Entering Gaussian System, Link 0=g09 Input=/home/vvv900/Amber/Tutorials/Reaction-1/preopt-freq.com Output=/home/vvv900/Amber/Tutorials/Reaction-1/preopt-freq.log Initial command: /home/vvv900/gaussian/g09d01/g09/l1.exe "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10511.inp" -scrdir="/home/vvv900/Amber/Tutorials/Reaction-1/" 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= 10514. 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 26-Feb-2015 ****************************************** ---------------------------------------- # opt=(tight,modredundant) freq hf/3-21g ---------------------------------------- 1/7=10,18=120,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02108 -0.29985 0.00067 H -1.35982 -0.68001 -0.9644 H -1.54991 -0.8643 0.74554 C -0.12183 0.66335 -0.00183 H -0.31304 1.71619 -0.0013 C 1.12325 -0.21854 0.00055 H 1.71358 -0.19828 0.90366 H 0.07918 -0.80218 0.00372 H 1.71816 -0.20066 -0.89963 The following ModRedundant input section has been read: B 1 8 F B 6 8 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 estimate D2E/DX2 ! ! R2 R(1,3) 1.0738 estimate D2E/DX2 ! ! R3 R(1,4) 1.3177 estimate D2E/DX2 ! ! R4 R(1,8) 1.2095 Frozen ! ! R5 R(4,5) 1.0701 estimate D2E/DX2 ! ! R6 R(4,6) 1.5258 estimate D2E/DX2 ! ! R7 R(6,7) 1.0791 estimate D2E/DX2 ! ! R8 R(6,8) 1.1961 Frozen ! ! R9 R(6,9) 1.0791 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.1102 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.7001 estimate D2E/DX2 ! ! A3 A(2,1,8) 98.044 estimate D2E/DX2 ! ! A4 A(3,1,4) 136.1877 estimate D2E/DX2 ! ! A5 A(3,1,8) 103.1755 estimate D2E/DX2 ! ! A6 A(4,1,8) 71.5064 estimate D2E/DX2 ! ! A7 A(1,4,5) 126.6729 estimate D2E/DX2 ! ! A8 A(1,4,6) 97.7234 estimate D2E/DX2 ! ! A9 A(5,4,6) 135.6033 estimate D2E/DX2 ! ! A10 A(4,6,7) 115.9041 estimate D2E/DX2 ! ! A11 A(4,6,8) 64.5159 estimate D2E/DX2 ! ! A12 A(4,6,9) 116.0393 estimate D2E/DX2 ! ! A13 A(7,6,8) 118.9761 estimate D2E/DX2 ! ! A14 A(7,6,9) 113.3415 estimate D2E/DX2 ! ! A15 A(8,6,9) 119.4385 estimate D2E/DX2 ! ! A16 A(1,8,6) 126.2541 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 90.8174 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -89.4035 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -89.7791 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 90.0 estimate D2E/DX2 ! ! D5 D(8,1,4,5) -179.6954 estimate D2E/DX2 ! ! D6 D(8,1,4,6) 0.0837 estimate D2E/DX2 ! ! D7 D(2,1,8,6) 116.4686 estimate D2E/DX2 ! ! D8 D(3,1,8,6) -134.8138 estimate D2E/DX2 ! ! D9 D(4,1,8,6) -0.1313 estimate D2E/DX2 ! ! D10 D(1,4,6,7) -111.5039 estimate D2E/DX2 ! ! D11 D(1,4,6,8) -0.089 estimate D2E/DX2 ! ! D12 D(1,4,6,9) 111.8178 estimate D2E/DX2 ! ! D13 D(5,4,6,7) 68.2429 estimate D2E/DX2 ! ! D14 D(5,4,6,8) 179.6578 estimate D2E/DX2 ! ! D15 D(5,4,6,9) -68.4355 estimate D2E/DX2 ! ! D16 D(4,6,8,1) 0.1191 estimate D2E/DX2 ! ! D17 D(7,6,8,1) 106.9326 estimate D2E/DX2 ! ! D18 D(9,6,8,1) -106.7036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 53 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021078 -0.299850 0.000668 2 1 0 -1.359821 -0.680010 -0.964403 3 1 0 -1.549911 -0.864298 0.745540 4 6 0 -0.121828 0.663349 -0.001827 5 1 0 -0.313039 1.716193 -0.001298 6 6 0 1.123250 -0.218538 0.000550 7 1 0 1.713579 -0.198283 0.903655 8 1 0 0.079182 -0.802183 0.003716 9 1 0 1.718163 -0.200658 -0.899629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091160 0.000000 3 H 1.073825 1.730318 0.000000 4 C 1.317729 2.064895 2.220739 0.000000 5 H 2.136762 2.786595 2.957457 1.070067 0.000000 6 C 2.145869 2.703651 2.849176 1.525762 2.409588 7 H 2.881675 3.628703 3.334508 2.220591 2.931099 8 H 1.209512 1.738651 1.791118 1.479263 2.548741 9 H 2.885102 3.115760 3.718509 2.222189 2.933786 6 7 8 9 6 C 0.000000 7 H 1.079119 0.000000 8 H 1.196131 1.961081 0.000000 9 H 1.079149 1.803291 1.965737 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.042422 -0.237193 -0.017109 2 1 0 1.408610 -0.596278 0.946008 3 1 0 1.595300 -0.773911 -0.765013 4 6 0 0.092428 0.675967 -0.009423 5 1 0 0.226394 1.737607 -0.013396 6 6 0 -1.103101 -0.271967 -0.000491 7 1 0 -1.700555 -0.285724 -0.899021 8 1 0 -0.029043 -0.798300 -0.010679 9 1 0 -1.691203 -0.284236 0.904245 --------------------------------------------------------------------- Rotational constants (GHZ): 33.8047125 12.2338720 10.1093671 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.3774324372 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 6.52D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141295. 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -116.060295574 A.U. after 22 cycles NFock= 22 Conv=0.58D-08 -V/T= 1.9934 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.30195 -11.10046 -11.06629 -1.16030 -0.88554 Alpha occ. eigenvalues -- -0.81758 -0.67148 -0.58383 -0.56532 -0.51100 Alpha occ. eigenvalues -- -0.43586 -0.21922 Alpha virt. eigenvalues -- 0.02466 0.28201 0.31620 0.34789 0.37530 Alpha virt. eigenvalues -- 0.38007 0.39637 0.45557 0.59049 0.88737 Alpha virt. eigenvalues -- 0.93089 0.98395 1.00988 1.02509 1.05039 Alpha virt. eigenvalues -- 1.11883 1.15948 1.21175 1.31673 1.34494 Alpha virt. eigenvalues -- 1.36055 1.39434 1.41498 1.42903 1.82706 Alpha virt. eigenvalues -- 2.06288 2.30557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.769169 0.316916 0.361373 0.157419 -0.035869 -0.785636 2 H 0.316916 0.427300 -0.000750 -0.033683 -0.001686 0.023539 3 H 0.361373 -0.000750 0.361561 -0.020270 -0.000929 0.007394 4 C 0.157419 -0.033683 -0.020270 5.558395 0.334638 0.279981 5 H -0.035869 -0.001686 -0.000929 0.334638 0.458802 -0.023732 6 C -0.785636 0.023539 0.007394 0.279981 -0.023732 6.342424 7 H 0.022924 0.000006 -0.000628 -0.041762 0.000506 0.337507 8 H 0.128861 -0.016738 -0.012975 -0.195314 0.013205 0.226655 9 H 0.017881 -0.001634 0.000069 -0.038794 0.000256 0.346055 7 8 9 1 C 0.022924 0.128861 0.017881 2 H 0.000006 -0.016738 -0.001634 3 H -0.000628 -0.012975 0.000069 4 C -0.041762 -0.195314 -0.038794 5 H 0.000506 0.013205 0.000256 6 C 0.337507 0.226655 0.346055 7 H 0.483511 -0.003516 -0.009319 8 H -0.003516 0.427779 -0.003667 9 H -0.009319 -0.003667 0.474494 Mulliken charges: 1 1 C -0.953038 2 H 0.286731 3 H 0.305156 4 C -0.000611 5 H 0.254809 6 C -0.754186 7 H 0.210771 8 H 0.435709 9 H 0.214659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.361151 4 C 0.254198 6 C 0.106953 Electronic spatial extent (au): = 173.9547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0675 Y= 1.7509 Z= 0.1233 Tot= 1.7565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9626 YY= -20.1625 ZZ= -18.8053 XY= -1.5117 XZ= 0.0222 YZ= -0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9858 YY= 0.8143 ZZ= 2.1715 XY= -1.5117 XZ= 0.0222 YZ= -0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7059 YYY= 5.9639 ZZZ= 0.4369 XYY= 2.8926 XXY= -4.0231 XXZ= -0.2274 XZZ= 0.3486 YZZ= -0.2968 YYZ= -0.2514 XYZ= 0.2891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.4839 YYYY= -55.4514 ZZZZ= -30.5406 XXXY= -4.7535 XXXZ= -1.3545 YYYX= -1.6605 YYYZ= 0.0830 ZZZX= 0.3558 ZZZY= -0.2177 XXYY= -34.4191 XXZZ= -25.3070 YYZZ= -14.5383 XXYZ= 0.7249 YYXZ= -0.3462 ZZXY= -1.7319 N-N= 7.437743243721D+01 E-N=-4.190712689889D+02 KE= 1.168334696337D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.178352611 -0.075651515 -0.020136505 2 1 -0.011675503 0.022040687 -0.004292766 3 1 -0.002015444 0.019351287 0.011275800 4 6 0.061879001 0.083386093 0.011878154 5 1 0.008406582 0.010886289 -0.004477236 6 6 0.073282494 0.037215871 0.004530830 7 1 0.008216640 0.012759801 0.002505494 8 1 0.035640215 -0.117798407 0.001889165 9 1 0.004618626 0.007809894 -0.003172936 ------------------------------------------------------------------- Cartesian Forces: Max 0.178352611 RMS 0.051808836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119538276 RMS 0.031379105 Search for a local minimum. Step number 1 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.01484 0.04026 0.04448 0.05278 Eigenvalues --- 0.05981 0.08771 0.11179 0.12133 0.12578 Eigenvalues --- 0.16000 0.19101 0.27778 0.34679 0.36097 Eigenvalues --- 0.36101 0.36751 0.37222 0.546221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.57167384D-02 EMin= 6.35356446D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05690293 RMS(Int)= 0.00532203 Iteration 2 RMS(Cart)= 0.00381374 RMS(Int)= 0.00323781 Iteration 3 RMS(Cart)= 0.00001565 RMS(Int)= 0.00323776 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00323776 Iteration 1 RMS(Cart)= 0.00010582 RMS(Int)= 0.00004752 Iteration 2 RMS(Cart)= 0.00002308 RMS(Int)= 0.00005125 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00005322 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00005379 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06199 -0.00026 0.00000 -0.00067 -0.00067 2.06132 R2 2.02923 -0.00136 0.00000 -0.00337 -0.00337 2.02587 R3 2.49015 0.11954 0.00000 0.15512 0.15483 2.64497 R4 2.28565 0.11408 0.00000 0.00000 0.00000 2.28565 R5 2.02213 0.00921 0.00000 0.02257 0.02257 2.04470 R6 2.88327 0.02206 0.00000 -0.03501 -0.03393 2.84934 R7 2.03924 0.00683 0.00000 0.01722 0.01722 2.05646 R8 2.26036 0.09413 0.00000 0.00000 0.00000 2.26036 R9 2.03930 0.00532 0.00000 0.01342 0.01342 2.05271 A1 1.85197 0.01319 0.00000 0.09729 0.08663 1.93861 A2 2.05425 -0.00206 0.00000 -0.02137 -0.02828 2.02597 A3 1.71119 0.01797 0.00000 0.12368 0.12346 1.83465 A4 2.37692 -0.01101 0.00000 -0.07420 -0.08004 2.29689 A5 1.80075 0.01240 0.00000 0.05113 0.05363 1.85439 A6 1.24802 -0.01668 0.00000 0.00363 0.00387 1.25189 A7 2.21086 -0.00290 0.00000 0.07966 0.07962 2.29048 A8 1.70559 0.02651 0.00000 -0.05354 -0.05382 1.65178 A9 2.36672 -0.02360 0.00000 -0.02602 -0.02597 2.34075 A10 2.02291 -0.00946 0.00000 -0.06537 -0.07110 1.95181 A11 1.12602 0.02608 0.00000 0.06124 0.06304 1.18905 A12 2.02527 -0.00785 0.00000 -0.05082 -0.05471 1.97056 A13 2.07653 0.00027 0.00000 0.06801 0.06889 2.14541 A14 1.97818 0.00050 0.00000 -0.02516 -0.03435 1.94383 A15 2.08459 -0.00251 0.00000 0.02361 0.02354 2.10814 A16 2.20355 -0.03592 0.00000 -0.01134 -0.01314 2.19041 D1 1.58506 -0.01345 0.00000 -0.17255 -0.17177 1.41329 D2 -1.56038 -0.01207 0.00000 -0.15094 -0.14929 -1.70968 D3 -1.56694 0.00432 0.00000 0.08701 0.08439 -1.48255 D4 1.57080 0.00571 0.00000 0.10862 0.10687 1.67766 D5 -3.13628 -0.00037 0.00000 -0.01753 -0.01814 3.12877 D6 0.00146 0.00101 0.00000 0.00407 0.00435 0.00581 D7 2.03276 -0.00891 0.00000 -0.06643 -0.06990 1.96286 D8 -2.35294 0.01310 0.00000 0.08411 0.08897 -2.26398 D9 -0.00229 -0.00144 0.00000 -0.00635 -0.00667 -0.00896 D10 -1.94611 -0.01315 0.00000 -0.12450 -0.12010 -2.06621 D11 -0.00155 -0.00106 0.00000 -0.00428 -0.00446 -0.00601 D12 1.95159 0.00726 0.00000 0.05967 0.05675 2.00834 D13 1.19106 -0.01146 0.00000 -0.09935 -0.09617 1.09489 D14 3.13562 0.00062 0.00000 0.02087 0.01948 -3.12809 D15 -1.19442 0.00894 0.00000 0.08482 0.08068 -1.11374 D16 0.00208 0.00136 0.00000 0.00586 0.00643 0.00851 D17 1.86633 0.00134 0.00000 -0.06780 -0.06783 1.79850 D18 -1.86233 -0.00172 0.00000 0.04698 0.04839 -1.81394 Item Value Threshold Converged? Maximum Force 0.090764 0.000015 NO RMS Force 0.017273 0.000010 NO Maximum Displacement 0.162189 0.000060 NO RMS Displacement 0.056697 0.000040 NO Predicted change in Energy=-2.162380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024342 -0.385677 -0.016547 2 1 0 -1.432542 -0.646074 -0.994001 3 1 0 -1.570534 -0.867501 0.770089 4 6 0 -0.094825 0.660581 0.003221 5 1 0 -0.229170 1.734189 -0.004722 6 6 0 1.109635 -0.246452 0.010231 7 1 0 1.711062 -0.113579 0.907380 8 1 0 0.085976 -0.865109 -0.000482 9 1 0 1.713237 -0.154657 -0.888198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090803 0.000000 3 H 1.072043 1.783280 0.000000 4 C 1.399660 2.119266 2.258503 0.000000 5 H 2.264126 2.844719 3.027933 1.082010 0.000000 6 C 2.138681 2.762398 2.854188 1.507807 2.390723 7 H 2.900020 3.712284 3.369885 2.162881 2.830313 8 H 1.209512 1.827828 1.826967 1.536370 2.618336 9 H 2.882270 3.185688 3.747161 2.174472 2.849774 6 7 8 9 6 C 0.000000 7 H 1.088231 0.000000 8 H 1.196131 2.007465 0.000000 9 H 1.086249 1.796049 1.985135 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.066165 -0.239232 -0.013256 2 1 0 1.519643 -0.450347 0.956094 3 1 0 1.646327 -0.660601 -0.810210 4 6 0 0.027254 0.698695 -0.015381 5 1 0 0.043118 1.780579 -0.011000 6 6 0 -1.070314 -0.334994 0.002334 7 1 0 -1.700242 -0.271585 -0.882774 8 1 0 0.015056 -0.837603 -0.006820 9 1 0 -1.662532 -0.307259 0.912525 --------------------------------------------------------------------- Rotational constants (GHZ): 32.0152115 12.2106145 9.9580101 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.4103078253 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 7.29D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 0.001208 -0.003499 -0.025199 Ang= 2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141267. 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -116.085938074 A.U. after 31 cycles NFock= 31 Conv=0.47D-08 -V/T= 1.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.121758998 -0.023559088 -0.010108917 2 1 -0.000381459 0.011634450 0.000407735 3 1 -0.014897282 0.025470602 0.009666674 4 6 0.014199754 0.033172118 0.006966321 5 1 0.002713537 -0.001894725 0.000906868 6 6 0.091060941 0.055268845 -0.008805887 7 1 0.004020472 0.002952401 0.001198761 8 1 0.015648880 -0.111680635 -0.000970456 9 1 0.009394154 0.008636033 0.000738901 ------------------------------------------------------------------- Cartesian Forces: Max 0.121758998 RMS 0.039570365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100213525 RMS 0.025955902 Search for a local minimum. Step number 2 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.56D-02 DEPred=-2.16D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D-01 1.3809D+00 Trust test= 1.19D+00 RLast= 4.