0.03 0.03 0.16 0.10 0.09 0.48 -0.21 0.49 0.29 12 1 -0.04 0.02 -0.10 -0.25 0.10 -0.41 -0.47 -0.22 0.44 13 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 0.14 -0.04 0.08 -0.13 0.00 0.00 0.03 -0.01 15 1 0.00 0.00 -0.01 0.00 0.02 -0.03 0.02 0.00 0.00 31 32 33 A A A Frequencies -- 2343.4507 3222.4728 3231.8582 Red. masses -- 1.0601 1.0337 1.0337 Frc consts -- 3.4301 6.3246 6.3615 IR Inten -- 132.1498 9.0250 24.1953 Raman Activ -- 17.5831 95.4126 103.5134 Depolar (P) -- 0.0965 0.0138 0.0470 Depolar (U) -- 0.1760 0.0273 0.0897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 6 1 0.01 -0.01 -0.01 -0.44 -0.25 0.03 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 -0.07 0.50 -0.33 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.20 0.12 0.56 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 10 1 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.56 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.56 0.40 -0.21 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.37 -0.13 13 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.44 0.12 -0.89 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3292.1250 3293.9770 3299.5806 Red. masses -- 1.1033 1.1006 1.1038 Frc consts -- 7.0453 7.0361 7.0802 IR Inten -- 20.6640 13.2763 18.5129 Raman Activ -- 51.2924 73.1239 65.6205 Depolar (P) -- 0.7480 0.6972 0.7492 Depolar (U) -- 0.8559 0.8216 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.01 -0.05 0.08 -0.07 -0.05 -0.02 0.00 0.00 0.00 6 1 0.16 0.07 0.01 0.74 0.40 -0.06 0.00 0.00 0.00 7 1 -0.10 0.64 -0.40 -0.04 0.16 -0.11 0.00 -0.02 0.01 8 1 -0.20 -0.14 -0.56 0.15 0.09 0.46 0.01 0.01 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.07 10 1 0.00 0.00 0.03 0.00 0.00 -0.01 -0.06 0.01 0.73 11 1 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.51 -0.36 0.18 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.14 -0.07 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3328.0069 3685.5631 3867.3542 Red. masses -- 1.1023 1.0757 1.0650 Frc consts -- 7.1931 8.6091 9.3845 IR Inten -- 13.9217 18.2696 58.5488 Raman Activ -- 45.6058 61.7608 77.6018 Depolar (P) -- 0.7059 0.2948 0.3086 Depolar (U) -- 0.8276 0.4554 0.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 3 7 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 4 1 0.01 0.02 0.01 -0.07 0.98 0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.02 -0.36 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.16 -0.09 0.07 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.85 -0.30 -0.01 0.02 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.81 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 91.