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.01609 0.02922 0.04852 0.05232 Eigenvalues --- 0.06968 0.08762 0.10567 0.11340 0.12225 Eigenvalues --- 0.16172 0.19978 0.27489 0.34637 0.35776 Eigenvalues --- 0.36112 0.36752 0.37533 0.526011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.56699256D-02 EMin= 6.41326915D-03 Quartic linear search produced a step of 1.58248. Iteration 1 RMS(Cart)= 0.10530162 RMS(Int)= 0.08400306 Iteration 2 RMS(Cart)= 0.05056723 RMS(Int)= 0.04490409 Iteration 3 RMS(Cart)= 0.01570087 RMS(Int)= 0.04118572 Iteration 4 RMS(Cart)= 0.00057618 RMS(Int)= 0.04118108 Iteration 5 RMS(Cart)= 0.00006514 RMS(Int)= 0.04118103 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.04118103 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.04118103 Iteration 8 RMS(Cart)= 0.00000019 RMS(Int)= 0.04118103 Iteration 1 RMS(Cart)= 0.00081308 RMS(Int)= 0.00030875 Iteration 2 RMS(Cart)= 0.00007422 RMS(Int)= 0.00032032 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00032326 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00032385 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00032398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06132 -0.00300 -0.00107 -0.01598 -0.01704 2.04428 R2 2.02587 0.00324 -0.00533 0.01936 0.01403 2.03990 R3 2.64497 0.05474 0.24501 -0.02678 0.21147 2.85645 R4 2.28565 0.10021 0.00000 0.00000 0.00000 2.28565 R5 2.04470 -0.00222 0.03572 -0.02817 0.00754 2.05224 R6 2.84934 0.02418 -0.05369 -0.01336 -0.05784 2.79150 R7 2.05646 0.00357 0.02725 0.00624 0.03349 2.08994 R8 2.26036 0.09806 0.00000 0.00000 0.00000 2.26036 R9 2.05271 0.00534 0.02123 0.01841 0.03964 2.09235 A1 1.93861 0.00914 0.13709 0.09462 0.04135 1.97996 A2 2.02597 -0.00235 -0.04475 -0.03082 -0.13276 1.89322 A3 1.83465 0.00713 0.19538 0.05070 0.19940 2.03405 A4 2.29689 -0.01049 -0.12666 -0.13876 -0.31669 1.98020 A5 1.85439 0.01459 0.08487 0.22647 0.31051 2.16489 A6 1.25189 -0.00918 0.00613 -0.00364 0.01036 1.26226 A7 2.29048 -0.01854 0.12599 -0.01131 0.11398 2.40445 A8 1.65178 0.04237 -0.08517 0.01408 -0.07651 1.57527 A9 2.34075 -0.02385 -0.04110 -0.00338 -0.04089 2.29986 A10 1.95181 -0.00292 -0.11251 -0.02697 -0.15996 1.79185 A11 1.18905 0.00547 0.09975 -0.00766 0.10208 1.29113 A12 1.97056 -0.00153 -0.08657 -0.03239 -0.13454 1.83602 A13 2.14541 -0.00020 0.10901 0.00372 0.10530 2.25071 A14 1.94383 -0.00412 -0.05436 -0.06770 -0.18008 1.76375 A15 2.10814 0.00497 0.03725 0.11298 0.15087 2.25900 A16 2.19041 -0.03867 -0.02079 -0.00287 -0.03648 2.15393 D1 1.41329 -0.00507 -0.27183 -0.09100 -0.30984 1.10345 D2 -1.70968 -0.00365 -0.23625 -0.05951 -0.23914 -1.94882 D3 -1.48255 0.01409 0.13354 0.31166 0.36895 -1.11361 D4 1.67766 0.01550 0.16912 0.34315 0.43964 2.11731 D5 3.12877 -0.00039 -0.02870 -0.02654 -0.05605 3.07272 D6 0.00581 0.00102 0.00688 0.00495 0.01464 0.02045 D7 1.96286 -0.00663 -0.11062 -0.05330 -0.20814 1.75472 D8 -2.26398 0.01384 0.14079 0.18236 0.36986 -1.89412 D9 -0.00896 -0.00099 -0.01056 -0.00756 -0.02130 -0.03026 D10 -2.06621 -0.00283 -0.19006 -0.01391 -0.17600 -2.24221 D11 -0.00601 -0.00103 -0.00705 -0.00513 -0.01449 -0.02050 D12 2.00834 0.00639 0.08981 0.12634 0.19394 2.20228 D13 1.09489 -0.00148 -0.15219 0.01921 -0.11502 0.97987 D14 -3.12809 0.00032 0.03082 0.02798 0.04648 -3.08161 D15 -1.11374 0.00774 0.12768 0.15945 0.25491 -0.85882 D16 0.00851 0.00100 0.01018 0.00715 0.02218 0.03069 D17 1.79850 0.00062 -0.10734 -0.03115 -0.13582 1.66268 D18 -1.81394 0.00132 0.07658 0.07923 0.15664 -1.65730 Item Value Threshold Converged? Maximum Force 0.027412 0.000015 NO RMS Force 0.007530 0.000010 NO Maximum Displacement 0.402324 0.000060 NO RMS Displacement 0.136077 0.000040 NO Predicted change in Energy=-2.065706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000742 -0.598577 -0.039653 2 1 0 -1.501639 -0.585007 -0.998390 3 1 0 -1.678631 -0.659190 0.798227 4 6 0 -0.064444 0.586139 0.028375 5 1 0 -0.136543 1.669682 0.016902 6 6 0 1.099244 -0.323102 -0.006627 7 1 0 1.695992 0.013260 0.861636 8 1 0 0.130998 -1.025105 -0.027121 9 1 0 1.724261 0.037622 -0.846377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081784 0.000000 3 H 1.079468 1.806837 0.000000 4 C 1.511567 2.119282 2.179247 0.000000 5 H 2.427970 2.824523 2.900370 1.086000 0.000000 6 C 2.118235 2.795850 2.911587 1.477198 2.344976 7 H 2.908443 3.747327 3.441554 2.030184 2.610650 8 H 1.209512 1.950013 2.022338 1.624002 2.708393 9 H 2.912249 3.288952 3.843169 2.065315 2.621348 6 7 8 9 6 C 0.000000 7 H 1.105951 0.000000 8 H 1.196131 2.077811 0.000000 9 H 1.107225 1.708420 2.083040 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.093754 -0.291043 -0.005934 2 1 0 1.600602 -0.225668 0.947527 3 1 0 1.755460 -0.185112 -0.852205 4 6 0 -0.050048 0.697158 -0.009082 5 1 0 -0.183164 1.773195 0.052736 6 6 0 -1.020775 -0.416302 -0.005795 7 1 0 -1.686006 -0.160546 -0.851480 8 1 0 0.062592 -0.922826 -0.027689 9 1 0 -1.687067 -0.217923 0.855976 --------------------------------------------------------------------- Rotational constants (GHZ): 31.1598807 12.1878254 9.8202412 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.5997630731 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 8.28D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999406 -0.016689 0.001792 -0.030083 Ang= -3.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141253. 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) = -116.110656004 A.U. after 19 cycles NFock= 19 Conv=0.13D-08 -V/T= 1.9960 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.090600015 0.042003675 0.028822196 2 1 -0.000934833 -0.006560048 -0.006626662 3 1 -0.019221233 0.007098682 -0.003694208 4 6 -0.010532959 -0.006821525 -0.011503325 5 1 -0.003050998 -0.008294589 0.004594723 6 6 0.109244805 0.100751951 -0.022681184 7 1 0.002530579 -0.018947080 0.007915023 8 1 0.001658372 -0.107879893 0.000233923 9 1 0.010906281 -0.001351173 0.002939515 ------------------------------------------------------------------- Cartesian Forces: Max 0.109244805 RMS 0.041504967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101205924 RMS 0.024230890 Search for a local minimum. Step number 3 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.47D-02 DEPred=-2.07D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 8.4853D-01 3.4318D+00 Trust test= 1.20D+00 RLast= 1.14D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01829 0.03276 0.05401 0.06021 Eigenvalues --- 0.06787 0.08237 0.09496 0.10916 0.11699 Eigenvalues --- 0.15941 0.20408 0.27870 0.34817 0.35579 Eigenvalues --- 0.36113 0.36772 0.37537 0.525621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30813492D-02 EMin= 6.61808977D-03 Quartic linear search produced a step of -0.08097. Iteration 1 RMS(Cart)= 0.05697178 RMS(Int)= 0.00579301 Iteration 2 RMS(Cart)= 0.00466824 RMS(Int)= 0.00293707 Iteration 3 RMS(Cart)= 0.00002967 RMS(Int)= 0.00293693 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00293693 Iteration 1 RMS(Cart)= 0.00006885 RMS(Int)= 0.00002539 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04428 0.00622 0.00138 0.01398 0.01536 2.05963 R2 2.03990 0.00880 -0.00114 0.01883 0.01769 2.05759 R3 2.85645 0.01759 -0.01712 0.04633 0.02986 2.88631 R4 2.28565 0.08571 0.00000 0.00000 0.00000 2.28565 R5 2.05224 -0.00812 -0.00061 -0.01007 -0.01068 2.04156 R6 2.79150 0.03039 0.00468 0.00645 0.01031 2.80181 R7 2.08994 0.00182 -0.00271 0.01079 0.00808 2.09802 R8 2.26036 0.10121 0.00000 0.00000 0.00000 2.26036 R9 2.09235 0.00349 -0.00321 0.01345 0.01024 2.10259 A1 1.97996 -0.00660 -0.00335 -0.04853 -0.03954 1.94041 A2 1.89322 0.00240 0.01075 -0.01418 -0.00034 1.89287 A3 2.03405 -0.00322 -0.01615 -0.01267 -0.02501 2.00904 A4 1.98020 0.00379 0.02564 -0.05749 -0.02893 1.95127 A5 2.16489 0.01029 -0.02514 0.11981 0.09534 2.26023 A6 1.26226 -0.00533 -0.00084 -0.01668 -0.01779 1.24447 A7 2.40445 -0.02697 -0.00923 0.01004 0.00101 2.40546 A8 1.57527 0.04968 0.00619 -0.00505 0.00096 1.57623 A9 2.29986 -0.02259 0.00331 -0.00409 -0.00080 2.29907 A10 1.79185 0.01655 0.01295 0.11103 0.12765 1.91950 A11 1.29113 -0.01488 -0.00827 -0.00289 -0.01133 1.27980 A12 1.83602 0.01184 0.01089 0.04921 0.05847 1.89449 A13 2.25071 -0.00755 -0.00853 -0.08460 -0.09665 2.15406 A14 1.76375 -0.00083 0.01458 -0.01451 -0.00557 1.75818 A15 2.25900 0.00685 -0.01222 0.07618 0.06069 2.31969 A16 2.15393 -0.02943 0.00295 0.02567 0.02875 2.18268 D1 1.10345 0.00707 0.02509 0.00696 0.02842 1.13186 D2 -1.94882 0.00516 0.01936 -0.00353 0.01261 -1.93621 D3 -1.11361 0.01105 -0.02987 0.12522 0.09991 -1.01370 D4 2.11731 0.00915 -0.03560 0.11473 0.08410 2.20141 D5 3.07272 0.00190 0.00454 -0.00755 -0.00249 3.07023 D6 0.02045 -0.00001 -0.00119 -0.01804 -0.01830 0.00215 D7 1.75472 0.00270 0.01685 0.00535 0.02486 1.77958 D8 -1.89412 0.00161 -0.02995 0.12152 0.08891 -1.80520 D9 -0.03026 0.00163 0.00172 0.02611 0.02701 -0.00325 D10 -2.24221 0.01207 0.01425 0.12762 0.14237 -2.09984 D11 -0.02050 0.00010 0.00117 0.01817 0.01835 -0.00215 D12 2.20228 0.00364 -0.01570 0.09005 0.07285 2.27513 D13 0.97987 0.01112 0.00931 0.11699 0.12801 1.10788 D14 -3.08161 -0.00084 -0.00376 0.00754 0.00399 -3.07761 D15 -0.85882 0.00269 -0.02064 0.07942 0.05849 -0.80034 D16 0.03069 -0.00172 -0.00180 -0.02620 -0.02738 0.00331 D17 1.66268 0.00993 0.01100 0.13687 0.14320 1.80588 D18 -1.65730 -0.00408 -0.01268 -0.07366 -0.08601 -1.74331 Item Value Threshold Converged? Maximum Force 0.014752 0.000015 NO RMS Force 0.006958 0.000010 NO Maximum Displacement 0.237868 0.000060 NO RMS Displacement 0.057165 0.000040 NO Predicted change in Energy=-7.744761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003157 -0.616655 -0.018430 2 1 0 -1.515712 -0.639137 -0.980037 3 1 0 -1.714145 -0.608487 0.806180 4 6 0 -0.085403 0.603863 0.011831 5 1 0 -0.183094 1.679645 -0.005440 6 6 0 1.104468 -0.279755 -0.029230 7 1 0 1.732340 -0.112614 0.871015 8 1 0 0.145560 -0.994674 -0.040142 9 1 0 1.787640 0.083536 -0.828775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089911 0.000000 3 H 1.088830 1.797466 0.000000 4 C 1.527368 2.138840 2.180271 0.000000 5 H 2.438373 2.846482 2.870259 1.080346 0.000000 6 C 2.134409 2.810432 2.958133 1.482652 2.344702 7 H 2.920293 3.775375 3.482578 2.134414 2.765728 8 H 1.209513 1.941554 2.079400 1.615971 2.694661 9 H 2.989227 3.384860 3.926127 2.117935 2.666316 6 7 8 9 6 C 0.000000 7 H 1.110225 0.000000 8 H 1.196132 2.031282 0.000000 9 H 1.112645 1.711964 2.116815 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.097129 -0.317973 -0.007305 2 1 0 1.607538 -0.262368 0.954099 3 1 0 1.791482 -0.160003 -0.830998 4 6 0 -0.034022 0.708332 -0.014229 5 1 0 -0.140500 1.782726 0.024360 6 6 0 -1.036198 -0.384092 0.008383 7 1 0 -1.686911 -0.320558 -0.888911 8 1 0 0.040155 -0.905810 0.005979 9 1 0 -1.773218 -0.171590 0.814374 --------------------------------------------------------------------- Rotational constants (GHZ): 30.9211839 11.9411986 9.6257749 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.0897103815 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 8.45D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010461 0.003345 0.006033 Ang= 1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141253. 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) = -116.125437118 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.088398104 0.067203412 0.045822886 2 1 0.013559370 -0.016559770 -0.004333380 3 1 -0.016479230 0.002934235 -0.009155837 4 6 -0.001881823 -0.020967446 -0.004005513 5 1 -0.003761217 -0.005976639 0.001761285 6 6 0.099236660 0.110487198 -0.040821284 7 1 -0.018310686 -0.028736437 0.003563561 8 1 0.010740978 -0.108668081 -0.000711738 9 1 0.005294053 0.000283528 0.007880020 ------------------------------------------------------------------- Cartesian Forces: Max 0.110487198 RMS 0.044177092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084020993 RMS 0.021783220 Search for a local minimum. Step number 4 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.48D-02 DEPred=-7.74D-03 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 1.4270D+00 1.1619D+00 Trust test= 1.91D+00 RLast= 3.87D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.70174 0.00046 0.00687 0.01968 0.04337 Eigenvalues --- 0.06203 0.06557 0.08263 0.10348 0.11364 Eigenvalues --- 0.12143 0.15925 0.24604 0.31826 0.34765 Eigenvalues --- 0.35960 0.36464 0.37254 0.500231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70245164D+00 EMin=-1.70173560D+00 I= 1 Eig= -1.70D+00 Dot1= -2.09D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.09D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.10D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10176514 RMS(Int)= 0.00728292 Iteration 2 RMS(Cart)= 0.00560451 RMS(Int)= 0.00307898 Iteration 3 RMS(Cart)= 0.00004791 RMS(Int)= 0.00307872 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00307872 Iteration 1 RMS(Cart)= 0.00055738 RMS(Int)= 0.00027477 Iteration 2 RMS(Cart)= 0.00012271 RMS(Int)= 0.00029740 Iteration 3 RMS(Cart)= 0.00002707 RMS(Int)= 0.00030786 Iteration 4 RMS(Cart)= 0.00000597 RMS(Int)= 0.00031039 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00031096 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00031108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 -0.00221 0.00000 -0.11924 -0.11924 1.94039 R2 2.05759 0.00385 0.00000 -0.07179 -0.07179 1.98580 R3 2.88631 0.00588 0.00000 -0.10604 -0.10948 2.77682 R4 2.28565 0.07690 0.00000 0.00000 0.00000 2.28565 R5 2.04156 -0.00564 0.00000 0.03710 0.03710 2.07866 R6 2.80181 0.01517 0.00000 -0.17984 -0.18220 2.61960 R7 2.09802 -0.01179 0.00000 -0.19198 -0.19198 1.90605 R8 2.26036 0.08402 0.00000 0.00000 0.00000 2.26036 R9 2.10259 -0.00232 0.00000 -0.08340 -0.08340 2.01919 A1 1.94041 -0.00247 0.00000 0.06694 0.05852 1.99893 A2 1.89287 0.00480 0.00000 0.03906 0.04371 1.93658 A3 2.00904 -0.01217 0.00000 -0.14165 -0.14728 1.86176 A4 1.95127 0.00506 0.00000 0.02333 0.02217 1.97344 A5 2.26023 0.01045 0.00000 -0.00337 -0.00954 2.25069 A6 1.24447 0.00010 0.00000 0.08816 0.08771 1.33218 A7 2.40546 -0.02446 0.00000 -0.00342 -0.00076 2.40470 A8 1.57623 0.04397 0.00000 -0.00435 -0.00997 1.56626 A9 2.29907 -0.01948 0.00000 0.00619 0.00880 2.30787 A10 1.91950 0.00823 0.00000 -0.11301 -0.10881 1.81069 A11 1.27980 -0.00612 0.00000 0.11700 0.11813 1.39793 A12 1.89449 0.00715 0.00000 -0.06786 -0.07180 1.82269 A13 2.15406 -0.01663 0.00000 -0.15618 -0.15537 1.99870 A14 1.75818 0.00535 0.00000 0.12923 0.12749 1.88567 A15 2.31969 0.00805 0.00000 0.03033 0.03261 2.35230 A16 2.18268 -0.03794 0.00000 -0.20088 -0.19609 1.98660 D1 1.13186 0.01514 0.00000 0.12874 0.12941 1.26127 D2 -1.93621 0.01430 0.00000 0.15227 0.15377 -1.78244 D3 -1.01370 0.01161 0.00000 0.00194 0.00135 -1.01234 D4 2.20141 0.01076 0.00000 0.02547 0.02572 2.22713 D5 3.07023 0.00090 0.00000 -0.01334 -0.01328 3.05695 D6 0.00215 0.00006 0.00000 0.01019 0.01108 0.01323 D7 1.77958 0.00856 0.00000 0.10001 0.09114 1.87072 D8 -1.80520 -0.00498 0.00000 -0.11336 -0.11012 -1.91533 D9 -0.00325 0.00010 0.00000 -0.01476 -0.01351 -0.01676 D10 -2.09984 0.02041 0.00000 0.11326 0.11419 -1.98566 D11 -0.00215 -0.00005 0.00000 -0.01018 -0.01105 -0.01320 D12 2.27513 0.00658 0.00000 0.05097 0.04862 2.32375 D13 1.10788 0.02029 0.00000 0.13503 0.13687 1.24474 D14 -3.07761 -0.00017 0.00000 0.01160 0.01163 -3.06599 D15 -0.80034 0.00646 0.00000 0.07274 0.07130 -0.72904 D16 0.00331 -0.00011 0.00000 0.01511 0.01422 0.01753 D17 1.80588 0.00864 0.00000 -0.02657 -0.03102 1.77486 D18 -1.74331 -0.00334 0.00000 0.00822 0.00583 -1.73748 Item Value Threshold Converged? Maximum Force 0.019987 0.000015 NO RMS Force 0.008754 0.000010 NO Maximum Displacement 0.417072 0.000060 NO RMS Displacement 0.103955 0.000040 NO Predicted change in Energy=-3.277626D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947710 -0.566492 0.000964 2 1 0 -1.367727 -0.688180 -0.928079 3 1 0 -1.637071 -0.560776 0.794070 4 6 0 -0.038797 0.587957 0.019738 5 1 0 -0.114982 1.685120 0.000118 6 6 0 1.045318 -0.272298 -0.059641 7 1 0 1.511635 -0.152593 0.826681 8 1 0 0.152033 -1.067668 -0.047084 9 1 0 1.665799 0.150652 -0.819795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.026812 0.000000 3 H 1.050842 1.747735 0.000000 4 C 1.469431 2.071941 2.115102 0.000000 5 H 2.400665 2.839626 2.826864 1.099980 0.000000 6 C 2.015536 2.598063 2.829709 1.386234 2.276259 7 H 2.627070 3.414200 3.175221 1.898265 2.589648 8 H 1.209512 1.797174 2.040925 1.667926 2.766111 9 H 2.831672 3.149229 3.744281 1.949795 2.489584 6 7 8 9 6 C 0.000000 7 H 1.008637 0.000000 8 H 1.196131 1.857241 0.000000 9 H 1.068512 1.681252 2.091142 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.051983 -0.254329 -0.002119 2 1 0 1.464866 -0.320994 0.935658 3 1 0 1.743298 -0.065996 -0.770809 4 6 0 -0.085908 0.675381 -0.010531 5 1 0 -0.251183 1.761154 0.050612 6 6 0 -0.958134 -0.401986 0.001612 7 1 0 -1.416834 -0.349087 -0.895129 8 1 0 0.087044 -0.983553 -0.009042 9 1 0 -1.674837 -0.155918 0.754940 --------------------------------------------------------------------- Rotational constants (GHZ): 32.8032134 13.5113056 10.7351711 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5093475358 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 6.92D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.008131 0.009598 -0.019229 Ang= -2.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141383. 