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 379.40374 651.49905 662.46953 X 0.99903 -0.00532 -0.04382 Y 0.03414 -0.53603 0.84351 Z 0.02798 0.84418 0.53532 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22829 0.13295 0.13074 Rotational constants (GHZ): 4.75678 2.77014 2.72426 1 imaginary frequencies ignored. Zero-point vibrational energy 353066.8 (Joules/Mol) 84.38499 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 151.30 271.72 371.79 412.07 492.24 (Kelvin) 546.54 684.31 721.23 831.78 1026.85 1048.17 1296.73 1416.06 1554.33 1615.09 1668.82 1777.62 1790.12 1863.25 1966.77 2154.15 2213.10 2264.90 2321.82 2335.93 2372.95 2394.27 2409.94 2417.86 3371.70 4636.41 4649.92 4736.63 4739.29 4747.35 4788.25 5302.70 5564.25 Zero-point correction= 0.134476 (Hartree/Particle) Thermal correction to Energy= 0.141310 Thermal correction to Enthalpy= 0.142255 Thermal correction to Gibbs Free Energy= 0.104211 Sum of electronic and zero-point Energies= -321.021524 Sum of electronic and thermal Energies= -321.014690 Sum of electronic and thermal Enthalpies= -321.013746 Sum of electronic and thermal Free Energies= -321.051789 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.674 24.302 80.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.596 Vibrational 86.896 18.340 14.034 Vibration 1 0.605 1.945 3.356 Vibration 2 0.633 1.855 2.239 Vibration 3 0.667 1.749 1.672 Vibration 4 0.684 1.699 1.495 Vibration 5 0.721 1.591 1.202 Vibration 6 0.750 1.513 1.040 Vibration 7 0.832 1.304 0.722 Vibration 8 0.857 1.247 0.655 Vibration 9 0.935 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.116460D-47 -47.933822 -110.371704 Total V=0 0.833162D+14 13.920729 32.053664 Vib (Bot) 0.235381D-60 -60.628230 -139.601657 Vib (Bot) 1 0.194967D+01 0.289960 0.667658 Vib (Bot) 2 0.106020D+01 0.025387 0.058455 Vib (Bot) 3 0.752230D+00 -0.123649 -0.284713 Vib (Bot) 4 0.669015D+00 -0.174564 -0.401948 Vib (Bot) 5 0.542005D+00 -0.265997 -0.612481 Vib (Bot) 6 0.476015D+00 -0.322380 -0.742307 Vib (Bot) 7 0.352956D+00 -0.452280 -1.041412 Vib (Bot) 8 0.327496D+00 -0.484793 -1.116278 Vib (Bot) 9 0.264079D+00 -0.578267 -1.331508 Vib (V=0) 0.168392D+02 1.226322 2.823710 Vib (V=0) 1 0.251276D+01 0.400151 0.921381 Vib (V=0) 2 0.167219D+01 0.223284 0.514131 Vib (V=0) 3 0.140324D+01 0.147133 0.338787 Vib (V=0) 4 0.133521D+01 0.125551 0.289091 Vib (V=0) 5 0.123741D+01 0.092513 0.213018 Vib (V=0) 6 0.119035D+01 0.075676 0.174252 Vib (V=0) 7 0.111203D+01 0.046116 0.106185 Vib (V=0) 8 0.109771D+01 0.040487 0.093224 Vib (V=0) 9 0.106545D+01 0.027534 0.063400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341563D+08 7.533470 17.346457 Rotational 0.144856D+06 5.160937 11.883497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000007 0.000000024 -0.000000024 2 8 -0.000000013 -0.000000009 -0.000000004 3 7 -0.000000008 -0.000000008 -0.000000041 4 1 -0.000000004 -0.000000004 -0.000000008 5 6 -0.000000004 0.000000003 0.000000001 6 1 -0.000000003 0.000000000 -0.000000002 7 1 0.000000001 0.000000000 -0.000000001 8 1 0.000000002 0.000000000 -0.000000001 9 6 -0.000000003 0.000000003 -0.000000004 10 1 0.000000005 0.000000003 -0.000000003 11 1 0.000000002 -0.000000001 0.000000006 12 1 -0.000000003 -0.000000007 -0.000000001 13 8 0.000000063 0.000000025 0.000000032 14 1 -0.000000065 -0.000000031 0.000000049 15 1 0.000000023 0.000000001 