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) = -116.121680811 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.9930 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.076477288 0.074178392 0.086435338 2 1 -0.000037689 -0.027926796 -0.045726529 3 1 -0.040071227 -0.003589544 0.008389265 4 6 -0.058443865 0.021162617 -0.007138467 5 1 -0.002734520 -0.023567642 0.001447460 6 6 0.093503725 0.096762587 -0.107361581 7 1 0.029064450 -0.041404699 0.070908525 8 1 0.010978676 -0.090468889 0.001127861 9 1 0.044217737 -0.005146025 -0.008081872 ------------------------------------------------------------------- Cartesian Forces: Max 0.107361581 RMS 0.052857099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088111101 RMS 0.031862941 Search for a local minimum. Step number 5 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00797 0.01963 0.03559 0.05994 Eigenvalues --- 0.06844 0.07655 0.09288 0.09786 0.11694 Eigenvalues --- 0.15737 0.18180 0.29492 0.34748 0.35818 Eigenvalues --- 0.36458 0.37253 0.46948 0.555931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.72212406D-02 EMin= 4.24067905D-04 Quartic linear search produced a step of -0.54503. Iteration 1 RMS(Cart)= 0.10246927 RMS(Int)= 0.03105794 Iteration 2 RMS(Cart)= 0.02884655 RMS(Int)= 0.01008194 Iteration 3 RMS(Cart)= 0.00170944 RMS(Int)= 0.00990155 Iteration 4 RMS(Cart)= 0.00002785 RMS(Int)= 0.00990150 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00990150 Iteration 1 RMS(Cart)= 0.00030405 RMS(Int)= 0.00013586 Iteration 2 RMS(Cart)= 0.00005007 RMS(Int)= 0.00014414 Iteration 3 RMS(Cart)= 0.00001123 RMS(Int)= 0.00014749 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00014831 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00014850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94039 0.04470 0.06499 -0.01671 0.04828 1.98868 R2 1.98580 0.03260 0.03913 0.01565 0.05478 2.04059 R3 2.77682 0.01667 0.05967 -0.05268 0.01028 2.78711 R4 2.28565 0.08771 0.00000 0.00000 0.00000 2.28565 R5 2.07866 -0.02334 -0.02022 -0.02256 -0.04278 2.03588 R6 2.61960 0.08135 0.09931 -0.04286 0.05495 2.67455 R7 1.90605 0.07083 0.10463 -0.08558 0.01905 1.92510 R8 2.26036 0.08811 0.00000 0.00000 0.00000 2.26036 R9 2.01919 0.02939 0.04546 -0.02181 0.02365 2.04284 A1 1.99893 -0.00517 -0.03190 -0.04792 -0.07377 1.92516 A2 1.93658 0.00525 -0.02382 0.06190 0.03316 1.96974 A3 1.86176 -0.01507 0.08027 -0.17763 -0.09009 1.77168 A4 1.97344 0.01488 -0.01209 0.03357 0.02227 1.99572 A5 2.25069 0.01201 0.00520 0.17747 0.18326 2.43395 A6 1.33218 -0.00932 -0.04780 -0.01183 -0.05736 1.27482 A7 2.40470 -0.02313 0.00041 -0.03403 -0.03283 2.37188 A8 1.56626 0.04366 0.00543 0.03259 0.03701 1.60327 A9 2.30787 -0.02036 -0.00480 0.00261 -0.00206 2.30581 A10 1.81069 0.03286 0.05931 0.22898 0.26607 2.07675 A11 1.39793 -0.03741 -0.06439 -0.01632 -0.07672 1.32121 A12 1.82269 0.03769 0.03913 0.12167 0.14774 1.97043 A13 1.99870 -0.01899 0.08468 -0.31898 -0.22584 1.77285 A14 1.88567 -0.00233 -0.06949 0.08243 -0.03151 1.85416 A15 2.35230 0.01187 -0.01777 0.12640 0.09700 2.44930 A16 1.98660 0.00310 0.10687 -0.00431 0.09726 2.08386 D1 1.26127 0.02149 -0.07053 0.21764 0.14767 1.40894 D2 -1.78244 0.01929 -0.08381 0.20250 0.11874 -1.66370 D3 -1.01234 0.01120 -0.00074 0.20054 0.20189 -0.81046 D4 2.22713 0.00900 -0.01402 0.18539 0.17295 2.40008 D5 3.05695 0.00118 0.00724 0.01125 0.02078 3.07773 D6 0.01323 -0.00102 -0.00604 -0.00390 -0.00815 0.00508 D7 1.87072 0.00712 -0.04967 0.09585 0.05326 1.92398 D8 -1.91533 -0.01077 0.06002 -0.03200 0.02607 -1.88926 D9 -0.01676 0.00140 0.00736 0.00524 0.00986 -0.00690 D10 -1.98566 0.03057 -0.06224 0.35618 0.31411 -1.67155 D11 -0.01320 0.00097 0.00602 0.00389 0.00812 -0.00507 D12 2.32375 0.00635 -0.02650 0.13197 0.09715 2.42090 D13 1.24474 0.02920 -0.07460 0.34600 0.28998 1.53472 D14 -3.06599 -0.00040 -0.00634 -0.00630 -0.01601 -3.08199 D15 -0.72904 0.00498 -0.03886 0.12178 0.07302 -0.65602 D16 0.01753 -0.00183 -0.00775 -0.00553 -0.01043 0.00710 D17 1.77486 0.02003 0.01691 0.26920 0.27912 2.05399 D18 -1.73748 -0.01847 -0.00318 -0.16191 -0.15368 -1.89116 Item Value Threshold Converged? Maximum Force 0.070833 0.000015 NO RMS Force 0.024106 0.000010 NO Maximum Displacement 0.476047 0.000060 NO RMS Displacement 0.120084 0.000040 NO Predicted change in Energy=-5.459519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963044 -0.554067 0.055087 2 1 0 -1.349190 -0.814100 -0.888703 3 1 0 -1.760273 -0.485497 0.780181 4 6 0 -0.081076 0.627090 0.007623 5 1 0 -0.219226 1.695199 -0.019185 6 6 0 1.075544 -0.183011 -0.087662 7 1 0 1.594428 -0.404506 0.760562 8 1 0 0.171816 -0.964254 -0.027121 9 1 0 1.799519 0.198867 -0.793809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.052362 0.000000 3 H 1.079831 1.749897 0.000000 4 C 1.474874 2.118618 2.157405 0.000000 5 H 2.370228 2.886081 2.787336 1.077340 0.000000 6 C 2.076993 2.630451 2.981024 1.415313 2.282278 7 H 2.657202 3.398931 3.355735 2.106756 2.882032 8 H 1.209512 1.754517 2.148001 1.611687 2.688060 9 H 2.986518 3.308999 3.951951 2.088613 2.629522 6 7 8 9 6 C 0.000000 7 H 1.018717 0.000000 8 H 1.196131 1.719763 0.000000 9 H 1.081025 1.679938 2.142446 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.059683 -0.296763 -0.007248 2 1 0 1.430780 -0.484614 0.959430 3 1 0 1.871308 -0.071653 -0.682988 4 6 0 -0.033526 0.693192 -0.018898 5 1 0 -0.104511 1.767769 0.011211 6 6 0 -1.017059 -0.324131 0.009900 7 1 0 -1.431676 -0.634977 -0.867171 8 1 0 0.021614 -0.917329 0.007936 9 1 0 -1.842106 -0.092982 0.669052 --------------------------------------------------------------------- Rotational constants (GHZ): 32.9316902 12.7610568 10.1633369 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.2975234568 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 6.92D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Lowest energy guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.005144 0.018263 0.001659 Ang= 2.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 0.013256 0.009074 0.021710 Ang= 3.10 deg. Keep R1 ints in memory in canonical form, NReq=1141351. 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) = -116.176772940 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.075942612 0.078223272 0.055639483 2 1 0.009514215 -0.020900278 -0.022081702 3 1 -0.012835504 -0.008070918 -0.000199747 4 6 -0.011680337 -0.015309319 0.001265648 5 1 -0.002242915 -0.007047180 -0.000416258 6 6 0.067067319 0.114602551 -0.078540635 7 1 0.008036890 -0.036267855 0.049551582 8 1 0.002014175 -0.103972289 -0.001863316 9 1 0.016068769 -0.001257983 -0.003355056 ------------------------------------------------------------------- Cartesian Forces: Max 0.114602551 RMS 0.045288613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080974128 RMS 0.021626134 Search for a local minimum. Step number 6 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -5.13D-02 DEPred=-5.46D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.9540D+00 3.1843D+00 Trust test= 9.40D-01 RLast= 1.06D+00 DXMaxT set to 1.95D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.00956 0.01753 0.02015 0.05102 Eigenvalues --- 0.05802 0.06547 0.08852 0.09655 0.12237 Eigenvalues --- 0.15816 0.18543 0.30092 0.34730 0.35951 Eigenvalues --- 0.36551 0.37209 0.45952 0.710341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82033056D-02 EMin= 4.40337971D-03 Quartic linear search produced a step of 0.29903. Iteration 1 RMS(Cart)= 0.06811195 RMS(Int)= 0.01818555 Iteration 2 RMS(Cart)= 0.01668027 RMS(Int)= 0.00605315 Iteration 3 RMS(Cart)= 0.00034565 RMS(Int)= 0.00604002 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00604002 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00604002 Iteration 1 RMS(Cart)= 0.00006469 RMS(Int)= 0.00003052 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00003306 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00003429 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98868 0.02148 -0.02122 0.01333 -0.00788 1.98079 R2 2.04059 0.00883 -0.00509 -0.00326 -0.00834 2.03224 R3 2.78711 0.00918 -0.02966 -0.10921 -0.13867 2.64844 R4 2.28565 0.06553 0.00000 0.00000 0.00000 2.28565 R5 2.03588 -0.00669 -0.00170 -0.01036 -0.01206 2.02382 R6 2.67455 0.02529 -0.03805 -0.04426 -0.08189 2.59267 R7 1.92510 0.05324 -0.05171 0.04989 -0.00182 1.92328 R8 2.26036 0.08097 0.00000 0.00000 0.00000 2.26036 R9 2.04284 0.01251 -0.01787 -0.00843 -0.02629 2.01655 A1 1.92516 0.00198 -0.00456 0.03474 0.00728 1.93244 A2 1.96974 0.00233 0.02299 0.04698 0.05857 2.02831 A3 1.77168 -0.01244 -0.07098 -0.14285 -0.21592 1.55575 A4 1.99572 0.00713 0.01329 0.12735 0.12983 2.12555 A5 2.43395 0.00231 0.05195 -0.03696 0.00106 2.43501 A6 1.27482 0.00088 0.00907 0.00833 0.01665 1.29146 A7 2.37188 -0.02034 -0.01004 -0.04822 -0.05865 2.31322 A8 1.60327 0.03712 0.00809 0.03904 0.04806 1.65133 A9 2.30581 -0.01672 0.00202 0.01040 0.01170 2.31751 A10 2.07675 0.00004 0.04702 -0.06842 -0.03130 2.04546 A11 1.32121 -0.01054 0.01238 -0.01487 -0.00315 1.31806 A12 1.97043 0.01188 0.02271 0.05047 0.06404 2.03447 A13 1.77285 -0.01235 -0.11400 -0.10993 -0.22289 1.54996 A14 1.85416 0.00396 0.02870 0.09491 0.11172 1.96588 A15 2.44930 0.00458 0.03876 -0.00366 0.02750 2.47680 A16 2.08386 -0.02744 -0.02955 -0.03230 -0.06166 2.02220 D1 1.40894 0.01505 0.08286 0.17489 0.26342 1.67236 D2 -1.66370 0.01395 0.08149 0.15405 0.24198 -1.42172 D3 -0.81046 0.00400 0.06078 -0.02655 0.03467 -0.77579 D4 2.40008 0.00290 0.05941 -0.04739 0.01324 2.41332 D5 3.07773 0.00088 0.00224 0.00614 0.00608 3.08381 D6 0.00508 -0.00022 0.00088 -0.01471 -0.01535 -0.01026 D7 1.92398 0.00623 0.04318 0.10602 0.14226 2.06623 D8 -1.88926 -0.01150 -0.02514 -0.18318 -0.20136 -2.09062 D9 -0.00690 0.00059 -0.00109 0.02021 0.01994 0.01304 D10 -1.67155 0.02019 0.12807 0.13632 0.26860 -1.40295 D11 -0.00507 0.00024 -0.00088 0.01465 0.01538 0.01030 D12 2.42090 0.00269 0.04359 0.01036 0.05437 2.47527 D13 1.53472 0.01954 0.12764 0.12060 0.25163 1.78635 D14 -3.08199 -0.00041 -0.00131 -0.00107 -0.00159 -3.08359 D15 -0.65602 0.00204 0.04316 -0.00536 0.03740 -0.61862 D16 0.00710 -0.00063 0.00113 -0.02090 -0.02032 -0.01323 D17 2.05399 0.00060 0.07419 -0.07339 0.00141 2.05539 D18 -1.89116 -0.00744 -0.04421 -0.08213 -0.12551 -2.01667 Item Value Threshold Converged? Maximum Force 0.053238 0.000015 NO RMS Force 0.011967 0.000010 NO Maximum Displacement 0.266119 0.000060 NO RMS Displacement 0.082652 0.000040 NO Predicted change in Energy=-2.412971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940956 -0.460492 0.085159 2 1 0 -1.219143 -0.903413 -0.823210 3 1 0 -1.758109 -0.480063 0.784017 4 6 0 -0.069215 0.633514 -0.000887 5 1 0 -0.234330 1.691584 -0.014349 6 6 0 1.060374 -0.135042 -0.126093 7 1 0 1.453604 -0.526449 0.727135 8 1 0 0.167135 -0.926707 -0.047861 9 1 0 1.809136 0.222790 -0.796940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.048190 0.000000 3 H 1.075417 1.747251 0.000000 4 C 1.401494 2.088228 2.169905 0.000000 5 H 2.267300 2.891041 2.770440 1.070960 0.000000 6 C 2.038595 2.504508 2.981809 1.371980 2.241720 7 H 2.480000 3.112755 3.212551 2.048050 2.884196 8 H 1.209512 1.588545 2.144313 1.578721 2.649102 9 H 2.967825 3.231021 3.964677 2.081009 2.635443 6 7 8 9 6 C 0.000000 7 H 1.017756 0.000000 8 H 1.196131 1.554293 0.000000 9 H 1.067110 1.735099 2.139773 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.029840 -0.250669 -0.000335 2 1 0 1.289370 -0.644157 0.935888 3 1 0 1.903880 -0.117101 -0.612491 4 6 0 -0.028389 0.668110 -0.013935 5 1 0 -0.058248 1.738472 0.005765 6 6 0 -1.008333 -0.291957 0.003644 7 1 0 -1.236165 -0.740330 -0.881162 8 1 0 0.015829 -0.909530 0.024216 9 1 0 -1.873371 -0.080254 0.591535 --------------------------------------------------------------------- Rotational constants (GHZ): 35.1222891 13.3890418 10.6760597 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.0796487907 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.51D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.001728 0.013354 0.002677 Ang= -1.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141409. 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) = -116.193643330 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.093387540 0.030097715 0.041625975 2 1 -0.000436666 -0.013944909 -0.021829799 3 1 -0.009967282 0.000711316 0.001998622 4 6 -0.024443213 0.035459141 0.003273484 5 1 0.000816412 -0.001637580 0.001149626 6 6 0.084490502 0.085297206 -0.060991333 7 1 0.017726721 -0.027818163 0.042218266 8 1 0.004532695 -0.106003015 -0.002124145 9 1 0.020668370 -0.002161710 -0.005320696 ------------------------------------------------------------------- Cartesian Forces: Max 0.106003015 RMS 0.041602886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091193882 RMS 0.024161629 Search for a local minimum. Step number 7 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.69D-02 DEPred=-2.41D-02 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 7.20D-01 DXNew= 3.2863D+00 2.1609D+00 Trust test= 6.99D-01 RLast= 7.20D-01 DXMaxT set to 2.16D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00589 0.01406 0.01910 0.04048 0.05106 Eigenvalues --- 0.05967 0.07119 0.07527 0.10746 0.12791 Eigenvalues --- 0.15844 0.18093 0.30218 0.34720 0.35567 Eigenvalues --- 0.36433 0.37221 0.41319 0.485031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.32636471D-02 EMin= 5.88968512D-03 Quartic linear search produced a step of 0.01840. Iteration 1 RMS(Cart)= 0.06575154 RMS(Int)= 0.00750984 Iteration 2 RMS(Cart)= 0.00564254 RMS(Int)= 0.00257243 Iteration 3 RMS(Cart)= 0.00004879 RMS(Int)= 0.00257181 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00257181 Iteration 1 RMS(Cart)= 0.00009329 RMS(Int)= 0.00004067 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00004261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98079 0.02493 -0.00015 0.07745 0.07730 2.05810 R2 2.03224 0.00886 -0.00015 0.02894 0.02879 2.06103 R3 2.64844 0.04129 -0.00255 0.09631 0.09292 2.74136 R4 2.28565 0.07796 0.00000 0.00000 0.00000 2.28565 R5 2.02382 -0.00176 -0.00022 -0.00400 -0.00422 2.01960 R6 2.59267 0.05725 -0.00151 0.05239 0.05186 2.64453 R7 1.92328 0.05294 -0.00003 0.17808 0.17804 2.10132 R8 2.26036 0.09119 0.00000 0.00000 0.00000 2.26036 R9 2.01655 0.01712 -0.00048 0.05527 0.05479 2.07133 A1 1.93244 0.00097 0.00013 -0.02917 -0.03956 1.89288 A2 2.02831 -0.00049 0.00108 -0.02028 -0.02263 2.00568 A3 1.55575 -0.00398 -0.00397 0.00964 0.00251 1.55826 A4 2.12555 -0.00013 0.00239 -0.06286 -0.06055 2.06500 A5 2.43501 0.00181 0.00002 0.17054 0.16979 2.60481 A6 1.29146 0.00122 0.00031 -0.02131 -0.02018 1.27128 A7 2.31322 -0.01272 -0.00108 0.02292 0.02186 2.33508 A8 1.65133 0.02697 0.00088 -0.02560 -0.02509 1.62624 A9 2.31751 -0.01423 0.00022 0.00399 0.00417 2.32168 A10 2.04546 -0.00044 -0.00058 0.06470 0.05954 2.10500 A11 1.31806 -0.00906 -0.00006 -0.00632 -0.00620 1.31187 A12 2.03447 0.01121 0.00118 0.05585 0.05158 2.08605 A13 1.54996 -0.00202 -0.00410 -0.12130 -0.12085 1.42911 A14 1.96588 -0.00438 0.00206 -0.04456 -0.04274 1.92314 A15 2.47680 0.00233 0.00051 0.06877 0.06626 2.54306 A16 2.02220 -0.01913 -0.00113 0.05311 0.05133 2.07353 D1 1.67236 0.00438 0.00485 0.01531 0.02281 1.69517 D2 -1.42172 0.00408 0.00445 -0.01172 -0.00493 -1.42665 D3 -0.77579 0.00347 0.00064 0.19824 0.19682 -0.57897 D4 2.41332 0.00317 0.00024 0.17121 0.16908 2.58240 D5 3.08381 0.00056 0.00011 0.02252 0.02356 3.10738 D6 -0.01026 0.00026 -0.00028 -0.00451 -0.00418 -0.01444 D7 2.06623 -0.00011 0.00262 -0.01465 -0.01518 2.05106 D8 -2.09062 -0.00262 -0.00370 0.07009 0.07025 -2.02036 D9 0.01304 -0.00072 0.00037 0.00636 0.00621 0.01926 D10 -1.40295 0.00701 0.00494 0.17282 0.17910 -1.22384 D11 0.01030 -0.00030 0.00028 0.00448 0.00413 0.01444 D12 2.47527 0.00039 0.00100 0.09144 0.09298 2.56825 D13 1.78635 0.00664 0.00463 0.14485 0.15092 1.93727 D14 -3.08359 -0.00067 -0.00003 -0.02349 -0.02405 -3.10763 D15 -0.61862 0.00001 0.00069 0.06348 0.06480 -0.55382 D16 -0.01323 0.00078 -0.00037 -0.00660 -0.00650 -0.01973 D17 2.05539 0.00242 0.00003 0.09912 0.10197 2.15736 D18 -2.01667 -0.00678 -0.00231 -0.11155 -0.11641 -2.13308 Item Value Threshold Converged? Maximum Force 0.052941 0.000015 NO RMS Force 0.012366 0.000010 NO Maximum Displacement 0.254927 0.000060 NO RMS Displacement 0.065775 0.000040 NO Predicted change in Energy=-1.503231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940609 -0.497597 0.131061 2 1 0 -1.229254 -0.970411 -0.806631 3 1 0 -1.824466 -0.420888 0.765435 4 6 0 -0.090914 0.669776 -0.009261 5 1 0 -0.276072 1.722285 -0.020256 6 6 0 1.070875 -0.096867 -0.153803 7 1 0 1.487676 -0.661351 0.708819 8 1 0 0.189384 -0.896360 -0.033326 9 1 0 1.881876 0.267136 -0.795066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089098 0.000000 3 H 1.090651 1.768515 0.000000 4 C 1.450666 2.149844 2.189727 0.000000 5 H 2.322150 2.962693 2.758264 1.068728 0.000000 6 C 2.070700 2.545556 3.054994 1.399424 2.267469 7 H 2.501436 3.126310 3.321341 2.186203 3.053535 8 H 1.209512 1.617411 2.218036 1.591203 2.659722 9 H 3.067401 3.348251 4.079891 2.161367 2.715608 6 7 8 9 6 C 0.000000 7 H 1.111972 0.000000 8 H 1.196131 1.513793 0.000000 9 H 1.096102 1.810843 2.190548 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.043177 -0.285712 -0.015140 2 1 0 1.298069 -0.684197 0.965867 3 1 0 1.967999 -0.048473 -0.542342 4 6 0 -0.021930 0.699161 -0.016860 5 1 0 -0.041172 1.767710 -0.020102 6 6 0 -1.027270 -0.273808 0.014953 7 1 0 -1.220839 -0.917090 -0.871162 8 1 0 -0.002935 -0.891310 0.027511 9 1 0 -1.964984 -0.064486 0.542509 --------------------------------------------------------------------- Rotational constants (GHZ): 33.0097988 12.9473334 10.1623648 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.2784715523 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.93D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007792 0.003789 0.002088 Ang= 1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141337. 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) = -116.199103922 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.089755863 0.048707270 0.003577056 2 1 0.004359581 0.003792644 0.002571681 3 1 0.004622339 -0.009298545 0.003985168 4 6 -0.005047311 -0.018391354 0.006041313 5 1 0.000203211 -0.000339516 -0.002020298 6 6 0.105264693 0.074045746 -0.006760036 7 1 -0.007491892 0.015793697 -0.013625804 8 1 -0.010399628 -0.108207381 0.001114018 9 1 -0.001755131 -0.006102562 0.005116902 ------------------------------------------------------------------- Cartesian Forces: Max 0.108207381 RMS 0.038487405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093785657 RMS 0.020406816 Search for a local minimum. Step number 8 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.46D-03 DEPred=-1.50D-02 R= 3.63D-01 Trust test= 3.63D-01 RLast= 5.33D-01 DXMaxT set to 2.16D+00 ITU= 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.01764 0.02751 0.03026 0.05076 Eigenvalues --- 0.05882 0.06921 0.07542 0.10714 0.12988 Eigenvalues --- 0.15767 0.16654 0.30737 0.34356 0.35927 Eigenvalues --- 0.36536 0.37212 0.38547 0.491101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.51263934D-03 EMin= 6.20564092D-03 Quartic linear search produced a step of -0.34798. Iteration 1 RMS(Cart)= 0.06531486 RMS(Int)= 0.01056861 Iteration 2 RMS(Cart)= 0.00793633 RMS(Int)= 0.00381446 Iteration 3 RMS(Cart)= 0.00009687 RMS(Int)= 0.00381264 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00381264 Iteration 1 RMS(Cart)= 0.00013683 RMS(Int)= 0.00005734 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00005946 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00005982 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 -0.00502 -0.02690 0.02764 0.00074 2.05884 R2 2.06103 -0.00208 -0.01002 0.00398 -0.00604 2.05500 R3 2.74136 0.01330 -0.03233 -0.04285 -0.07655 2.66481 R4 2.28565 0.06392 0.00000 0.00000 0.00000 2.28565 R5 2.01960 -0.00035 0.00147 -0.00466 -0.00319 2.01642 R6 2.64453 0.01923 -0.01805 0.07199 0.05538 2.69991 R7 2.10132 -0.02140 -0.06196 0.03549 -0.02647 2.07486 R8 2.26036 0.09379 0.00000 0.00000 0.00000 2.26036 R9 2.07133 -0.00632 -0.01906 0.00589 -0.01318 2.05815 A1 1.89288 0.00293 0.01377 0.02215 0.01900 1.91188 A2 2.00568 -0.00253 0.00787 0.00622 0.00771 2.01340 A3 1.55826 -0.00165 -0.00087 -0.04979 -0.05534 1.50292 A4 2.06500 0.00358 0.02107 0.10209 0.12708 2.19209 A5 2.60481 -0.00567 -0.05909 -0.09609 -0.15685 2.44795 A6 1.27128 0.00090 0.00702 -0.00648 0.00206 1.27334 A7 2.33508 -0.02015 -0.00761 -0.02272 -0.02962 2.30546 A8 1.62624 0.04100 0.00873 0.01481 0.02136 1.64760 A9 2.32168 -0.02085 -0.00145 0.00720 0.00623 2.32791 A10 2.10500 -0.00583 -0.02072 -0.09570 -0.11477 1.99023 A11 1.31187 -0.01055 0.00216 -0.04777 -0.04422 1.26765 A12 2.08605 0.00851 -0.01795 0.06938 0.05102 2.13707 A13 1.42911 0.00493 0.04205 0.04314 0.08550 1.51461 A14 1.92314 -0.00234 0.01487 0.00780 0.02357 1.94671 A15 2.54306 0.00175 -0.02306 -0.02824 -0.04896 2.49410 A16 2.07353 -0.03136 -0.01786 0.04081 0.02030 2.09384 D1 1.69517 0.00031 -0.00794 0.06431 0.05932 1.75449 D2 -1.42665 -0.00022 0.00172 0.10053 0.10557 -1.32108 D3 -0.57897 -0.00530 -0.06849 -0.08586 -0.15559 -0.73456 D4 2.58240 -0.00583 -0.05884 -0.04964 -0.10934 2.47305 D5 3.10738 -0.00017 -0.00820 0.00035 -0.00780 3.09958 D6 -0.01444 -0.00070 0.00145 0.03657 0.03845 0.02400 D7 2.05106 -0.00235 0.00528 -0.02265 -0.02415 2.02690 D8 -2.02036 -0.00602 -0.02445 -0.19429 -0.20656 -2.22693 D9 0.01926 -0.00010 -0.00216 -0.04781 -0.05226 -0.03300 D10 -1.22384 -0.00092 -0.06233 -0.10280 -0.16594 -1.38978 D11 0.01444 0.00055 -0.00144 -0.03640 -0.03875 -0.02431 D12 2.56825 -0.00075 -0.03236 -0.07448 -0.10861 2.45964 D13 1.93727 -0.00145 -0.05252 -0.06648 -0.11806 1.81922 D14 -3.10763 0.00002 0.00837 -0.00008 0.00913 -3.09850 D15 -0.55382 -0.00128 -0.02255 -0.03816 -0.06073 -0.61455 D16 -0.01973 0.00009 0.00226 0.04963 0.05236 0.03263 D17 2.15736 -0.00460 -0.03548 -0.05621 -0.09280 2.06456 D18 -2.13308 -0.00043 0.04051 0.01058 0.05003 -2.08305 Item Value Threshold Converged? Maximum Force 0.021396 0.000015 NO RMS Force 0.004996 0.000010 NO Maximum Displacement 0.210261 0.000060 NO RMS Displacement 0.067103 0.000040 NO Predicted change in Energy=-4.092886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960746 -0.436962 0.107354 2 1 0 -1.190554 -0.928429 -0.837442 3 1 0 -1.813534 -0.519291 0.777083 4 6 0 -0.092218 0.670268 0.016588 5 1 0 -0.271744 1.722098 0.017088 6 6 0 1.080341 -0.124990 -0.167631 7 1 0 1.482797 -0.550085 0.761268 8 1 0 0.158199 -0.874604 -0.031758 9 1 0 1.875956 0.157717 -0.855579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089491 0.000000 3 H 1.087457 1.778255 0.000000 4 C 1.410155 2.119326 2.226282 0.000000 5 H 2.268130 2.932529 2.824631 1.067041 0.000000 6 C 2.083022 2.500225 3.069604 1.428729 2.296517 7 H 2.532055 3.137805 3.296512 2.127083 2.965643 8 H 1.209512 1.571992 2.160602 1.565783 2.632508 9 H 3.054138 3.253233 4.090997 2.212938 2.796685 6 7 8 9 6 C 0.000000 7 H 1.097966 0.000000 8 H 1.196131 1.577581 0.000000 9 H 1.089127 1.808246 2.166808 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.038748 -0.266683 -0.004992 2 1 0 1.222584 -0.746008 0.955968 3 1 0 1.970232 -0.199548 -0.562121 4 6 0 0.006392 0.693896 -0.013101 5 1 0 0.021356 1.760304 0.020459 6 6 0 -1.044187 -0.274037 0.012508 7 1 0 -1.258865 -0.726882 -0.964413 8 1 0 -0.008468 -0.871816 -0.013486 9 1 0 -1.952560 -0.135107 0.597106 --------------------------------------------------------------------- Rotational constants (GHZ): 33.4822745 12.8165296 10.2209685 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4537063461 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.68D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.016927 0.001357 0.010783 Ang= -2.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141323. 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) = -116.201421900 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.095180162 0.022469579 0.011541510 2 1 0.004382321 0.000403944 0.006066355 3 1 0.000629498 0.007565146 -0.001680495 4 6 0.001463141 0.010081559 -0.004896585 5 1 0.001362639 0.001622896 0.003427741 6 6 0.073345799 0.063193928 -0.000994663 7 1 -0.003430166 0.003276340 -0.010785099 8 1 0.018998397 -0.107210127 -0.006007060 9 1 -0.001571467 -0.001403265 0.003328296 ------------------------------------------------------------------- Cartesian Forces: Max 0.107210127 RMS 0.034089971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075977348 RMS 0.019135412 Search for a local minimum. Step number 9 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.32D-03 DEPred=-4.09D-03 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 3.6342D+00 1.5138D+00 Trust test= 5.66D-01 RLast= 5.05D-01 DXMaxT set to 2.16D+00 ITU= 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00747 0.01693 0.03229 0.03396 0.04876 Eigenvalues --- 0.06296 0.06973 0.08199 0.11228 0.13118 Eigenvalues --- 0.15858 0.21563 0.28613 0.34819 0.35900 Eigenvalues --- 0.36500 0.37217 0.41447 0.495751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35679598D-03 EMin= 7.46750155D-03 Quartic linear search produced a step of -0.30853. Iteration 1 RMS(Cart)= 0.02751059 RMS(Int)= 0.00142308 Iteration 2 RMS(Cart)= 0.00074667 RMS(Int)= 0.00118261 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00118261 Iteration 1 RMS(Cart)= 0.00003289 RMS(Int)= 0.00001441 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00001517 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 -0.00637 -0.00023 -0.01495 -0.01518 2.04366 R2 2.05500 -0.00210 0.00186 -0.00575 -0.00389 2.05111 R3 2.66481 0.02601 0.02362 -0.00499 0.01899 2.68380 R4 2.28565 0.07598 0.00000 0.00000 0.00000 2.28565 R5 2.01642 0.00137 0.00098 0.00237 0.00336 2.01977 R6 2.69991 0.01926 -0.01709 0.00288 -0.01441 2.68550 R7 2.07486 -0.01165 0.00817 -0.03771 -0.02954 2.04531 R8 2.26036 0.07573 0.00000 0.00000 0.00000 2.26036 R9 2.05815 -0.00361 0.00407 -0.01132 -0.00725 2.05090 A1 1.91188 0.00221 -0.00586 0.01673 0.01617 1.92805 A2 2.01340 0.00092 -0.00238 0.00082 0.00064 2.01403 A3 1.50292 -0.00220 0.01707 -0.03390 -0.01503 1.48789 A4 2.19209 -0.00473 -0.03921 -0.00494 -0.04504 2.14705 A5 2.44795 0.00218 0.04839 -0.00320 0.04610 2.49405 A6 1.27334 0.00289 -0.00064 0.01392 0.01240 1.28574 A7 2.30546 -0.01358 0.00914 0.01175 0.02044 2.32590 A8 1.64760 0.02983 -0.00659 -0.00860 -0.01492 1.63268 A9 2.32791 -0.01624 -0.00192 -0.00113 -0.00353 2.32438 A10 1.99023 0.00258 0.03541 -0.02099 0.01445 2.00468 A11 1.26765 0.00582 0.01364 0.01121 0.02408 1.29173 A12 2.13707 -0.00304 -0.01574 0.02895 0.01329 2.15035 A13 1.51461 -0.00189 -0.02638 -0.00353 -0.03025 1.48436 A14 1.94671 -0.00032 -0.00727 -0.01778 -0.02523 1.92147 A15 2.49410 -0.00117 0.01510 -0.00278 0.01085 2.50495 A16 2.09384 -0.03853 -0.00626 -0.01512 -0.02094 2.07289 D1 1.75449 0.00186 -0.01830 0.04009 0.02126 1.77576 D2 -1.32108 0.00190 -0.03257 0.01042 -0.02338 -1.34446 D3 -0.73456 0.00364 0.04801 0.01177 0.06042 -0.67414 D4 2.47305 0.00369 0.03374 -0.01790 0.01577 2.48883 D5 3.09958 0.00048 0.00241 0.00732 0.01012 3.10970 D6 0.02400 0.00052 -0.01186 -0.02235 -0.03452 -0.01052 D7 2.02690 0.00211 0.00745 0.04150 0.05058 2.07748 D8 -2.22693 0.00402 0.06373 0.02306 0.08341 -2.14352 D9 -0.03300 0.00097 0.01612 0.03096 0.04723 0.01423 D10 -1.38978 -0.00024 0.05120 0.01225 0.06346 -1.32632 D11 -0.02431 -0.00049 0.01196 0.02262 0.03493 0.01062 D12 2.45964 0.00082 0.03351 0.03535 0.06960 2.52924 D13 1.81922 -0.00041 0.03642 -0.01883 0.01740 1.83662 D14 -3.09850 -0.00066 -0.00282 -0.00846 -0.01113 -3.10963 D15 -0.61455 0.00065 0.01874 0.00427 0.02354 -0.59101 D16 0.03263 -0.00090 -0.01615 -0.03068 -0.04682 -0.01420 D17 2.06456 0.00131 0.02863 -0.05427 -0.02570 2.03886 D18 -2.08305 -0.00308 -0.01544 -0.09431 -0.10930 -2.19235 Item Value Threshold Converged? Maximum Force 0.011650 0.000015 NO RMS Force 0.003371 0.000010 NO Maximum Displacement 0.077130 0.000060 NO RMS Displacement 0.027453 0.000040 NO Predicted change in Energy=-1.333266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951278 -0.454210 0.113131 2 1 0 -1.191500 -0.949427 -0.817788 3 1 0 -1.797661 -0.490281 0.791678 4 6 0 -0.098056 0.675440 -0.000401 5 1 0 -0.272642 1.729790 0.014974 6 6 0 1.070890 -0.114232 -0.172217 7 1 0 1.448414 -0.571256 0.733347 8 1 0 0.164664 -0.886962 -0.060990 9 1 0 1.895666 0.176859 -0.814763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081460 0.000000 3 H 1.085400 1.780064 0.000000 4 C 1.420207 2.122247 2.207930 0.000000 5 H 2.289113 2.952287 2.803153 1.068818 0.000000 6 C 2.070307 2.496542 3.049442 1.421104 2.289222 7 H 2.481308 3.085155 3.247609 2.117595 2.961909 8 H 1.209512 1.554293 2.176033 1.585494 2.654128 9 H 3.060118 3.286202 4.082450 2.210587 2.793138 6 7 8 9 6 C 0.000000 7 H 1.082332 0.000000 8 H 1.196130 1.542289 0.000000 9 H 1.085290 1.776614 2.167084 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.035504 -0.272096 -0.007846 2 1 0 1.232537 -0.743777 0.945176 3 1 0 1.956362 -0.152688 -0.569855 4 6 0 -0.000243 0.699605 -0.003949 5 1 0 -0.001962 1.768370 0.006492 6 6 0 -1.034714 -0.274652 0.011251 7 1 0 -1.211746 -0.765173 -0.937164 8 1 0 -0.006478 -0.885732 0.017534 9 1 0 -1.971997 -0.138144 0.541081 --------------------------------------------------------------------- Rotational constants (GHZ): 33.2702649 12.9874726 10.2547220 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.5944496672 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.68D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000906 0.001444 -0.003642 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141351. 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) = -116.202676309 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.9975 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.093495924 0.034761373 0.013217393 2 1 0.000245082 0.000152040 0.000717756 3 1 -0.000176499 0.001371063 -0.000792163 4 6 0.001296695 0.000003407 -0.001553176 5 1 0.000260480 -0.000490724 0.001636666 6 6 0.077465122 0.066828440 -0.006717833 7 1 0.000817261 0.001302686 -0.000829702 8 1 0.014819929 -0.104049148 -0.004566243 9 1 -0.001232148 0.000120865 -0.001112698 ------------------------------------------------------------------- Cartesian Forces: Max 0.104049148 RMS 0.034275195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079438613 RMS 0.019346957 Search for a local minimum. Step number 10 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.25D-03 DEPred=-1.33D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 3.6342D+00 6.9767D-01 Trust test= 9.41D-01 RLast= 2.33D-01 DXMaxT set to 2.16D+00 ITU= 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00970 0.01677 0.03221 0.03496 0.05167 Eigenvalues --- 0.06300 0.07007 0.07631 0.11146 0.12864 Eigenvalues --- 0.15993 0.20328 0.30021 0.34722 0.35870 Eigenvalues --- 0.36525 0.37227 0.38687 0.498231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.09633236D-04 EMin= 9.69820694D-03 Quartic linear search produced a step of -0.03198. Iteration 1 RMS(Cart)= 0.01868081 RMS(Int)= 0.00028548 Iteration 2 RMS(Cart)= 0.00029137 RMS(Int)= 0.00010823 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010823 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 -0.00074 0.00049 -0.00359 -0.00311 2.04056 R2 2.05111 -0.00040 0.00012 -0.00116 -0.00104 2.05007 R3 2.68380 0.02104 -0.00061 0.00185 0.00125 2.68505 R4 2.28565 0.07672 0.00000 0.00000 0.00000 2.28565 R5 2.01977 -0.00050 -0.00011 -0.00101 -0.00112 2.01866 R6 2.68550 0.01894 0.00046 -0.00536 -0.00489 2.68061 R7 2.04531 -0.00096 0.00094 -0.00739 -0.00645 2.03886 R8 2.26036 0.07944 0.00000 0.00000 0.00000 2.26036 R9 2.05090 -0.00025 0.00023 -0.00185 -0.00162 2.04929 A1 1.92805 0.00005 -0.00052 0.00493 0.00441 1.93246 A2 2.01403 0.00040 -0.00002 0.00516 0.00506 2.01910 A3 1.48789 -0.00002 0.00048 -0.00371 -0.00314 1.48475 A4 2.14705 -0.00087 0.00144 -0.00973 -0.00811 2.13894 A5 2.49405 0.00094 -0.00147 0.00347 0.00201 2.49607 A6 1.28574 -0.00004 -0.00040 0.00238 0.00175 1.28749 A7 2.32590 -0.01762 -0.00065 0.00250 0.00196 2.32785 A8 1.63268 0.03513 0.00048 -0.00166 -0.00145 1.63123 A9 2.32438 -0.01750 0.00011 -0.00107 -0.00085 2.32353 A10 2.00468 0.00022 -0.00046 0.00570 0.00519 2.00987 A11 1.29173 0.00005 -0.00077 0.00494 0.00393 1.29566 A12 2.15035 -0.00027 -0.00042 -0.00231 -0.00263 2.14773 A13 1.48436 0.00088 0.00097 0.00423 0.00524 1.48960 A14 1.92147 -0.00011 0.00081 -0.00065 0.00014 1.92161 A15 2.50495 -0.00051 -0.00035 -0.00954 -0.00976 2.49519 A16 2.07289 -0.03514 0.00067 -0.00486 -0.00459 2.06830 D1 1.77576 0.00022 -0.00068 0.02336 0.02267 1.79843 D2 -1.34446 0.00010 0.00075 0.03442 0.03524 -1.30922 D3 -0.67414 0.00083 -0.00193 0.02046 0.01850 -0.65564 D4 2.48883 0.00071 -0.00050 0.03152 0.03107 2.51989 D5 3.10970 0.00001 -0.00032 0.01816 0.01783 3.12752 D6 -0.01052 -0.00011 0.00110 0.02922 0.03039 0.01987 D7 2.07748 -0.00011 -0.00162 -0.03326 -0.03483 2.04265 D8 -2.14352 0.00052 -0.00267 -0.02781 -0.03037 -2.17389 D9 0.01423 -0.00055 -0.00151 -0.03959 -0.04100 -0.02677 D10 -1.32632 -0.00088 -0.00203 -0.03486 -0.03688 -1.36320 D11 0.01062 0.00010 -0.00112 -0.02950 -0.03067 -0.02005 D12 2.52924 -0.00062 -0.00223 -0.03899 -0.04127 2.48797 D13 1.83662 -0.00100 -0.00056 -0.02389 -0.02442 1.81220 D14 -3.10963 -0.00002 0.00036 -0.01853 -0.01821 -3.12784 D15 -0.59101 -0.00074 -0.00075 -0.02802 -0.02881 -0.61982 D16 -0.01420 0.00054 0.00150 0.03947 0.04095 0.02675 D17 2.03886 0.00044 0.00082 0.04278 0.04362 2.08248 D18 -2.19235 0.00124 0.00350 0.04208 0.04563 -2.14672 Item Value Threshold Converged? Maximum Force 0.001925 0.000015 NO RMS Force 0.000639 0.000010 NO Maximum Displacement 0.046581 0.000060 NO RMS Displacement 0.018699 0.000040 NO Predicted change in Energy=-1.559541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953695 -0.454061 0.108911 2 1 0 -1.170424 -0.957934 -0.821220 3 1 0 -1.814540 -0.478988 0.768623 4 6 0 -0.096877 0.675282 0.012432 5 1 0 -0.267529 1.729579 0.033538 6 6 0 1.066637 -0.115293 -0.170379 7 1 0 1.465517 -0.559057 0.728528 8 1 0 0.165154 -0.889948 -0.036340 9 1 0 1.874254 0.166143 -0.837123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079816 0.000000 3 H 1.084849 1.780976 0.000000 4 C 1.420866 2.124823 2.203300 0.000000 5 H 2.290150 2.961175 2.794881 1.068228 0.000000 6 C 2.067488 2.477514 3.052078 1.418517 2.285854 7 H 2.499507 3.083667 3.281279 2.116001 2.953695 8 H 1.209512 1.550621 2.176246 1.587761 2.655941 9 H 3.045805 3.245591 4.074533 2.205975 2.790988 6 7 8 9 6 C 0.000000 7 H 1.078919 0.000000 8 H 1.196131 1.544492 0.000000 9 H 1.084435 1.773202 2.162777 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.035314 -0.273651 -0.007906 2 1 0 1.211651 -0.774280 0.932455 3 1 0 1.965332 -0.133890 -0.548674 4 6 0 0.000218 0.699699 -0.002793 5 1 0 -0.002458 1.767684 0.019813 6 6 0 -1.032103 -0.273112 0.009159 7 1 0 -1.235731 -0.737513 -0.943171 8 1 0 -0.006512 -0.887952 -0.020217 9 1 0 -1.952861 -0.151666 0.569030 --------------------------------------------------------------------- Rotational constants (GHZ): 33.2678592 13.0234201 10.2746652 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.6551355348 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006407 -0.000336 0.000830 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141381. 