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000065 RMS 0.000000020 1\1\GINC-ODYSSEY\Freq\RHF\3-21G\C3H9N1O2\VVV900\02-Mar-2015\0\\# opt=( calcall,tight,ts,maxcycles=250) rhf/3-21g\\Title Card Required\\0,1\C, -0.5607375405,-0.0895492576,0.083844454\O,-0.2755461727,-1.3206918666, -0.5326635615\N,0.8082859171,0.7259457537,0.2192989747\H,0.7251213133, 1.6857760507,-0.0788213432\C,-1.5562613756,0.6794853114,-0.7523907308\ H,-2.496748154,0.1460301197,-0.728871406\H,-1.7098391151,1.6631808605, -0.3296917687\H,-1.2236685374,0.7546795411,-1.7787627485\C,2.039120696 9,0.0810233055,-0.2959714051\H,1.950889149,-0.1066425391,-1.3557549785 \H,2.888232684,0.7206282852,-0.0994315225\H,2.1760133909,-0.8592404831 ,0.2113897739\O,-0.7530001228,-0.1656814927,1.4323880465\H,0.413782275 ,0.5001172025,1.3530782476\H,-0.237277408,-1.987965791,0.1689549682\\V ersion=ES64L-G09RevD.01\State=1-A\HF=-321.1560003\RMSD=9.441e-09\RMSF= 1.967e-08\ZeroPoint=0.134476\Thermal=0.1413103\Dipole=1.2280911,0.6939 775,-0.7382266\DipoleDeriv=1.408905,0.004732,0.0671399,0.2338582,1.334 2982,-0.0402121,0.2602171,0.1815217,0.8515362,-0.7504187,0.0984176,0.0 17203,-0.0677398,-1.0760527,-0.1456971,-0.0934532,-0.2728762,-0.478654 9,-1.2077509,-0.2449581,0.0819087,-0.2480253,-0.5324898,-0.0250788,0.3 506654,0.0412205,-0.7383192,0.1688754,0.0266187,0.0369475,0.0402311,0. 1314449,0.0446639,0.0469004,0.0725759,0.2391719,-0.1683215,0.0574252,- 0.0972636,0.0046569,-0.0334492,0.0704345,-0.1211697,0.0720201,-0.02544 13,-0.0668007,-0.0709538,-0.0063945,-0.071539,0.0504316,0.0031922,-0.0 148447,0.0062454,0.0883188,0.0774515,-0.0081311,-0.0096022,0.0389731,- 0.1040887,-0.0530701,0.0081687,-0.0765101,0.0257589,0.039583,-0.004410 3,0.0785151,0.0163617,0.0637419,0.0201374,0.0257608,0.020284,-0.114931 9,0.4672193,-0.0106174,-0.0519546,-0.1720613,0.2139139,0.0660188,-0.03 94575,0.0504278,0.2321794,0.0172509,0.006974,-0.0252268,0.0519499,0.08 0521,-0.0194849,0.0292365,-0.025154,-0.0913751,-0.1134739,-0.0674551,- 0.0056464,-0.0849808,-0.0068211,-0.038475,-0.0080389,-0.042866,0.07278 8,0.0667673,-0.0040443,0.0223251,0.0615338,-0.0389946,0.0586503,-0.007 877,0.0849256,0.0272802,-1.0765648,-0.0879892,0.1060727,-0.2060413,-0. 7937293,0.1407507,-0.0201438,-0.0812906,-0.8657919,0.7942972,0.2536033 ,-0.1918726,0.3553406,0.3610363,-0.1149763,-0.4046229,-0.1297147,0.564 0129,0.3429809,0.0507885,-0.0221512,0.0474822,0.3502376,0.0331466,-0.0 113414,0.0991905,0.2134679\Polar=44.3247026,1.5742648,39.5378588,-0.25 64726,-1.157002,37.631055\PolarDeriv=-4.2109282,-1.7941425,-1.2610285, 1.2665871,-0.0488147,0.9514063,-4.059627,-0.3421169,0.8249172,0.211265 5,0.4786317,-0.5139499,-1.7151573,-2.4964683,2.7465858,-0.5005079,-0.8 253366,-0.0894676,0.7194872,-0.5913007,0.0649793,-1.7294488,0.1439668, -0.0492061,-0.029713,-0.0713119,-0.8323392,0.0775631,-3.1252519,-0.296 4495,0.1039021,0.8238454,-6.2864196,0.1294295,-0.3707406,-3.8958738,3. 1735594,3.3486517,1.5199977,1.3975655,0.0294991,0.0005815,5.108208,1.4 841695,-2.7221319,-0.0998449,1.7940205,-0.2049422,1.7557646,-0.8268936 ,1.842215,0.3823345,0.2123988,0.0304029,-0.1573567,1.4043385,-0.180702 5,-0.8766771,0.022865,0.0379992,0.4846999,-0.0292501,7.7906916,-0.2799 885,-1.1470997,0.2981859,-1.1623934,-0.1350029,-1.3875009,-0.0375073,1 .8360105,-0.5307193,2.5939382,3.0294868,0.2573316,-0.9067893,1.13703,- 2.5758275,4.2465446,0.9498785,-2.9971758,1.4622573,-2.2090021,-0.01993 61,-1.8131947,1.7981128,-3.0298169,-2.0529868,-0.0519619,3.2072326,-8. 6480803,-2.3175286,-0.7468465,-0.444914,-0.3310518,-0.0118905,-2.20906 9,-2.6695043,-1.8304583,-0.4933796,0.3353425,-0.3956839,-0.0130366,-0. 4251076,0.4808417,-1.9295884,-0.9163554,-0.7307075,-1.6409368,1.964826 8,-0.7163578,1.0290138,-0.3099972,0.4780432,0.379229,-1.7668227,6.8404 738,-0.4011088,1.4741654,0.6423258,0.7543508,-0.4786268,1.213453,-0.14 99078,2.2235435,1.160235,0.7678396,-0.3502842,0.0639835,-2.1783849,-0. 0729911,0.7057268,-0.8375098,0.164331,0.984323,-0.1301705,-1.9334575,0 .6064363,-0.2293025,-0.0469484,-0.1666276,0.3135872,0.8320064,-8.08771 33,-0.3682427,-3.016013,-0.8729276,-1.7379129,-0.070237,0.7102201,-4.4 92397,-2.315885,1.9249591,0.0281566,-1.8484589,1.3752124,-3.3738534,0. 0735046,-2.3816227,-0.2500774,1.4464372,4.0333075,0.5347104,0.1143536, 0.1072831,-2.4230829,0.1825767,0.2749345,0.4158549,0.6603416,-1.096156 9,0.3794641,-1.8834417,-0.6372734,-1.0253734,0.1930502,-0.1627019,1.14 65131,-1.0465943,-7.4081097,8.2915796,2.9523547,0.8533224,0.6842651,0. 0691815,0.1830761,2.4074724,3.1188115,2.9164997,0.0437544,0.832019,0.1 871175,0.7325346,0.0449664,0.639207,2.3785348,1.1001478,0.1215106,1.19 45054,-1.8752802,0.7509482,1.516072,-0.274679,-0.216464,-0.4849103,1.7 944647,-5.317491,-0.3063462,1.6720043,-0.8327294,1.1470078,-0.3167877, 1.1855263,0.6753207,-2.2803981,1.5311929,-1.1138136,-0.3635177,0.82998 95,2.7504059,-0.0636454,-2.6881425,0.9521726,-1.1295247,-0.92456,0.006 1067,2.3974261,-1.1562818,1.5873491,1.3616222,-0.1037423,-0.3933231,-0 .1462834,6.2163373,-1.3022531,-0.7436381,-0.7315496,0.8775956,-0.23331 68,2.1737461,-1.7078066,-0.0290101,0.724277,-0.4510157,1.0849531,1.402 5745,3.2773459,0.9577474,1.092762,0.1403573,0.4888932,2.4336322,0.1659 914,-1.762307,0.0615773,0.7757049,-0.1803863,0.0257968,-0.1731487,0.18 14289,-6.2858284,-0.0467134,2.078149,-0.4546062,-0.0259436,-0.5270136, 4.3178412,0.1478216,-2.501767,2.0087402\HyperPolar=32.6535305,4.026070 5,9.4216845,28.5240874,-12.5583659,2.1938587,18.634653,5.1717276,-0.23 86817,-58.4947529\PG=C01 [X(C3H9N1O2)]\NImag=1\\0.43090796,-0.12129616 ,0.56632409,0.10246167,0.00473366,0.62836325,-0.09193964,0.02284470,0. 