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) = -116.202720492 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.9974 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.093682410 0.040129615 0.015524796 2 1 -0.000401411 0.000059399 0.000226853 3 1 -0.000608646 0.000205835 -0.000353367 4 6 -0.004041845 -0.001411592 -0.003694410 5 1 -0.000305920 -0.000201114 0.001249387 6 6 0.079133424 0.063175042 -0.009050463 7 1 0.001084674 0.000084092 0.001747341 8 1 0.019032556 -0.102696937 -0.004961403 9 1 -0.000210422 0.000655661 -0.000688734 ------------------------------------------------------------------- Cartesian Forces: Max 0.102696937 RMS 0.034392086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079820227 RMS 0.019422147 Search for a local minimum. Step number 11 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.42D-05 DEPred=-1.56D-04 R= 2.83D-01 Trust test= 2.83D-01 RLast= 1.41D-01 DXMaxT set to 2.16D+00 ITU= 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.01088 0.01990 0.03199 0.03563 0.05106 Eigenvalues --- 0.06540 0.06625 0.08625 0.11123 0.12656 Eigenvalues --- 0.16140 0.19134 0.30428 0.34445 0.36065 Eigenvalues --- 0.36553 0.37252 0.39761 0.555221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.80212382D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58633 0.41367 Iteration 1 RMS(Cart)= 0.00705711 RMS(Int)= 0.00008755 Iteration 2 RMS(Cart)= 0.00008037 RMS(Int)= 0.00004726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004726 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04056 -0.00014 0.00129 -0.00267 -0.00139 2.03917 R2 2.05007 0.00026 0.00043 -0.00070 -0.00027 2.04980 R3 2.68505 0.01770 -0.00052 -0.00273 -0.00324 2.68181 R4 2.28565 0.07982 0.00000 0.00000 0.00000 2.28565 R5 2.01866 -0.00012 0.00046 -0.00114 -0.00068 2.01797 R6 2.68061 0.02345 0.00202 0.00306 0.00510 2.68571 R7 2.03886 0.00182 0.00267 -0.00370 -0.00104 2.03782 R8 2.26036 0.07695 0.00000 0.00000 0.00000 2.26036 R9 2.04929 0.00044 0.00067 -0.00101 -0.00035 2.04894 A1 1.93246 -0.00040 -0.00182 0.00149 -0.00033 1.93213 A2 2.01910 -0.00063 -0.00209 0.00577 0.00368 2.02278 A3 1.48475 0.00006 0.00130 -0.00806 -0.00677 1.47797 A4 2.13894 0.00064 0.00336 -0.00355 -0.00023 2.13871 A5 2.49607 0.00026 -0.00083 0.00331 0.00248 2.49855 A6 1.28749 -0.00007 -0.00072 0.00204 0.00135 1.28884 A7 2.32785 -0.01825 -0.00081 0.00023 -0.00075 2.32710 A8 1.63123 0.03549 0.00060 -0.00073 -0.00017 1.63106 A9 2.32353 -0.01722 0.00035 0.00131 0.00148 2.32501 A10 2.00987 0.00047 -0.00215 -0.00054 -0.00271 2.00716 A11 1.29566 -0.00137 -0.00163 0.00002 -0.00158 1.29408 A12 2.14773 -0.00044 0.00109 -0.00585 -0.00485 2.14287 A13 1.48960 0.00103 -0.00217 0.01824 0.01610 1.50570 A14 1.92161 0.00001 -0.00006 0.00276 0.00274 1.92435 A15 2.49519 0.00063 0.00404 -0.01191 -0.00794 2.48725 A16 2.06830 -0.03401 0.00190 -0.00107 0.00090 2.06920 D1 1.79843 -0.00004 -0.00938 0.02981 0.02042 1.81884 D2 -1.30922 -0.00061 -0.01458 0.00577 -0.00880 -1.31802 D3 -0.65564 0.00077 -0.00765 0.02317 0.01551 -0.64013 D4 2.51989 0.00020 -0.01285 -0.00086 -0.01371 2.50618 D5 3.12752 0.00026 -0.00737 0.01899 0.01159 3.13912 D6 0.01987 -0.00031 -0.01257 -0.00505 -0.01762 0.00225 D7 2.04265 0.00096 0.01441 0.01550 0.02991 2.07257 D8 -2.17389 0.00050 0.01256 0.00841 0.02095 -2.15294 D9 -0.02677 0.00165 0.01696 0.00678 0.02374 -0.00304 D10 -1.36320 0.00002 0.01525 -0.01657 -0.00130 -1.36450 D11 -0.02005 0.00029 0.01269 0.00508 0.01778 -0.00227 D12 2.48797 -0.00008 0.01707 -0.01233 0.00478 2.49276 D13 1.81220 -0.00051 0.01010 -0.04047 -0.03039 1.78181 D14 -3.12784 -0.00024 0.00753 -0.01882 -0.01131 -3.13915 D15 -0.61982 -0.00061 0.01192 -0.03623 -0.02431 -0.64412 D16 0.02675 -0.00169 -0.01694 -0.00682 -0.02373 0.00303 D17 2.08248 -0.00123 -0.01804 -0.01401 -0.03200 2.05047 D18 -2.14672 0.00066 -0.01888 0.01020 -0.00873 -2.15545 Item Value Threshold Converged? Maximum Force 0.003133 0.000015 NO RMS Force 0.000882 0.000010 NO Maximum Displacement 0.029130 0.000060 NO RMS Displacement 0.007047 0.000040 NO Predicted change in Energy=-1.220395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953408 -0.452899 0.107005 2 1 0 -1.175997 -0.961368 -0.818377 3 1 0 -1.808838 -0.477600 0.773502 4 6 0 -0.098033 0.674838 0.004362 5 1 0 -0.267342 1.728617 0.039327 6 6 0 1.068585 -0.118109 -0.169131 7 1 0 1.463377 -0.552124 0.735663 8 1 0 0.162906 -0.890571 -0.051755 9 1 0 1.877248 0.164938 -0.833625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079082 0.000000 3 H 1.084707 1.780056 0.000000 4 C 1.419152 2.125106 2.201487 0.000000 5 H 2.287855 2.966029 2.789734 1.067866 0.000000 6 C 2.068040 2.484100 3.049157 1.421218 2.288788 7 H 2.499181 3.090115 3.273282 2.116185 2.946532 8 H 1.209512 1.544468 2.177010 1.588000 2.655853 9 H 3.046165 3.254397 4.072216 2.205437 2.793994 6 7 8 9 6 C 0.000000 7 H 1.078370 0.000000 8 H 1.196131 1.557497 0.000000 9 H 1.084252 1.774297 2.159719 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.034651 -0.273307 -0.008943 2 1 0 1.218779 -0.776583 0.927661 3 1 0 1.959599 -0.135559 -0.558567 4 6 0 0.001600 0.699658 0.002859 5 1 0 0.000714 1.767497 0.010437 6 6 0 -1.033324 -0.274392 0.007559 7 1 0 -1.235651 -0.729040 -0.949124 8 1 0 -0.006835 -0.888297 -0.005490 9 1 0 -1.954166 -0.149775 0.566238 --------------------------------------------------------------------- Rotational constants (GHZ): 33.2545614 13.0157209 10.2725521 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.6455694348 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.73D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000728 -0.000348 0.000314 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141381. 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) = -116.202868734 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.095487376 0.041338455 0.015857797 2 1 -0.000202462 -0.000394626 -0.000373158 3 1 -0.001022557 0.000404525 -0.000633023 4 6 -0.003599651 -0.002001417 -0.001069102 5 1 -0.000317181 0.000061039 0.000905687 6 6 0.076388369 0.062700859 -0.010554660 7 1 0.000766710 -0.000490839 0.001736288 8 1 0.023276046 -0.101957165 -0.005152254 9 1 0.000198102 0.000339169 -0.000717574 ------------------------------------------------------------------- Cartesian Forces: Max 0.101957165 RMS 0.034397045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081923290 RMS 0.019370749 Search for a local minimum. Step number 12 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.48D-04 DEPred=-1.22D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 3.6342D+00 2.5782D-01 Trust test= 1.21D+00 RLast= 8.59D-02 DXMaxT set to 2.16D+00 ITU= 1 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00544 0.02365 0.03207 0.03659 0.05355 Eigenvalues --- 0.05914 0.06481 0.08325 0.11206 0.13113 Eigenvalues --- 0.15975 0.19085 0.30087 0.34714 0.36029 Eigenvalues --- 0.36541 0.37291 0.40371 0.573261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.54328587D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63706 -0.43147 -0.20559 Iteration 1 RMS(Cart)= 0.01868791 RMS(Int)= 0.00034780 Iteration 2 RMS(Cart)= 0.00028514 RMS(Int)= 0.00015381 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015381 Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03917 0.00055 -0.00152 0.00019 -0.00133 2.03784 R2 2.04980 0.00041 -0.00038 0.00025 -0.00014 2.04966 R3 2.68181 0.01742 -0.00181 -0.01467 -0.01646 2.66535 R4 2.28565 0.08192 0.00000 0.00000 0.00000 2.28565 R5 2.01797 0.00014 -0.00066 -0.00003 -0.00069 2.01728 R6 2.68571 0.02333 0.00225 0.01586 0.01821 2.70392 R7 2.03782 0.00194 -0.00199 0.00120 -0.00079 2.03704 R8 2.26036 0.07434 0.00000 0.00000 0.00000 2.26036 R9 2.04894 0.00068 -0.00055 -0.00023 -0.00078 2.04816 A1 1.93213 -0.00039 0.00070 -0.00145 -0.00078 1.93136 A2 2.02278 -0.00016 0.00339 0.00935 0.01267 2.03545 A3 1.47797 0.00014 -0.00496 -0.02471 -0.02959 1.44838 A4 2.13871 0.00032 -0.00181 0.00259 0.00062 2.13933 A5 2.49855 0.00082 0.00199 0.00629 0.00827 2.50682 A6 1.28884 -0.00068 0.00122 0.00661 0.00779 1.29664 A7 2.32710 -0.01813 -0.00008 -0.00338 -0.00386 2.32325 A8 1.63106 0.03541 -0.00041 -0.00124 -0.00178 1.62928 A9 2.32501 -0.01728 0.00077 0.00472 0.00506 2.33007 A10 2.00716 -0.00008 -0.00066 -0.01301 -0.01370 1.99345 A11 1.29408 -0.00069 -0.00020 -0.00409 -0.00437 1.28971 A12 2.14287 0.00009 -0.00363 0.00250 -0.00155 2.14132 A13 1.50570 0.00037 0.01133 0.01726 0.02878 1.53448 A14 1.92435 0.00006 0.00177 0.00695 0.00898 1.93332 A15 2.48725 0.00018 -0.00707 -0.01450 -0.02159 2.46566 A16 2.06920 -0.03404 -0.00037 -0.00131 -0.00164 2.06756 D1 1.81884 0.00020 0.01767 0.05664 0.07424 1.89308 D2 -1.31802 0.00010 0.00164 0.03367 0.03544 -1.28258 D3 -0.64013 0.00070 0.01368 0.04039 0.05396 -0.58618 D4 2.50618 0.00060 -0.00235 0.01743 0.01516 2.52135 D5 3.13912 0.00003 0.01105 0.02710 0.03798 -3.10609 D6 0.00225 -0.00007 -0.00498 0.00413 -0.00081 0.00143 D7 2.07257 0.00019 0.01190 0.01214 0.02405 2.09662 D8 -2.15294 0.00020 0.00710 -0.02273 -0.01571 -2.16865 D9 -0.00304 0.00023 0.00669 -0.00559 0.00109 -0.00195 D10 -1.36450 -0.00003 -0.00841 -0.02724 -0.03560 -1.40010 D11 -0.00227 0.00006 0.00502 -0.00418 0.00082 -0.00145 D12 2.49276 -0.00015 -0.00544 -0.02417 -0.02952 2.46324 D13 1.78181 -0.00012 -0.02438 -0.05013 -0.07460 1.70720 D14 -3.13915 -0.00003 -0.01095 -0.02706 -0.03819 3.10585 D15 -0.64412 -0.00025 -0.02141 -0.04705 -0.06852 -0.71265 D16 0.00303 -0.00024 -0.00670 0.00555 -0.00110 0.00192 D17 2.05047 -0.00030 -0.01142 -0.01347 -0.02470 2.02577 D18 -2.15545 0.00046 0.00382 0.01451 0.01794 -2.13751 Item Value Threshold Converged? Maximum Force 0.003041 0.000015 NO RMS Force 0.000744 0.000010 NO Maximum Displacement 0.063748 0.000060 NO RMS Displacement 0.018673 0.000040 NO Predicted change in Energy=-1.203426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953724 -0.444043 0.102101 2 1 0 -1.156430 -0.978066 -0.812572 3 1 0 -1.818007 -0.465116 0.757086 4 6 0 -0.101927 0.675906 0.004613 5 1 0 -0.269323 1.727975 0.073061 6 6 0 1.070293 -0.125600 -0.170961 7 1 0 1.471645 -0.528552 0.744751 8 1 0 0.158606 -0.891520 -0.057283 9 1 0 1.867363 0.144739 -0.853824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078377 0.000000 3 H 1.084635 1.778940 0.000000 4 C 1.410443 2.124945 2.193873 0.000000 5 H 2.277480 2.982275 2.770553 1.067500 0.000000 6 C 2.067031 2.469141 3.052674 1.430852 2.299969 7 H 2.510490 3.087733 3.290287 2.115338 2.928149 8 H 1.209512 1.518971 2.179912 1.590137 2.657418 9 H 3.036279 3.225789 4.068035 2.212952 2.816235 6 7 8 9 6 C 0.000000 7 H 1.077953 0.000000 8 H 1.196131 1.580846 0.000000 9 H 1.083839 1.779144 2.151316 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.029692 -0.276321 -0.011275 2 1 0 1.194735 -0.826702 0.901269 3 1 0 1.962367 -0.134074 -0.546361 4 6 0 0.012651 0.700556 0.014957 5 1 0 0.025988 1.767957 0.009229 6 6 0 -1.037282 -0.271474 0.003227 7 1 0 -1.255032 -0.675373 -0.972186 8 1 0 -0.013120 -0.889036 -0.017683 9 1 0 -1.945307 -0.159344 0.584280 --------------------------------------------------------------------- Rotational constants (GHZ): 33.1837990 13.0324460 10.2785772 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.6515043216 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.75D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009124 -0.000050 0.004396 Ang= -1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141353. 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) = -116.203063746 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.103347934 0.045566024 0.016886266 2 1 -0.000837327 -0.000703173 -0.000491276 3 1 -0.001533925 0.000654711 -0.000817263 4 6 -0.003727164 -0.003046105 0.000229021 5 1 -0.000307316 0.000238574 0.000571218 6 6 0.069585533 0.056640838 -0.011071095 7 1 0.000964945 -0.000671996 0.001847993 8 1 0.038622041 -0.098901837 -0.006882024 9 1 0.000581147 0.000222964 -0.000272840 ------------------------------------------------------------------- Cartesian Forces: Max 0.103347934 RMS 0.034731536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090791718 RMS 0.019604789 Search for a local minimum. Step number 13 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.95D-04 DEPred=-1.20D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 3.6342D+00 5.2284D-01 Trust test= 1.62D+00 RLast= 1.74D-01 DXMaxT set to 2.16D+00 ITU= 1 1 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.02301 0.03188 0.03693 0.05098 Eigenvalues --- 0.05912 0.06590 0.08594 0.11232 0.14289 Eigenvalues --- 0.15997 0.21051 0.29915 0.34872 0.36071 Eigenvalues --- 0.36556 0.37593 0.40057 0.628181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.87396243D-04. EnCoef did 3 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.91640 0.00000 0.05587 0.02773 Iteration 1 RMS(Cart)= 0.05934919 RMS(Int)= 0.00456254 Iteration 2 RMS(Cart)= 0.00333571 RMS(Int)= 0.00104178 Iteration 3 RMS(Cart)= 0.00001272 RMS(Int)= 0.00104168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104168 Iteration 1 RMS(Cart)= 0.00007057 RMS(Int)= 0.00003300 Iteration 2 RMS(Cart)= 0.00001681 RMS(Int)= 0.00003584 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00003726 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03784 0.00092 0.00031 -0.00180 -0.00149 2.03635 R2 2.04966 0.00072 0.00006 0.00238 0.00244 2.05210 R3 2.66535 0.01586 0.00161 -0.05154 -0.04974 2.61561 R4 2.28565 0.09079 0.00000 0.00000 0.00000 2.28565 R5 2.01728 0.00032 0.00015 -0.00157 -0.00142 2.01586 R6 2.70392 0.02457 -0.00181 0.05832 0.05699 2.76091 R7 2.03704 0.00218 0.00033 0.00087 0.00121 2.03824 R8 2.26036 0.06586 0.00000 0.00000 0.00000 2.26036 R9 2.04816 0.00065 0.00014 -0.00217 -0.00203 2.04613 A1 1.93136 -0.00107 -0.00003 -0.01227 -0.01113 1.92023 A2 2.03545 -0.00005 -0.00151 0.04955 0.04762 2.08307 A3 1.44838 0.00125 0.00313 -0.08750 -0.08260 1.36578 A4 2.13933 0.00123 0.00019 -0.00671 -0.00863 2.13070 A5 2.50682 0.00187 -0.00095 0.04572 0.04504 2.55186 A6 1.29664 -0.00316 -0.00081 0.01897 0.01796 1.31459 A7 2.32325 -0.01829 0.00033 -0.01403 -0.01575 2.30750 A8 1.62928 0.03588 0.00020 -0.00151 -0.00157 1.62771 A9 2.33007 -0.01758 -0.00052 0.01190 0.00872 2.33879 A10 1.99345 -0.00001 0.00123 -0.04418 -0.04279 1.95066 A11 1.28971 0.00092 0.00039 -0.01964 -0.01956 1.27015 A12 2.14132 -0.00034 0.00061 -0.00014 -0.00223 2.13910 A13 1.53448 -0.00022 -0.00390 0.09552 0.09242 1.62689 A14 1.93332 0.00000 -0.00098 0.02006 0.02014 1.95346 A15 2.46566 -0.00018 0.00274 -0.06088 -0.05801 2.40765 A16 2.06756 -0.03364 0.00019 0.00217 0.00306 2.07062 D1 1.89308 0.00024 -0.00854 0.22858 0.21969 2.11277 D2 -1.28258 0.00068 -0.00320 0.12256 0.12029 -1.16229 D3 -0.58618 0.00048 -0.00632 0.18100 0.17360 -0.41258 D4 2.52135 0.00092 -0.00098 0.07498 0.07420 2.59555 D5 -3.10609 -0.00015 -0.00464 0.11299 0.10719 -2.99890 D6 0.00143 0.00029 0.00070 0.00697 0.00779 0.00923 D7 2.09662 0.00011 -0.00355 0.07311 0.07031 2.16693 D8 -2.16865 0.00099 0.00040 -0.05161 -0.05315 -2.22180 D9 -0.00195 -0.00032 -0.00094 -0.00951 -0.01087 -0.01282 D10 -1.40010 -0.00053 0.00411 -0.12410 -0.11953 -1.51963 D11 -0.00145 -0.00031 -0.00070 -0.00708 -0.00800 -0.00945 D12 2.46324 -0.00003 0.00321 -0.09540 -0.09172 2.37152 D13 1.70720 -0.00010 0.00946 -0.23165 -0.22270 1.48451 D14 3.10585 0.00012 0.00464 -0.11462 -0.11116 2.99469 D15 -0.71265 0.00040 0.00856 -0.20294 -0.19489 -0.90753 D16 0.00192 0.00030 0.00094 0.00934 0.01038 0.01230 D17 2.02577 0.00020 0.00353 -0.06614 -0.06215 1.96362 D18 -2.13751 -0.00024 -0.00204 0.06267 0.05826 -2.07926 Item Value Threshold Converged? Maximum Force 0.003293 0.000015 NO RMS Force 0.000865 0.000010 NO Maximum Displacement 0.202150 0.000060 NO RMS Displacement 0.060565 0.000040 NO Predicted change in Energy=-3.817497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955765 -0.420322 0.086927 2 1 0 -1.101025 -1.034445 -0.786544 3 1 0 -1.857693 -0.414777 0.691685 4 6 0 -0.113225 0.675361 0.013433 5 1 0 -0.275246 1.716485 0.180034 6 6 0 1.078004 -0.148523 -0.178237 7 1 0 1.509298 -0.452961 0.762327 8 1 0 0.147166 -0.891695 -0.068858 9 1 0 1.836985 0.086598 -0.913794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077590 0.000000 3 H 1.085927 1.772483 0.000000 4 C 1.384122 2.130528 2.166009 0.000000 5 H 2.244486 3.030479 2.703369 1.066746 0.000000 6 C 2.068913 2.429622 3.073430 1.461009 2.331930 7 H 2.556124 3.090455 3.367949 2.113418 2.868826 8 H 1.209512 1.446870 2.196665 1.590672 2.653862 9 H 3.009629 3.147195 4.059506 2.238239 2.883490 6 7 8 9 6 C 0.000000 7 H 1.078591 0.000000 8 H 1.196131 1.654920 0.000000 9 H 1.082764 1.791057 2.127549 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.016265 -0.287320 -0.020053 2 1 0 1.123585 -0.981101 0.797474 3 1 0 1.979170 -0.117732 -0.492590 4 6 0 0.047849 0.699121 0.049949 5 1 0 0.105371 1.763727 0.014556 6 6 0 -1.052437 -0.260348 -0.007825 7 1 0 -1.324965 -0.495597 -1.024558 8 1 0 -0.034140 -0.885270 -0.065034 9 1 0 -1.919080 -0.192743 0.637727 --------------------------------------------------------------------- Rotational constants (GHZ): 33.1694458 13.0208959 10.2561313 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.6328464838 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.87D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 -0.029966 -0.001041 0.013950 Ang= -3.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141323. 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) = -116.203465433 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.131051274 0.059294139 0.019731408 2 1 -0.001994278 -0.001049704 -0.000115490 3 1 -0.001698502 0.000705264 -0.001069890 4 6 -0.003693405 -0.005667625 0.001344855 5 1 -0.000445865 0.000772042 -0.000232043 6 6 0.051383617 0.038669117 -0.009557537 7 1 0.001200346 -0.001565993 0.001077101 8 1 0.085374781 -0.091664816 -0.011805541 9 1 0.000924581 0.000507576 0.000627138 ------------------------------------------------------------------- Cartesian Forces: Max 0.131051274 RMS 0.039063929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118400531 RMS 0.021642587 Search for a local minimum. Step number 14 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.02D-04 DEPred=-3.82D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 3.6342D+00 1.5878D+00 Trust test= 1.05D+00 RLast= 5.29D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 0 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.02335 0.03160 0.03466 0.05006 Eigenvalues --- 0.05837 0.06535 0.08658 0.11317 0.14430 Eigenvalues --- 0.15547 0.21718 0.30024 0.34855 0.36073 Eigenvalues --- 0.36556 0.37682 0.39892 0.588971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53183644D-04 EMin= 2.04992742D-03 Quartic linear search produced a step of 0.01885. Iteration 1 RMS(Cart)= 0.01384901 RMS(Int)= 0.00018850 Iteration 2 RMS(Cart)= 0.00015693 RMS(Int)= 0.00008512 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008512 Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03635 0.00096 -0.00003 0.00107 0.00104 2.03739 R2 2.05210 0.00082 0.00005 0.00172 0.00176 2.05387 R3 2.61561 0.01195 -0.00094 -0.00869 -0.00964 2.60597 R4 2.28565 0.11840 0.00000 0.00000 0.00000 2.28565 R5 2.01586 0.00078 -0.00003 0.00115 0.00112 2.01698 R6 2.76091 0.02911 0.00107 0.01145 0.01259 2.77350 R7 2.03824 0.00186 0.00002 0.00252 0.00254 2.04078 R8 2.26036 0.04107 0.00000 0.00000 0.00000 2.26036 R9 2.04613 0.00033 -0.00004 -0.00024 -0.00028 2.04585 A1 1.92023 -0.00280 -0.00021 -0.00971 -0.00978 1.91044 A2 2.08307 -0.00094 0.00090 0.01515 0.01599 2.09906 A3 1.36578 0.00454 -0.00156 -0.00448 -0.00577 1.36001 A4 2.13070 0.00488 -0.00016 -0.00643 -0.00666 2.12404 A5 2.55186 0.00441 0.00085 0.02367 0.02457 2.57643 A6 1.31459 -0.01043 0.00034 -0.00586 -0.00552 1.30907 A7 2.30750 -0.01900 -0.00030 -0.00854 -0.00900 2.29850 A8 1.62771 0.03736 -0.00003 0.00637 0.00628 1.63399 A9 2.33879 -0.01812 0.00016 -0.00104 -0.00109 2.33771 A10 1.95066 0.00091 -0.00081 0.00619 0.00544 1.95610 A11 1.27015 0.00604 -0.00037 -0.01268 -0.01302 1.25713 A12 2.13910 -0.00240 -0.00004 -0.00382 -0.00402 2.13508 A13 1.62689 -0.00189 0.00174 0.01195 0.01368 1.64057 A14 1.95346 0.00000 0.00038 0.00036 0.00076 1.95422 A15 2.40765 -0.00115 -0.00109 -0.00153 -0.00275 2.40489 A16 2.07062 -0.03298 0.00006 0.01216 0.01224 2.08287 D1 2.11277 0.00072 0.00414 0.04123 0.04537 2.15815 D2 -1.16229 0.00230 0.00227 0.01834 0.02073 -1.14156 D3 -0.41258 -0.00042 0.00327 0.04611 0.04930 -0.36328 D4 2.59555 0.00117 0.00140 0.02322 0.02465 2.62020 D5 -2.99890 -0.00060 0.00202 0.02345 0.02536 -2.97354 D6 0.00923 0.00099 0.00015 0.00056 0.00072 0.00995 D7 2.16693 0.00037 0.00133 0.02072 0.02210 2.18903 D8 -2.22180 0.00335 -0.00100 0.00296 0.00184 -2.21996 D9 -0.01282 -0.00102 -0.00020 -0.00091 -0.00115 -0.01397 D10 -1.51963 -0.00139 -0.00225 -0.00669 -0.00890 -1.52853 D11 -0.00945 -0.00129 -0.00015 -0.00060 -0.00077 -0.01021 D12 2.37152 0.00042 -0.00173 -0.01090 -0.01253 2.35898 D13 1.48451 0.00029 -0.00420 -0.03120 -0.03545 1.44905 D14 2.99469 0.00038 -0.00210 -0.02512 -0.02732 2.96737 D15 -0.90753 0.00210 -0.00367 -0.03542 -0.03909 -0.94662 D16 0.01230 0.00085 0.00020 0.00081 0.00103 0.01333 D17 1.96362 0.00201 -0.00117 0.00439 0.00319 1.96681 D18 -2.07926 -0.00183 0.00110 0.02100 0.02199 -2.05726 Item Value Threshold Converged? Maximum Force 0.003616 0.000015 NO RMS Force 0.001261 0.000010 NO Maximum Displacement 0.037709 0.000060 NO RMS Displacement 0.013866 0.000040 NO Predicted change in Energy=-1.492034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957676 -0.417685 0.084827 2 1 0 -1.099145 -1.052954 -0.774711 3 1 0 -1.871342 -0.395564 0.673039 4 6 0 -0.115797 0.672144 0.012637 5 1 0 -0.280290 1.709959 0.199989 6 6 0 1.084511 -0.150475 -0.178739 7 1 0 1.525410 -0.449818 0.760550 8 1 0 0.147147 -0.885318 -0.068815 9 1 0 1.835679 0.085435 -0.921805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078140 0.000000 3 H 1.086861 1.767605 0.000000 4 C 1.379022 2.136084 2.158256 0.000000 5 H 2.235841 3.042080 2.681128 1.067341 0.000000 6 C 2.076390 2.436802 3.085881 1.467674 2.338233 7 H 2.573587 3.099853 3.398312 2.124085 2.870439 8 H 1.209512 1.442094 2.205561 1.581601 2.643940 9 H 3.011523 3.151311 4.064098 2.241801 2.893929 6 7 8 9 6 C 0.000000 7 H 1.079936 0.000000 8 H 1.196131 1.666468 0.000000 9 H 1.082615 1.792507 2.126287 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.016225 -0.290149 -0.022513 2 1 0 1.121411 -1.010478 0.772753 3 1 0 1.986820 -0.107266 -0.476128 4 6 0 0.055459 0.696026 0.055507 5 1 0 0.124741 1.760050 0.007854 6 6 0 -1.059836 -0.255846 -0.008717 7 1 0 -1.346189 -0.477507 -1.026131 8 1 0 -0.039921 -0.877555 -0.071802 9 1 0 -1.917955 -0.187435 0.647794 --------------------------------------------------------------------- Rotational constants (GHZ): 33.3432163 12.9381612 10.2082499 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.5675834230 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003948 -0.000790 0.002888 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141337. 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) = -116.203669951 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.136525685 0.061328321 0.018964652 2 1 -0.000851851 -0.000818162 0.000101330 3 1 -0.000942277 0.000439104 -0.000611417 4 6 -0.002276032 -0.004973245 0.003207128 5 1 -0.000355484 0.000724999 -0.000821814 6 6 0.046829804 0.035463591 -0.008941464 7 1 0.000392508 -0.000308146 0.000623144 8 1 0.093079121 -0.092088961 -0.013189604 9 1 0.000649897 0.000232499 0.000668044 ------------------------------------------------------------------- Cartesian Forces: Max 0.136525685 RMS 0.040209978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122096169 RMS 0.021959233 Search for a local minimum. Step number 15 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -2.05D-04 DEPred=-1.49D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.6342D+00 3.4120D-01 Trust test= 1.37D+00 RLast= 1.14D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 0 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.02334 0.03272 0.04096 0.05043 Eigenvalues --- 0.05361 0.05876 0.08662 0.11380 0.13499 Eigenvalues --- 0.15354 0.18939 0.27835 0.34806 0.35985 Eigenvalues --- 0.36558 0.37430 0.40420 0.475361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.27614404D-04 EMin= 1.69104975D-03 Quartic linear search produced a step of 0.94603. Iteration 1 RMS(Cart)= 0.03875189 RMS(Int)= 0.00139709 Iteration 2 RMS(Cart)= 0.00123215 RMS(Int)= 0.00058539 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00058539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058539 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03739 0.00051 0.00098 -0.00076 0.00022 2.03761 R2 2.05387 0.00047 0.00167 0.00128 0.00295 2.05682 R3 2.60597 0.01191 -0.00912 -0.02572 -0.03504 2.57093 R4 2.28565 0.12210 0.00000 0.00000 0.00000 2.28565 R5 2.01698 0.00062 0.00106 0.00093 0.00199 2.01898 R6 2.77350 0.02881 0.01192 0.02404 0.03620 2.80971 R7 2.04078 0.00079 0.00240 0.00029 0.00269 2.04348 R8 2.26036 0.03658 0.00000 0.00000 0.00000 2.26036 R9 2.04585 0.00004 -0.00027 -0.00219 -0.00246 2.04339 A1 1.91044 -0.00226 -0.00926 -0.00832 -0.01632 1.89413 A2 2.09906 -0.00148 0.01513 0.03019 0.04461 2.14367 A3 1.36001 0.00414 -0.00545 -0.03485 -0.03779 1.32223 A4 2.12404 0.00525 -0.00630 -0.00611 -0.01318 2.11086 A5 2.57643 0.00402 0.02324 0.02721 0.05084 2.62727 A6 1.30907 -0.01057 -0.00522 0.00175 -0.00358 1.30549 A7 2.29850 -0.01848 -0.00851 -0.00901 -0.01780 2.28069 A8 1.63399 0.03677 0.00594 0.00521 0.01093 1.64491 A9 2.33771 -0.01790 -0.00103 0.00170 0.00017 2.33788 A10 1.95610 0.00008 0.00514 -0.02284 -0.01719 1.93891 A11 1.25713 0.00817 -0.01232 -0.01536 -0.02762 1.22951 A12 2.13508 -0.00308 -0.00380 0.00178 -0.00290 2.13218 A13 1.64057 -0.00220 0.01294 0.04042 0.05296 1.69354 A14 1.95422 0.00061 0.00072 0.00299 0.00352 1.95775 A15 2.40489 -0.00190 -0.00260 -0.01243 -0.01553 2.38936 A16 2.08287 -0.03440 0.01158 0.00814 0.01984 2.10270 D1 2.15815 0.00095 0.04292 0.08188 0.12513 2.28327 D2 -1.14156 0.00305 0.01961 0.06989 0.09024 -1.05132 D3 -0.36328 -0.00109 0.04664 0.05493 0.10105 -0.26223 D4 2.62020 0.00101 0.02332 0.04294 0.06616 2.68636 D5 -2.97354 -0.00093 0.02400 0.02178 0.04533 -2.92821 D6 0.00995 0.00117 0.00068 0.00979 0.01044 0.02038 D7 2.18903 -0.00008 0.02091 0.03650 0.05803 2.24706 D8 -2.21996 0.00331 0.00174 -0.02712 -0.02649 -2.24645 D9 -0.01397 -0.00126 -0.00109 -0.01394 -0.01535 -0.02932 D10 -1.52853 -0.00246 -0.00842 -0.05732 -0.06564 -1.59416 D11 -0.01021 -0.00152 -0.00072 -0.01011 -0.01089 -0.02111 D12 2.35898 0.00032 -0.01186 -0.03349 -0.04507 2.31391 D13 1.44905 -0.00015 -0.03354 -0.07137 -0.10509 1.34397 D14 2.96737 0.00079 -0.02585 -0.02416 -0.05034 2.91702 D15 -0.94662 0.00264 -0.03698 -0.04753 -0.08452 -1.03114 D16 0.01333 0.00105 0.00098 0.01312 0.01414 0.02747 D17 1.96681 0.00139 0.00302 -0.02307 -0.02060 1.94621 D18 -2.05726 -0.00268 0.02081 0.02991 0.05024 -2.00703 Item Value Threshold Converged? Maximum Force 0.003245 0.000015 NO RMS Force 0.000838 0.000010 NO Maximum Displacement 0.114714 0.000060 NO RMS Displacement 0.038781 0.000040 NO Predicted change in Energy=-2.119608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962168 -0.404626 0.075695 2 1 0 -1.078028 -1.097286 -0.742498 3 1 0 -1.903860 -0.350271 0.618765 4 6 0 -0.121839 0.664046 0.023842 5 1 0 -0.287847 1.692547 0.260693 6 6 0 1.095785 -0.163358 -0.184639 7 1 0 1.560484 -0.416394 0.758426 8 1 0 0.141621 -0.876083 -0.073624 9 1 0 1.824349 0.067147 -0.949687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078259 0.000000 3 H 1.088422 1.758712 0.000000 4 C 1.360479 2.145662 2.135035 0.000000 5 H 2.210672 3.068215 2.629224 1.068396 0.000000 6 C 2.088337 2.430820 3.110991 1.486832 2.357359 7 H 2.613433 3.110970 3.467789 2.130064 2.848104 8 H 1.209512 1.408498 2.222583 1.565538 2.625657 9 H 3.006436 3.134106 4.066181 2.256479 2.927169 6 7 8 9 6 C 0.000000 7 H 1.081362 0.000000 8 H 1.196131 1.707862 0.000000 9 H 1.081313 1.794738 2.118666 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.012423 -0.295479 -0.027311 2 1 0 1.091586 -1.098727 0.687649 3 1 0 2.003846 -0.088248 -0.425807 4 6 0 0.077611 0.688244 0.069221 5 1 0 0.176057 1.750512 0.011195 6 6 0 -1.075294 -0.247177 -0.011193 7 1 0 -1.397517 -0.380570 -1.034776 8 1 0 -0.053437 -0.862819 -0.097930 9 1 0 -1.908972 -0.193674 0.675361 --------------------------------------------------------------------- Rotational constants (GHZ): 33.7631388 12.8157335 10.1328140 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.5294747281 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.92D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.016137 -0.001566 0.008363 Ang= -2.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141337. 