01154747,0.08113120,0.05175126,-0.22031740,-0.07046235,-0.05829615,0.5 6878448,0.01151405,0.00363929,-0.12864848,-0.01180967,-0.15152980,0.46 711995,-0.07286679,0.03588548,-0.01719348,0.01110879,-0.01646105,-0.00 851130,0.49466330,0.02028210,-0.07581387,0.00045522,-0.02360485,-0.043 66555,-0.01260500,-0.05741170,0.72825672,0.02756730,0.02582080,-0.1082 9198,-0.01107266,-0.01704227,0.01137638,-0.10082510,-0.11602869,0.3828 6979,0.01582389,-0.02220375,0.00969515,-0.00303149,-0.00443829,-0.0015 4844,-0.07053388,0.02201435,-0.00516182,0.07434661,0.01112372,-0.01192 251,0.00627626,-0.00245324,-0.00112119,-0.00056085,0.03342667,-0.42397 060,0.10916452,-0.03612724,0.44322443,0.00360159,-0.00979804,0.0020031 2,-0.00265214,-0.00392550,-0.00108985,-0.00870621,0.13197872,-0.094839 69,0.00403308,-0.12279879,0.08220119,-0.13897026,0.04221531,-0.0369347 8,-0.00124091,0.00602110,-0.00764649,-0.03470640,0.00983627,-0.0226935 9,0.00079267,0.00213003,0.00095163,0.59295690,0.04002359,-0.11423766,0 .03419880,0.03037730,-0.04070009,0.01390451,-0.02171387,0.00563778,-0. 01243427,-0.00039963,0.00227841,0.00099793,0.04099909,0.63421217,-0.04 587952,0.03590931,-0.12112228,0.00882291,-0.01556312,0.01018316,0.0000 0743,0.00027861,0.00751715,-0.00100667,-0.00067373,0.00044810,-0.05113 073,0.04231978,0.62294963,-0.02766306,-0.01740600,0.00164117,0.0045110 8,-0.00009108,0.00025460,-0.00378244,0.00241778,-0.00467019,0.00033848 ,0.00056902,0.00037470,-0.27528513,-0.12188295,0.00455778,0.30241859,0 .02075896,0.00902313,-0.00029138,-0.00159255,0.00155915,0.00009662,0.0 0429030,-0.00044556,0.00315302,0.00052652,-0.00002719,-0.00018160,-0.1 2786858,-0.12998344,0.00385803,0.13780151,0.13817220,-0.02200088,-0.01 229909,0.00006972,0.00195990,-0.00107693,-0.00027693,-0.00473943,0.001 53969,-0.00221730,0.00025470,0.00045230,-0.00005648,0.00753581,0.00609 730,-0.05733265,-0.00438979,-0.00632146,0.05733992,-0.00490473,0.02613 316,0.01370510,-0.00183567,0.00547464,-0.00357254,0.00087752,-0.000842 04,0.00050660,-0.00178603,-0.00017724,-0.00008044,-0.06402714,0.033713 62,0.01264166,0.00695730,-0.03186770,-0.01381571,0.06769484,-0.0028763 9,-0.01944673,-0.01240512,0.00377513,-0.00288194,0.00285506,-0.0004642 6,0.00128742,0.00070145,0.00084902,0.00065651,-0.00020504,0.03794650,- 0.29443652,-0.09956305,0.00317195,-0.01704319,-0.00702977,-0.04136659, 0.32265864,-0.00248713,0.02205140,0.00761998,-0.00357055,0.00442859,-0 .00093608,0.00115557,-0.00013532,0.00006030,0.00015812,-0.00002645,0.0 0029848,0.01518812,-0.10660174,-0.10575641,-0.00021326,0.00145450,-0.0 0028594,-0.01425008,0.11478471,0.10823836,0.00882229,0.00064250,-0.030 08667,0.00020577,-0.00160962,0.00150486,0.00122788,-0.00032483,0.00231 804,-0.00022912,-0.00045884,-0.00040315,-0.08874583,-0.00451982,0.0884 1405,-0.00911017,-0.00139780,0.03357595,-0.00314264,-0.00077221,0.0038 4167,0.09269718,-0.01022356,-0.00204306,0.02007058,-0.00012124,0.00080 380,-0.00129970,0.00014788,0.00036582,-0.00193702,-0.00000089,-0.00001 466,-0.00033239,-0.00298002,-0.06194382,0.01666604,-0.00506599,-0.0017 9616,0.01898172,0.01077566,0.00600279,-0.03462458,0.00463205,0.0591248 9,0.01149293,-0.00181651,-0.02226463,-0.00025098,-0.00080989,0.0029289 4,-0.00093000,-0.00073056,0.00388968,-0.00038898,-0.00053877,-0.000853 16,0.08273020,0.02055777,-0.31593582,0.00032732,-0.00002897,0.00070449 ,0.00324753,0.00129455,-0.01140042,-0.09326791,-0.02130603,0.34647013, -0.02265592,0.00888286,0.00620264,-0.00478718,0.00753537,0.00197067,-0 .17258886,0.04354304,0.01548933,-0.00353395,-0.00249619,0.00371446,0.0 0017998,-0.00123821,-0.00011412,0.00001532,0.00013930,-0.00029694,0.00 012937,0.00005879,0.00024568,0.00000104,-0.00000572,-0.00036660,0.5565 8678,-0.00255206,0.02415450,0.00563446,0.00243904,-0.00455511,-0.00013 498,0.02685980,-0.13770540,-0.01303880,0.03794061,-0.01073110,-0.01717 052,-0.00325882,-0.00278171,-0.00009660,-0.00087785,0.00069687,-0.0006 6880,0.00010223,0.00020107,0.00016198,0.00003605,0.00017420,-0.0002350 0,0.06303845,0.65576392,-0.00023498,0.01312677,0.00065218,-0.00086180, -0.00071747,-0.00277649,0.04161128,-0.02446412,-0.11827279,-0.01306076 ,0.00703137,0.00541908,-0.00386368,-0.00233866,0.00085127,-0.00063866, 0.00029501,-0.00092717,0.00032145,-0.00025857,-0.00013396,-0.00007126, 0.00016713,-0.00018794,0.05005662,-0.03147433,0.65210414,0.00076984,0. 00056601,0.00387114,-0.00002715,-0.00036275,-0.00102392,-0.00735231,0. 01003934,0.04776774,0.00081062,-0.00047668,-0.00027356,0.00018999,0.00 003849,-0.00004120,0.00006822,-0.00001769,-0.00006382,0.00012207,-0.00 007101,-0.00002686,-0.00020369,0.00017864,-0.00039010,-0.06191982,-0.0 0659299,-0.03742308,0.07023457,-0.00048624,0.00075900,-0.00047006,0.00 042704,0.00005448,-0.00009217,0.00381430,-0.00361224,-0.02311014,-0.00 039345,-0.00022293,-0.00083883,-0.00008810,-0.00013207,-0.00011502,-0. 00003163,-0.00001346,0.00005690,0.00001873,-0.00005144,-0.00001282,0.0 0009126,0.00003054,0.00018628,-0.00517093,-0.06870287,-0.04369715,-0.0 0044299,0.06915811,-0.00115652,-0.00302401,-0.00211006,-0.00271555,0.0 0092283,0.00176876,0.00692740,-0.00375515,-0.01110902,0.00034782,-0.00 046426,-0.00005105,0.00059851,0.00029494,0.00008762,0.00008588,-0.0000 7143,0.00004590,-0.00008630,0.00005854,0.00000739,0.00012979,-0.000077 72,0.00007778,-0.02881584,-0.04393410,-0.34020294,0.02924005,0.0540732 5,0.36976075,0.00392423,0.00852497,0.00119577,0.00125820,-0.00050510,- 0.00036879,-0.03713220,-0.01911220,-0.00391208,0.00056302,-0.00012063, -0.00095367,-0.00125784,-0.00104613,0.00004365,-0.00030433,0.00022836, -0.00029421,0.00008593,0.00001649,0.00006425,0.00004048,0.00003099,-0. 00008823,-0.22707908,-0.13120154,-0.04219819,-0.00112014,-0.00182741,- 0.00130728,0.25684882,0.00040131,-0.00549152,-0.00116015,-0.00329244,0 .00071996,0.00018891,0.02560678,0.01369022,0.00421109,-0.00055808,0.00 132840,0.00042732,0.00063989,0.00075360,-0.00009881,0.00020999,-0.0001 2812,0.00017043,-0.00004877,0.00002669,-0.00004977,0.00000969,-0.00003 840,0.00006922,-0.13778686,-0.16839492,-0.03153231,-0.00330008,-0.0032 6483,-0.00006458,0.14438254,0.17831018,-0.00066577,-0.00383891,-0.0002 2918,-0.00095801,-0.00007856,0.00071738,0.01752299,0.00956137,0.002685 55,-0.00095505,0.00045878,0.00073723,0.00062716,0.00053001,-0.00018530 ,0.00014866,-0.00012019,0.00013107,-0.00007414,0.00001550,0.00001516,0 .00003769,-0.00006684,0.00005675,-0.04522255,-0.03323233,-0.07461424,- 0.03090135,-0.02399889,-0.00378226,0.04353995,0.03820398,0.07137386,-0 .00080776,0.00409655,-0.00060319,0.00045871,-0.00231880,0.00004706,-0. 