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) = -116.203895038 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.155938382 0.065328142 0.019716533 2 1 0.000015400 -0.000531910 0.000564301 3 1 -0.000090578 0.000268409 -0.000115680 4 6 0.001741669 -0.001091917 0.002709999 5 1 -0.000274432 0.000394224 -0.001133205 6 6 0.035485514 0.027147135 -0.004630108 7 1 0.000304645 -0.000222215 -0.000105486 8 1 0.118715742 -0.091399218 -0.017011355 9 1 0.000040422 0.000107350 0.000005001 ------------------------------------------------------------------- Cartesian Forces: Max 0.155938382 RMS 0.044614186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136744689 RMS 0.023734640 Search for a local minimum. Step number 16 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -2.25D-04 DEPred=-2.12D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 3.6342D+00 8.9579D-01 Trust test= 1.06D+00 RLast= 2.99D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00236 0.02321 0.02629 0.03352 0.04747 Eigenvalues --- 0.05437 0.05803 0.08494 0.11267 0.13418 Eigenvalues --- 0.15107 0.18070 0.27902 0.34831 0.35999 Eigenvalues --- 0.36558 0.37402 0.40393 0.486541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-7.87583903D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19869 -0.19869 Iteration 1 RMS(Cart)= 0.01086684 RMS(Int)= 0.00019863 Iteration 2 RMS(Cart)= 0.00011446 RMS(Int)= 0.00015703 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015703 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03761 -0.00009 0.00004 -0.00002 0.00002 2.03764 R2 2.05682 0.00003 0.00059 0.00051 0.00110 2.05792 R3 2.57093 0.01449 -0.00696 0.00334 -0.00372 2.56721 R4 2.28565 0.13674 0.00000 0.00000 0.00000 2.28565 R5 2.01898 0.00017 0.00040 0.00074 0.00114 2.02012 R6 2.80971 0.03037 0.00719 -0.00362 0.00363 2.81334 R7 2.04348 0.00009 0.00054 0.00120 0.00174 2.04521 R8 2.26036 0.02365 0.00000 0.00000 0.00000 2.26036 R9 2.04339 0.00005 -0.00049 0.00031 -0.00018 2.04321 A1 1.89413 -0.00240 -0.00324 -0.00242 -0.00541 1.88872 A2 2.14367 -0.00322 0.00886 0.00776 0.01635 2.16002 A3 1.32223 0.00501 -0.00751 0.00276 -0.00396 1.31827 A4 2.11086 0.00754 -0.00262 -0.00309 -0.00577 2.10509 A5 2.62727 0.00457 0.01010 0.01053 0.02065 2.64792 A6 1.30549 -0.01346 -0.00071 -0.00856 -0.00921 1.29629 A7 2.28069 -0.01795 -0.00354 -0.00145 -0.00504 2.27565 A8 1.64491 0.03600 0.00217 0.00560 0.00763 1.65255 A9 2.33788 -0.01742 0.00003 -0.00003 -0.00003 2.33786 A10 1.93891 0.00058 -0.00342 0.00798 0.00469 1.94360 A11 1.22951 0.01321 -0.00549 -0.00573 -0.01118 1.21833 A12 2.13218 -0.00556 -0.00058 -0.00216 -0.00290 2.12929 A13 1.69354 -0.00302 0.01052 0.00044 0.01090 1.70444 A14 1.95775 0.00132 0.00070 -0.00373 -0.00309 1.95466 A15 2.38936 -0.00347 -0.00309 0.00531 0.00203 2.39139 A16 2.10270 -0.03581 0.00394 0.00858 0.01251 2.11522 D1 2.28327 0.00150 0.02486 -0.00928 0.01576 2.29904 D2 -1.05132 0.00415 0.01793 0.01085 0.02901 -1.02231 D3 -0.26223 -0.00171 0.02008 -0.01299 0.00705 -0.25518 D4 2.68636 0.00093 0.01314 0.00714 0.02030 2.70666 D5 -2.92821 -0.00143 0.00901 -0.01820 -0.00928 -2.93749 D6 0.02038 0.00121 0.00207 0.00193 0.00397 0.02435 D7 2.24706 -0.00013 0.01153 0.00953 0.02117 2.26823 D8 -2.24645 0.00440 -0.00526 0.01086 0.00544 -2.24101 D9 -0.02932 -0.00106 -0.00305 -0.00287 -0.00599 -0.03531 D10 -1.59416 -0.00359 -0.01304 0.00255 -0.01047 -1.60464 D11 -0.02111 -0.00212 -0.00216 -0.00199 -0.00414 -0.02525 D12 2.31391 0.00015 -0.00896 0.00103 -0.00786 2.30605 D13 1.34397 -0.00052 -0.02088 0.02355 0.00268 1.34665 D14 2.91702 0.00095 -0.01000 0.01901 0.00901 2.92604 D15 -1.03114 0.00323 -0.01679 0.02203 0.00530 -1.02585 D16 0.02747 0.00062 0.00281 0.00275 0.00557 0.03305 D17 1.94621 0.00227 -0.00409 0.01106 0.00681 1.95302 D18 -2.00703 -0.00416 0.00998 0.01103 0.02094 -1.98609 Item Value Threshold Converged? Maximum Force 0.000786 0.000015 NO RMS Force 0.000354 0.000010 NO Maximum Displacement 0.029165 0.000060 NO RMS Displacement 0.010872 0.000040 NO Predicted change in Energy=-6.013820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965869 -0.403450 0.073857 2 1 0 -1.078048 -1.112648 -0.730582 3 1 0 -1.915120 -0.336311 0.603332 4 6 0 -0.121035 0.659543 0.030836 5 1 0 -0.289705 1.688348 0.267207 6 6 0 1.100101 -0.164335 -0.184676 7 1 0 1.574621 -0.418898 0.754132 8 1 0 0.140304 -0.869590 -0.074514 9 1 0 1.823248 0.073064 -0.952618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078271 0.000000 3 H 1.089004 1.755766 0.000000 4 C 1.358510 2.153206 2.130310 0.000000 5 H 2.206853 3.076141 2.618052 1.069000 0.000000 6 C 2.095769 2.437549 3.121233 1.488755 2.359702 7 H 2.630039 3.118063 3.493974 2.135753 2.855397 8 H 1.209512 1.404950 2.229043 1.554877 2.616243 9 H 3.009965 3.142090 4.069885 2.256408 2.926036 6 7 8 9 6 C 0.000000 7 H 1.082281 0.000000 8 H 1.196132 1.716695 0.000000 9 H 1.081219 1.793554 2.119425 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.015275 -0.295206 -0.027411 2 1 0 1.093826 -1.117526 0.665617 3 1 0 2.011035 -0.076216 -0.410077 4 6 0 0.079464 0.685031 0.067158 5 1 0 0.182203 1.747889 0.016782 6 6 0 -1.079842 -0.245776 -0.010302 7 1 0 -1.414244 -0.374783 -1.031510 8 1 0 -0.054420 -0.855003 -0.100214 9 1 0 -1.907778 -0.188649 0.682729 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9783903 12.7422324 10.0889055 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4866706289 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.89D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002028 -0.000662 0.000725 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141337. 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) = -116.203952304 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.158137834 0.066957346 0.020307688 2 1 0.000810558 -0.000124778 0.000435740 3 1 0.000377854 0.000087571 0.000102511 4 6 0.000984635 0.000083295 0.001744357 5 1 -0.000244363 0.000086200 -0.000674807 6 6 0.033305797 0.025193329 -0.003024494 7 1 -0.000291394 0.000319073 -0.000329132 8 1 0.123605842 -0.092397656 -0.018251743 9 1 -0.000411094 -0.000204379 -0.000310120 ------------------------------------------------------------------- Cartesian Forces: Max 0.158137834 RMS 0.045465255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138953400 RMS 0.024002635 Search for a local minimum. Step number 17 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -5.73D-05 DEPred=-6.01D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 3.6342D+00 1.9911D-01 Trust test= 9.52D-01 RLast= 6.64D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00167 0.02279 0.02629 0.02951 0.04891 Eigenvalues --- 0.05734 0.06048 0.08384 0.11629 0.14148 Eigenvalues --- 0.15289 0.22082 0.27859 0.34845 0.36013 Eigenvalues --- 0.36572 0.37403 0.40627 0.495401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-7.94590217D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94331 0.22960 -0.17291 Iteration 1 RMS(Cart)= 0.01288738 RMS(Int)= 0.00027446 Iteration 2 RMS(Cart)= 0.00015919 RMS(Int)= 0.00021815 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021815 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03764 -0.00033 0.00004 -0.00118 -0.00114 2.03650 R2 2.05792 -0.00027 0.00045 -0.00041 0.00004 2.05796 R3 2.56721 0.01388 -0.00585 -0.00456 -0.01055 2.55666 R4 2.28565 0.13895 0.00000 0.00000 0.00000 2.28565 R5 2.02012 -0.00003 0.00028 -0.00012 0.00016 2.02028 R6 2.81334 0.03097 0.00605 0.00369 0.00981 2.82315 R7 2.04521 -0.00049 0.00037 -0.00065 -0.00028 2.04493 R8 2.26036 0.02056 0.00000 0.00000 0.00000 2.26036 R9 2.04321 -0.00010 -0.00042 -0.00034 -0.00076 2.04245 A1 1.88872 -0.00186 -0.00252 0.00124 -0.00090 1.88781 A2 2.16002 -0.00390 0.00679 0.00884 0.01524 2.17526 A3 1.31827 0.00439 -0.00631 -0.01115 -0.01641 1.30186 A4 2.10509 0.00754 -0.00195 -0.00271 -0.00488 2.10021 A5 2.64792 0.00396 0.00762 0.00549 0.01321 2.66113 A6 1.29629 -0.01266 -0.00010 0.00041 0.00032 1.29661 A7 2.27565 -0.01762 -0.00279 -0.00232 -0.00507 2.27058 A8 1.65255 0.03528 0.00146 0.00087 0.00222 1.65477 A9 2.33786 -0.01711 0.00003 0.00236 0.00242 2.34028 A10 1.94360 0.00034 -0.00324 -0.00106 -0.00412 1.93948 A11 1.21833 0.01457 -0.00414 -0.00232 -0.00646 1.21186 A12 2.12929 -0.00631 -0.00034 -0.00259 -0.00327 2.12602 A13 1.70444 -0.00338 0.00854 0.01205 0.02048 1.72492 A14 1.95466 0.00189 0.00078 0.00292 0.00368 1.95833 A15 2.39139 -0.00391 -0.00280 -0.01028 -0.01327 2.37812 A16 2.11522 -0.03726 0.00272 0.00092 0.00368 2.11889 D1 2.29904 0.00154 0.02074 0.01819 0.03914 2.33818 D2 -1.02231 0.00401 0.01396 0.02329 0.03753 -0.98478 D3 -0.25518 -0.00173 0.01707 0.00259 0.01953 -0.23565 D4 2.70666 0.00074 0.01029 0.00769 0.01792 2.72457 D5 -2.93749 -0.00138 0.00836 -0.00329 0.00499 -2.93250 D6 0.02435 0.00109 0.00158 0.00181 0.00337 0.02772 D7 2.26823 -0.00052 0.00883 0.01448 0.02350 2.29173 D8 -2.24101 0.00412 -0.00489 -0.00280 -0.00800 -2.24901 D9 -0.03531 -0.00076 -0.00231 -0.00269 -0.00512 -0.04043 D10 -1.60464 -0.00391 -0.01076 -0.01505 -0.02581 -1.63044 D11 -0.02525 -0.00222 -0.00165 -0.00190 -0.00357 -0.02882 D12 2.30605 0.00008 -0.00735 -0.01546 -0.02273 2.28332 D13 1.34665 -0.00100 -0.01832 -0.01046 -0.02881 1.31784 D14 2.92604 0.00070 -0.00922 0.00268 -0.00657 2.91946 D15 -1.02585 0.00299 -0.01491 -0.01088 -0.02574 -1.05159 D16 0.03305 0.00023 0.00213 0.00244 0.00459 0.03764 D17 1.95302 0.00188 -0.00395 -0.00284 -0.00696 1.94606 D18 -1.98609 -0.00484 0.00750 0.00972 0.01700 -1.96909 Item Value Threshold Converged? Maximum Force 0.000776 0.000015 NO RMS Force 0.000323 0.000010 NO Maximum Displacement 0.035093 0.000060 NO RMS Displacement 0.012900 0.000040 NO Predicted change in Energy=-3.012790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967256 -0.398283 0.069140 2 1 0 -1.067645 -1.126233 -0.719135 3 1 0 -1.923456 -0.322188 0.584761 4 6 0 -0.122114 0.657719 0.037490 5 1 0 -0.292429 1.683607 0.285463 6 6 0 1.102622 -0.168570 -0.184191 7 1 0 1.586098 -0.408669 0.753684 8 1 0 0.137821 -0.867522 -0.077632 9 1 0 1.814856 0.065861 -0.962607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077667 0.000000 3 H 1.089025 1.754722 0.000000 4 C 1.352925 2.156153 2.122394 0.000000 5 H 2.199194 3.083080 2.602507 1.069086 0.000000 6 C 2.097936 2.431736 3.126026 1.493946 2.365862 7 H 2.643544 3.118725 3.514682 2.137313 2.850565 8 H 1.209512 1.389822 2.232715 1.551509 2.612511 9 H 3.003345 3.128767 4.064470 2.258837 2.935206 6 7 8 9 6 C 0.000000 7 H 1.082130 0.000000 8 H 1.196131 1.731803 0.000000 9 H 1.080818 1.795317 2.113489 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.013656 -0.296728 -0.027630 2 1 0 1.080613 -1.144551 0.634246 3 1 0 2.014295 -0.072319 -0.394155 4 6 0 0.085862 0.683156 0.069486 5 1 0 0.198363 1.745187 0.020705 6 6 0 -1.083531 -0.243031 -0.011573 7 1 0 -1.431501 -0.343487 -1.031294 8 1 0 -0.058173 -0.851577 -0.106658 9 1 0 -1.899520 -0.193635 0.695456 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0747709 12.7274427 10.0753549 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.5005806568 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005046 -0.000662 0.002579 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=1141309. 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) = -116.203981540 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.164207839 0.068349154 0.021365885 2 1 0.000476621 -0.000170199 0.000328014 3 1 0.000113859 -0.000061412 -0.000023057 4 6 0.001903650 0.000891543 0.000937945 5 1 -0.000130935 0.000033605 -0.000543939 6 6 0.030208728 0.022794609 -0.002298935 7 1 -0.000049286 0.000018947 -0.000397338 8 1 0.131937954 -0.091699574 -0.019109782 9 1 -0.000252751 -0.000156672 -0.000258794 ------------------------------------------------------------------- Cartesian Forces: Max 0.164207839 RMS 0.047029423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144082485 RMS 0.024727822 Search for a local minimum. Step number 18 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -2.92D-05 DEPred=-3.01D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 3.6342D+00 2.8541D-01 Trust test= 9.70D-01 RLast= 9.51D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00258 0.01812 0.02318 0.02855 0.04853 Eigenvalues --- 0.05538 0.05817 0.08380 0.11651 0.14327 Eigenvalues --- 0.15273 0.20837 0.27608 0.34801 0.36080 Eigenvalues --- 0.36610 0.37467 0.40654 0.538151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-8.40191282D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71578 -0.37306 -0.70253 0.35980 Iteration 1 RMS(Cart)= 0.00341880 RMS(Int)= 0.00034620 Iteration 2 RMS(Cart)= 0.00001451 RMS(Int)= 0.00034570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034570 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03650 -0.00017 -0.00089 0.00018 -0.00071 2.03579 R2 2.05796 -0.00012 -0.00066 0.00038 -0.00028 2.05768 R3 2.55666 0.01485 0.00378 -0.00034 0.00360 2.56026 R4 2.28565 0.14408 0.00000 0.00000 0.00000 2.28565 R5 2.02028 -0.00007 -0.00021 0.00000 -0.00021 2.02006 R6 2.82315 0.03188 -0.00476 0.00116 -0.00372 2.81943 R7 2.04493 -0.00037 -0.00058 -0.00042 -0.00100 2.04393 R8 2.26036 0.01670 0.00000 0.00000 0.00000 2.26036 R9 2.04245 -0.00001 0.00028 0.00001 0.00029 2.04274 A1 1.88781 -0.00236 0.00337 -0.00217 0.00044 1.88825 A2 2.17526 -0.00454 0.00046 0.00135 0.00227 2.17753 A3 1.30186 0.00517 0.00049 -0.00475 -0.00584 1.29602 A4 2.10021 0.00861 -0.00073 0.00091 0.00058 2.10078 A5 2.66113 0.00439 -0.00176 0.00628 0.00428 2.66541 A6 1.29661 -0.01405 -0.00164 -0.00018 -0.00173 1.29488 A7 2.27058 -0.01763 0.00105 -0.00108 -0.00012 2.27046 A8 1.65477 0.03543 0.00028 0.00017 0.00048 1.65525 A9 2.34028 -0.01723 0.00166 0.00072 0.00238 2.34266 A10 1.93948 0.00056 0.00484 0.00015 0.00467 1.94415 A11 1.21186 0.01564 0.00148 -0.00064 0.00080 1.21267 A12 2.12602 -0.00670 -0.00229 0.00047 -0.00136 2.12466 A13 1.72492 -0.00361 -0.00066 0.00415 0.00375 1.72867 A14 1.95833 0.00180 0.00030 -0.00043 0.00001 1.95834 A15 2.37812 -0.00400 -0.00321 -0.00351 -0.00646 2.37166 A16 2.11889 -0.03709 -0.00022 0.00073 0.00051 2.11940 D1 2.33818 0.00164 -0.01160 0.00794 -0.00389 2.33429 D2 -0.98478 0.00408 0.00434 0.00710 0.01102 -0.97376 D3 -0.23565 -0.00158 -0.01996 0.00842 -0.01125 -0.24690 D4 2.72457 0.00086 -0.00402 0.00758 0.00367 2.72824 D5 -2.93250 -0.00139 -0.01592 -0.00008 -0.01578 -2.94828 D6 0.02772 0.00105 0.00002 -0.00092 -0.00086 0.02686 D7 2.29173 -0.00047 0.00320 0.00618 0.00907 2.30080 D8 -2.24901 0.00447 0.00567 -0.00721 -0.00094 -2.24994 D9 -0.04043 -0.00066 -0.00019 0.00131 0.00130 -0.03913 D10 -1.63044 -0.00399 0.00156 -0.00345 -0.00194 -1.63239 D11 -0.02882 -0.00242 -0.00006 0.00095 0.00092 -0.02790 D12 2.28332 0.00026 -0.00275 -0.00348 -0.00637 2.27695 D13 1.31784 -0.00103 0.01811 -0.00466 0.01354 1.33138 D14 2.91946 0.00055 0.01649 -0.00026 0.01640 2.93586 D15 -1.05159 0.00322 0.01380 -0.00469 0.00912 -1.04247 D16 0.03764 0.00004 0.00011 -0.00123 -0.00114 0.03650 D17 1.94606 0.00239 0.00477 -0.00252 0.00260 1.94866 D18 -1.96909 -0.00526 0.00127 -0.00103 0.00049 -1.96860 Item Value Threshold Converged? Maximum Force 0.001380 0.000015 NO RMS Force 0.000317 0.000010 NO Maximum Displacement 0.008990 0.000060 NO RMS Displacement 0.003418 0.000040 NO Predicted change in Energy=-1.414792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968268 -0.397930 0.069282 2 1 0 -1.064198 -1.128928 -0.716210 3 1 0 -1.926080 -0.321823 0.581592 4 6 0 -0.120183 0.658283 0.042247 5 1 0 -0.292208 1.685560 0.282687 6 6 0 1.102093 -0.167437 -0.181853 7 1 0 1.589189 -0.412725 0.752189 8 1 0 0.136821 -0.866411 -0.079792 9 1 0 1.811331 0.067132 -0.963171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077292 0.000000 3 H 1.088879 1.754580 0.000000 4 C 1.354831 2.158830 2.124327 0.000000 5 H 2.200802 3.084657 2.605469 1.068972 0.000000 6 C 2.098235 2.429571 3.126742 1.491976 2.365052 7 H 2.647106 3.116024 3.520580 2.138464 2.857077 8 H 1.209512 1.384337 2.233734 1.551011 2.613046 9 H 3.001402 3.124134 4.062736 2.256340 2.931953 6 7 8 9 6 C 0.000000 7 H 1.081603 0.000000 8 H 1.196131 1.734185 0.000000 9 H 1.080971 1.795013 2.110887 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014807 -0.296134 -0.027028 2 1 0 1.079017 -1.147229 0.630295 3 1 0 2.016247 -0.071089 -0.390527 4 6 0 0.083892 0.683762 0.066607 5 1 0 0.196201 1.746060 0.026453 6 6 0 -1.082700 -0.243017 -0.011730 7 1 0 -1.434805 -0.348910 -1.028918 8 1 0 -0.056969 -0.851445 -0.103488 9 1 0 -1.895684 -0.195056 0.699084 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0620735 12.7311665 10.0716593 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4976856057 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000232 -0.000117 -0.000424 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204001003 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.162948084 0.070140106 0.022069585 2 1 0.000097081 -0.000046835 -0.000021225 3 1 0.000081310 -0.000010165 0.000018854 4 6 -0.000656562 -0.000568123 0.000144021 5 1 -0.000046290 0.000024384 -0.000073224 6 6 0.030632411 0.021864652 -0.002953001 7 1 -0.000071870 0.000024334 -0.000035942 8 1 0.133075428 -0.091395702 -0.019072885 9 1 -0.000163424 -0.000032651 -0.000076184 ------------------------------------------------------------------- Cartesian Forces: Max 0.162948084 RMS 0.047066056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144830722 RMS 0.024824016 Search for a local minimum. Step number 19 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.95D-05 DEPred=-1.41D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 3.6342D+00 1.1129D-01 Trust test= 1.38D+00 RLast= 3.71D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00182 