01056993,0.03724840,-0.01232005,-0.00615785,0.00135293,0.00185925,-0.0 0029349,-0.00048871,-0.00001951,-0.00012815,-0.00003251,-0.00011071,0. 00017744,-0.00018847,0.00003831,0.00005593,0.00000965,0.00005332,-0.06 148239,0.02022960,-0.01252529,-0.00000789,0.00322934,-0.00300299,0.005 89483,-0.02749311,0.01652233,0.07151204,-0.00028729,-0.00226061,0.0001 9125,-0.00340642,0.00044148,-0.00073522,0.00563906,-0.01614188,0.00423 850,0.00243076,0.00082783,-0.00129840,0.00029448,0.00017054,-0.0001250 3,0.00008843,-0.00001229,0.00008011,-0.00003753,0.00005819,0.00002919, -0.00002303,-0.00001989,-0.00001685,0.02997803,-0.28299474,0.12440858, -0.00189421,0.00737748,-0.00335365,0.00260647,-0.01886007,0.01132457,- 0.03526124,0.31111816,-0.00050413,0.00191413,0.00130868,0.00303994,-0. 00101736,-0.00015125,0.00404709,-0.01953979,0.00906383,0.00367413,-0.0 0150333,-0.00056842,0.00004299,-0.00016597,-0.00027736,-0.00002490,0.0 0004538,0.00006280,-0.00001910,-0.00001582,0.00005206,0.00003570,0.000 02111,0.00001977,-0.01815154,0.12965551,-0.13206912,-0.00397039,0.0350 0935,-0.01774900,0.00162498,-0.00830853,0.00414551,0.01194621,-0.13533 621,0.13590792,-0.13274061,-0.01193585,0.04615586,0.01984514,0.0052335 8,0.00928005,-0.06625277,-0.05941880,0.12591209,-0.00683733,-0.0024762 6,0.01119933,0.01739257,0.00410413,-0.02606232,0.00457182,-0.00167987, 0.00346332,0.00071518,-0.00125396,0.00105677,-0.00392973,0.00402279,-0 .00494010,0.00728669,-0.00480960,0.00658289,-0.00388653,0.00190183,0.0 0186609,-0.00071382,-0.00022191,0.00002249,0.00049657,0.00047639,-0.00 143995,0.14781100,-0.01731804,-0.12009476,0.03593081,0.01506618,0.0023 9806,-0.06163560,-0.05826500,0.00596365,0.07205491,0.00155319,0.000238 88,0.00092738,-0.00102982,0.00634446,0.01670158,0.00223503,-0.00043834 ,0.00091005,-0.00322482,0.00369649,-0.00227763,0.00321741,0.00008788,0 .00224587,0.00239735,-0.00705215,0.00800232,-0.00355777,0.00134988,0.0 0140693,-0.00125933,0.00061627,0.00040445,-0.00106125,0.00071355,-0.00 051527,0.03401526,0.10679066,0.00485103,0.00392550,-0.26523279,0.01462 480,-0.01651613,-0.04643825,0.05485675,0.02509983,-0.01009200,0.004769 48,0.00418362,-0.00112467,0.00732851,0.00247431,-0.03554131,0.00098094 ,-0.00131128,0.00132213,0.00118932,0.00025643,0.00146076,-0.00527768,0 .00317183,-0.00201148,0.00645138,0.00663017,0.00140440,-0.00169812,0.0 0040899,0.00046061,0.00276426,-0.00127079,-0.00112845,-0.00076769,-0.0 0023702,-0.00044145,-0.11831027,-0.04646353,0.40692956,0.02918719,0.00 277433,-0.10403940,-0.00984464,-0.00126977,0.01171131,-0.02799878,0.01 989662,-0.05875332,0.00000206,-0.00362873,-0.01242160,-0.00672909,-0.0 0298539,0.00729841,-0.00209433,0.00070092,-0.00099079,0.00000628,0.000 52519,-0.00050159,0.00214852,-0.00111605,0.00267788,-0.01168898,0.0008 8025,0.01112878,0.00229951,-0.00111706,-0.00217502,-0.00086085,0.00063 410,0.00055829,0.00239594,-0.00059526,0.00044968,0.02144890,0.03192246 ,0.02952150,-0.00054529,0.00344370,0.02201587,-0.06174788,-0.00256672, -0.00168124,0.00638844,0.01644138,-0.05309763,-0.03293610,-0.00118381, -0.00049226,0.02262114,-0.00446896,-0.00204616,0.00457256,-0.00128669, 0.00036814,-0.00093896,0.00051131,-0.00039269,0.00019191,0.00090610,-0 .00104569,0.00128219,-0.00862842,0.00212345,-0.01880693,0.00594108,-0. 00263454,-0.00196846,-0.00081690,0.00046776,0.00094417,0.00138610,-0.0 0078538,-0.00016834,0.03360500,-0.01365111,0.01578208,-0.04328811,0.05 358510,-0.09044768,-0.05276340,-0.01012659,0.00654593,0.00532632,-0.00 672157,0.01429887,0.01070530,-0.06876024,-0.00045051,-0.00085240,0.007 95034,0.00562320,0.00244208,-0.00499251,0.00168447,-0.00072693,0.00142 068,-0.00027544,0.00004937,0.00024948,-0.00084508,0.00089678,-0.001542 48,0.00865949,-0.00241867,0.00916098,-0.00506712,0.00242708,0.00282061 ,-0.00017970,-0.00068494,-0.00004060,-0.00093454,0.00088784,0.00011178 ,-0.05512556,-0.03386874,-0.04938749,0.11813292,0.06669221,0.11751996, 0.00311337,0.02027588,-0.00761844,-0.00581223,0.00933665,-0.00180143,- 0.00409311,-0.00456348,-0.00015230,-0.00056769,-0.00018733,-0.00024327 ,-0.00025602,0.00501848,0.00246817,-0.00051321,0.00001084,-0.00008739, -0.00106973,0.00064981,-0.00069905,0.00016210,-0.00028419,0.00009372,0 .00153699,-0.00223319,0.00117669,0.00002270,0.00007529,0.00006396,-0.0 0014723,0.00081694,-0.00020271,-0.00154401,-0.00000865,-0.00075072,-0. 00520707,-0.00469085,-0.00128420,0.00227356,0.00000494,-0.00161925,0.0 1210157,0.00725508,-0.05064848,0.03904589,0.02040421,-0.25983888,0.201 52049,0.00220422,-0.00074888,-0.00281699,-0.00000930,-0.00005201,-0.00 040336,-0.00038838,-0.00313548,-0.00407056,0.00014849,0.00006826,0.000 04651,0.00083533,-0.00033528,0.00062602,-0.00042892,0.00031176,-0.0001 5332,-0.00024687,-0.00019600,0.00025837,-0.00004740,-0.00009510,-0.000 04314,0.00009943,0.00026478,-0.00010711,-0.00070851,0.00036764,-0.0000 7487,-0.00156273,0.01303656,0.00386598,-0.00333349,-0.00273363,0.00188 811,-0.02422116,0.30373474,0.00188804,-0.02758090,0.01800906,-0.012649 59,0.26806160,-0.30705567,0.00047814,-0.00236009,-0.00387965,-0.000360 24,-0.00014828,-0.00047422,0.00164314,-0.00227679,-0.00089327,-0.00011 874,0.00015068,-0.00000023,0.00056208,-0.00053823,0.00051083,0.0000940 1,-0.00033092,0.00004841,0.00017729,0.00032202,-0.00040739,0.00000057, 0.00017323,-0.00002508,0.00006928,-0.00010106,0.00011753,-0.00018250,- 0.00005767,0.00058427,0.00033933,0.00617646,-0.00017955,-0.00259706,-0 .00190804,0.00233766,0.01065623,-0.23958203,0.29130732\\0.,-0.00000002 ,0.00000002,0.00000001,0.,0.,0.,0.,0.00000004,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-0.00000006,- 0.00000002,-0.00000003,0.00000006,0.00000003,-0.00000005,-0.00000002,0 .,0.\\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 23.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 2 15:47:09 2015.