0.01822 0.02332 0.03001 0.04879 Eigenvalues --- 0.05106 0.05917 0.08661 0.11700 0.13743 Eigenvalues --- 0.15317 0.20568 0.27791 0.34867 0.36032 Eigenvalues --- 0.36617 0.37441 0.40677 0.502151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.39701050D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96388 0.47466 -0.39381 -0.06004 0.01531 Iteration 1 RMS(Cart)= 0.00612162 RMS(Int)= 0.00007412 Iteration 2 RMS(Cart)= 0.00003713 RMS(Int)= 0.00006274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006274 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03579 0.00004 -0.00048 0.00018 -0.00030 2.03549 R2 2.05768 -0.00006 0.00003 -0.00003 0.00000 2.05768 R3 2.56026 0.01270 -0.00439 -0.00088 -0.00532 2.55494 R4 2.28565 0.14483 0.00000 0.00000 0.00000 2.28565 R5 2.02006 0.00001 0.00010 0.00001 0.00011 2.02017 R6 2.81943 0.03274 0.00404 0.00109 0.00514 2.82457 R7 2.04393 -0.00007 -0.00005 -0.00029 -0.00034 2.04360 R8 2.26036 0.01594 0.00000 0.00000 0.00000 2.26036 R9 2.04274 -0.00006 -0.00031 -0.00017 -0.00049 2.04225 A1 1.88825 -0.00241 -0.00040 -0.00079 -0.00114 1.88712 A2 2.17753 -0.00454 0.00665 0.00031 0.00680 2.18433 A3 1.29602 0.00535 -0.00659 -0.00136 -0.00767 1.28835 A4 2.10078 0.00846 -0.00222 0.00053 -0.00176 2.09903 A5 2.66541 0.00425 0.00579 0.00158 0.00736 2.67277 A6 1.29488 -0.01377 -0.00015 -0.00002 -0.00014 1.29474 A7 2.27046 -0.01782 -0.00217 -0.00043 -0.00260 2.26786 A8 1.65525 0.03582 0.00113 0.00024 0.00133 1.65659 A9 2.34266 -0.01754 0.00097 0.00018 0.00119 2.34385 A10 1.94415 0.00034 -0.00150 0.00109 -0.00038 1.94376 A11 1.21267 0.01515 -0.00294 -0.00064 -0.00360 1.20906 A12 2.12466 -0.00641 -0.00147 -0.00062 -0.00221 2.12245 A13 1.72867 -0.00371 0.00852 0.00149 0.01004 1.73871 A14 1.95834 0.00178 0.00142 0.00045 0.00193 1.96027 A15 2.37166 -0.00365 -0.00526 -0.00182 -0.00712 2.36454 A16 2.11940 -0.03726 0.00185 0.00046 0.00235 2.12175 D1 2.33429 0.00149 0.01610 0.00158 0.01775 2.35204 D2 -0.97376 0.00360 0.01598 0.00154 0.01758 -0.95618 D3 -0.24690 -0.00134 0.00774 0.00170 0.00944 -0.23746 D4 2.72824 0.00077 0.00762 0.00167 0.00927 2.73751 D5 -2.94828 -0.00108 0.00165 -0.00064 0.00103 -2.94725 D6 0.02686 0.00103 0.00153 -0.00068 0.00086 0.02772 D7 2.30080 -0.00066 0.01004 0.00226 0.01235 2.31316 D8 -2.24994 0.00447 -0.00283 -0.00201 -0.00489 -2.25484 D9 -0.03913 -0.00067 -0.00232 0.00096 -0.00138 -0.04051 D10 -1.63239 -0.00379 -0.01071 -0.00036 -0.01109 -1.64348 D11 -0.02790 -0.00237 -0.00162 0.00070 -0.00093 -0.02884 D12 2.27695 0.00049 -0.00940 -0.00179 -0.01117 2.26578 D13 1.33138 -0.00116 -0.01139 -0.00049 -0.01187 1.31951 D14 2.93586 0.00026 -0.00230 0.00056 -0.00171 2.93415 D15 -1.04247 0.00312 -0.01009 -0.00192 -0.01196 -1.05442 D16 0.03650 0.00003 0.00209 -0.00092 0.00119 0.03770 D17 1.94866 0.00220 -0.00253 -0.00028 -0.00279 1.94586 D18 -1.96860 -0.00511 0.00760 0.00071 0.00820 -1.96040 Item Value Threshold Converged? Maximum Force 0.000744 0.000015 NO RMS Force 0.000141 0.000010 NO Maximum Displacement 0.017631 0.000060 NO RMS Displacement 0.006126 0.000040 NO Predicted change in Energy=-6.261214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968873 -0.395404 0.067463 2 1 0 -1.059452 -1.135133 -0.710236 3 1 0 -1.930327 -0.315169 0.572262 4 6 0 -0.120815 0.657338 0.045498 5 1 0 -0.294029 1.683371 0.290609 6 6 0 1.103678 -0.169324 -0.181148 7 1 0 1.595467 -0.409095 0.751661 8 1 0 0.135774 -0.864987 -0.081428 9 1 0 1.807075 0.064125 -0.967709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077134 0.000000 3 H 1.088878 1.753728 0.000000 4 C 1.352017 2.159890 2.120751 0.000000 5 H 2.196933 3.087317 2.598261 1.069030 0.000000 6 C 2.099616 2.427314 3.129550 1.494698 2.368252 7 H 2.654082 3.116547 3.531605 2.140460 2.856778 8 H 1.209512 1.377295 2.235707 1.549007 2.610991 9 H 2.998105 3.117930 4.059993 2.257266 2.935977 6 7 8 9 6 C 0.000000 7 H 1.081424 0.000000 8 H 1.196131 1.741430 0.000000 9 H 1.080714 1.795813 2.107603 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014040 -0.296972 -0.027220 2 1 0 1.072802 -1.159153 0.615749 3 1 0 2.018082 -0.070246 -0.382394 4 6 0 0.087208 0.682827 0.067261 5 1 0 0.204593 1.744663 0.027879 6 6 0 -1.084787 -0.241415 -0.012278 7 1 0 -1.443833 -0.335978 -1.027966 8 1 0 -0.059015 -0.849564 -0.105422 9 1 0 -1.891391 -0.196355 0.705569 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1153555 12.7202512 10.0631496 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.5018649064 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002037 -0.000371 0.001318 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204006393 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.165922459 0.070444484 0.022321019 2 1 -0.000007432 -0.000088760 0.000019937 3 1 -0.000010769 -0.000014230 0.000019934 4 6 0.000156593 0.000003511 -0.000048196 5 1 0.000029855 -0.000006420 0.000013377 6 6 0.028862230 0.020846320 -0.002778063 7 1 0.000010223 -0.000019575 0.000010670 8 1 0.136920184 -0.091149623 -0.019485266 9 1 -0.000038425 -0.000015708 -0.000073413 ------------------------------------------------------------------- Cartesian Forces: Max 0.165922459 RMS 0.047804130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147120329 RMS 0.025156400 Search for a local minimum. Step number 20 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -5.39D-06 DEPred=-6.26D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 3.6342D+00 1.3413D-01 Trust test= 8.61D-01 RLast= 4.47D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00221 0.01705 0.02295 0.03138 0.04508 Eigenvalues --- 0.04913 0.05998 0.08415 0.11767 0.13206 Eigenvalues --- 0.15358 0.20714 0.27976 0.34865 0.36041 Eigenvalues --- 0.36647 0.37447 0.40990 0.511391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.60685520D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02414 0.02701 0.01857 -0.03943 -0.03030 Iteration 1 RMS(Cart)= 0.00216252 RMS(Int)= 0.00002882 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00002833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002833 Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03549 0.00005 -0.00012 0.00018 0.00006 2.03554 R2 2.05768 0.00002 0.00002 0.00012 0.00014 2.05782 R3 2.55494 0.01342 -0.00079 -0.00024 -0.00106 2.55388 R4 2.28565 0.14712 0.00000 0.00000 0.00000 2.28565 R5 2.02017 -0.00001 0.00004 -0.00003 0.00000 2.02018 R6 2.82457 0.03293 0.00073 0.00045 0.00116 2.82573 R7 2.04360 0.00002 -0.00003 0.00009 0.00006 2.04366 R8 2.26036 0.01418 0.00000 0.00000 0.00000 2.26036 R9 2.04225 0.00003 -0.00006 0.00008 0.00002 2.04228 A1 1.88712 -0.00262 -0.00023 -0.00036 -0.00056 1.88656 A2 2.18433 -0.00478 0.00184 0.00104 0.00282 2.18714 A3 1.28835 0.00570 -0.00175 -0.00076 -0.00238 1.28597 A4 2.09903 0.00890 -0.00053 -0.00002 -0.00058 2.09845 A5 2.67277 0.00445 0.00194 0.00088 0.00282 2.67558 A6 1.29474 -0.01440 -0.00035 -0.00031 -0.00063 1.29410 A7 2.26786 -0.01777 -0.00058 -0.00027 -0.00084 2.26702 A8 1.65659 0.03582 0.00044 0.00029 0.00069 1.65728 A9 2.34385 -0.01758 0.00032 -0.00028 0.00006 2.34391 A10 1.94376 0.00030 0.00008 0.00001 0.00011 1.94388 A11 1.20906 0.01579 -0.00084 -0.00048 -0.00133 1.20773 A12 2.12245 -0.00656 -0.00044 -0.00033 -0.00081 2.12164 A13 1.73871 -0.00385 0.00219 0.00146 0.00365 1.74237 A14 1.96027 0.00177 0.00021 0.00047 0.00069 1.96096 A15 2.36454 -0.00371 -0.00137 -0.00139 -0.00278 2.36177 A16 2.12175 -0.03727 0.00072 0.00052 0.00127 2.12302 D1 2.35204 0.00159 0.00344 0.00339 0.00686 2.35889 D2 -0.95618 0.00371 0.00448 0.00195 0.00646 -0.94972 D3 -0.23746 -0.00127 0.00123 0.00201 0.00324 -0.23422 D4 2.73751 0.00084 0.00228 0.00057 0.00284 2.74035 D5 -2.94725 -0.00107 -0.00072 0.00112 0.00041 -2.94684 D6 0.02772 0.00105 0.00033 -0.00032 0.00001 0.02773 D7 2.31316 -0.00064 0.00304 0.00248 0.00555 2.31870 D8 -2.25484 0.00467 -0.00056 0.00020 -0.00038 -2.25522 D9 -0.04051 -0.00069 -0.00051 0.00045 -0.00006 -0.04058 D10 -1.64348 -0.00392 -0.00248 -0.00113 -0.00362 -1.64710 D11 -0.02884 -0.00247 -0.00035 0.00033 -0.00002 -0.02886 D12 2.26578 0.00059 -0.00242 -0.00155 -0.00396 2.26182 D13 1.31951 -0.00124 -0.00152 -0.00267 -0.00419 1.31532 D14 2.93415 0.00020 0.00061 -0.00121 -0.00059 2.93356 D15 -1.05442 0.00327 -0.00146 -0.00309 -0.00452 -1.05895 D16 0.03770 0.00003 0.00046 -0.00043 0.00004 0.03774 D17 1.94586 0.00241 -0.00021 -0.00093 -0.00115 1.94471 D18 -1.96040 -0.00536 0.00204 0.00056 0.00257 -1.95783 Item Value Threshold Converged? Maximum Force 0.000127 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.006049 0.000060 NO RMS Displacement 0.002162 0.000040 NO Predicted change in Energy=-8.446678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969306 -0.394675 0.066666 2 1 0 -1.058264 -1.137892 -0.707929 3 1 0 -1.931976 -0.312944 0.569061 4 6 0 -0.120809 0.657029 0.046496 5 1 0 -0.294145 1.682613 0.293401 6 6 0 1.104257 -0.169720 -0.180798 7 1 0 1.597660 -0.407877 0.751609 8 1 0 0.135361 -0.864178 -0.082326 9 1 0 1.805719 0.063366 -0.969208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 H 1.088951 1.753458 0.000000 4 C 1.351457 2.160954 2.119964 0.000000 5 H 2.195992 3.088979 2.596291 1.069032 0.000000 6 C 2.100359 2.427288 3.130737 1.495314 2.368867 7 H 2.656810 3.117228 3.535628 2.141108 2.856402 8 H 1.209512 1.375150 2.236525 1.547995 2.609941 9 H 2.997265 3.116679 4.059340 2.257344 2.936932 6 7 8 9 6 C 0.000000 7 H 1.081456 0.000000 8 H 1.196131 1.744127 0.000000 9 H 1.080726 1.796265 2.106417 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014135 -0.296992 -0.027223 2 1 0 1.071729 -1.163318 0.610306 3 1 0 2.018935 -0.069159 -0.379761 4 6 0 0.087827 0.682504 0.067535 5 1 0 0.206225 1.744231 0.028196 6 6 0 -1.085429 -0.241091 -0.012503 7 1 0 -1.446850 -0.332173 -1.027700 8 1 0 -0.059349 -0.848706 -0.105739 9 1 0 -1.889889 -0.197404 0.707847 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1338363 12.7139412 10.0585904 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4986336082 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000712 -0.000135 0.000251 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007235 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.166681137 0.070792312 0.022446791 2 1 0.000014933 -0.000024538 0.000037773 3 1 0.000012271 -0.000000587 -0.000002361 4 6 0.000033630 -0.000007766 -0.000057827 5 1 0.000014129 0.000003943 0.000020295 6 6 0.028371723 0.020376506 -0.002784720 7 1 -0.000001318 -0.000034907 -0.000038945 8 1 0.138264043 -0.091097850 -0.019614890 9 1 -0.000028274 -0.000007113 -0.000006116 ------------------------------------------------------------------- Cartesian Forces: Max 0.166681137 RMS 0.048045673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147888756 RMS 0.025265552 Search for a local minimum. Step number 21 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -8.42D-07 DEPred=-8.45D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.63D-02 DXMaxT set to 2.16D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00220 0.01645 0.02349 0.03014 0.04340 Eigenvalues --- 0.05100 0.06076 0.08195 0.11814 0.13319 Eigenvalues --- 0.15325 0.21077 0.28248 0.34874 0.36032 Eigenvalues --- 0.36662 0.37442 0.41326 0.504731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.68038440D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33106 -0.20802 -0.10556 -0.07019 0.05271 Iteration 1 RMS(Cart)= 0.00143107 RMS(Int)= 0.00001162 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03554 -0.00001 0.00003 -0.00012 -0.00010 2.03545 R2 2.05782 -0.00001 0.00004 -0.00003 0.00000 2.05782 R3 2.55388 0.01329 -0.00039 -0.00032 -0.00072 2.55317 R4 2.28565 0.14789 0.00000 0.00000 0.00000 2.28565 R5 2.02018 0.00001 0.00000 0.00005 0.00005 2.02023 R6 2.82573 0.03314 0.00044 0.00036 0.00076 2.82649 R7 2.04366 -0.00003 -0.00002 -0.00008 -0.00011 2.04355 R8 2.26036 0.01347 0.00000 0.00000 0.00000 2.26036 R9 2.04228 -0.00002 -0.00001 -0.00009 -0.00010 2.04217 A1 1.88656 -0.00263 -0.00027 -0.00010 -0.00037 1.88619 A2 2.18714 -0.00488 0.00101 0.00068 0.00171 2.18885 A3 1.28597 0.00575 -0.00097 -0.00069 -0.00168 1.28429 A4 2.09845 0.00897 -0.00014 -0.00019 -0.00034 2.09812 A5 2.67558 0.00448 0.00122 0.00078 0.00199 2.67758 A6 1.29410 -0.01447 -0.00027 -0.00010 -0.00036 1.29374 A7 2.26702 -0.01779 -0.00033 -0.00024 -0.00056 2.26647 A8 1.65728 0.03582 0.00029 0.00017 0.00042 1.65770 A9 2.34391 -0.01756 0.00008 -0.00002 0.00008 2.34399 A10 1.94388 0.00029 0.00029 0.00027 0.00056 1.94443 A11 1.20773 0.01595 -0.00053 -0.00029 -0.00083 1.20690 A12 2.12164 -0.00658 -0.00039 -0.00012 -0.00050 2.12114 A13 1.74237 -0.00390 0.00143 0.00050 0.00193 1.74430 A14 1.96096 0.00176 0.00027 0.00004 0.00031 1.96127 A15 2.36177 -0.00371 -0.00121 -0.00041 -0.00161 2.36015 A16 2.12302 -0.03736 0.00052 0.00020 0.00076 2.12378 D1 2.35889 0.00159 0.00232 0.00230 0.00462 2.36351 D2 -0.94972 0.00371 0.00252 0.00186 0.00436 -0.94536 D3 -0.23422 -0.00124 0.00101 0.00144 0.00245 -0.23177 D4 2.74035 0.00088 0.00120 0.00099 0.00219 2.74255 D5 -2.94684 -0.00107 -0.00028 0.00062 0.00034 -2.94649 D6 0.02773 0.00105 -0.00008 0.00017 0.00009 0.02782 D7 2.31870 -0.00068 0.00228 0.00115 0.00343 2.32213 D8 -2.25522 0.00469 -0.00032 -0.00044 -0.00076 -2.25598 D9 -0.04058 -0.00071 0.00010 -0.00026 -0.00015 -0.04073 D10 -1.64710 -0.00393 -0.00124 -0.00054 -0.00177 -1.64887 D11 -0.02886 -0.00249 0.00008 -0.00018 -0.00010 -0.02895 D12 2.26182 0.00065 -0.00160 -0.00081 -0.00241 2.25941 D13 1.31532 -0.00125 -0.00109 -0.00105 -0.00214 1.31318 D14 2.93356 0.00019 0.00023 -0.00070 -0.00047 2.93309 D15 -1.05895 0.00333 -0.00145 -0.00132 -0.00278 -1.06173 D16 0.03774 0.00003 -0.00010 0.00023 0.00013 0.03787 D17 1.94471 0.00248 -0.00031 0.00034 0.00002 1.94474 D18 -1.95783 -0.00542 0.00097 0.00069 0.00168 -1.95615 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.004279 0.000060 NO RMS Displacement 0.001431 0.000040 NO Predicted change in Energy=-2.670793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969561 -0.394180 0.066246 2 1 0 -1.057256 -1.139699 -0.706207 3 1 0 -1.933108 -0.311444 0.566796 4 6 0 -0.120872 0.656901 0.047119 5 1 0 -0.294372 1.682221 0.295113 6 6 0 1.104602 -0.169863 -0.180574 7 1 0 1.599111 -0.407599 0.751288 8 1 0 0.135137 -0.863616 -0.082725 9 1 0 1.804815 0.063001 -0.970084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077113 0.000000 3 H 1.088953 1.753185 0.000000 4 C 1.351077 2.161501 2.119424 0.000000 5 H 2.195381 3.089962 2.594989 1.069058 0.000000 6 C 2.100807 2.427036 3.131499 1.495716 2.369308 7 H 2.658484 3.117138 3.538341 2.141812 2.856699 8 H 1.209512 1.373591 2.237053 1.547376 2.609315 9 H 2.996691 3.115697 4.058852 2.257363 2.937547 6 7 8 9 6 C 0.000000 7 H 1.081400 0.000000 8 H 1.196131 1.745494 0.000000 9 H 1.080672 1.796358 2.105671 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014151 -0.297076 -0.027209 2 1 0 1.070722 -1.165959 0.606837 3 1 0 2.019522 -0.068687 -0.377760 4 6 0 0.088309 0.682330 0.067601 5 1 0 0.207499 1.743990 0.028125 6 6 0 -1.085850 -0.240755 -0.012596 7 1 0 -1.448823 -0.330474 -1.027301 8 1 0 -0.059647 -0.848151 -0.105915 9 1 0 -1.888938 -0.197715 0.709240 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1461412 12.7104827 10.0557035 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4976928520 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000353 -0.000082 0.000200 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007498 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167159090 0.071004329 0.022496533 2 1 -0.000000910 -0.000010928 0.000010631 3 1 0.000010392 0.000004284 0.000019212 4 6 0.000020378 -0.000012236 -0.000020377 5 1 0.000009329 -0.000004668 0.000011325 6 6 0.028029720 0.020057002 -0.002791209 7 1 0.000004893 0.000007130 -0.000001339 8 1 0.139091906 -0.091048499 -0.019719244 9 1 -0.000006619 0.000003587 -0.000005531 ------------------------------------------------------------------- Cartesian Forces: Max 0.167159090 RMS 0.048193609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148368867 RMS 0.025334896 Search for a local minimum. Step number 22 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= -2.64D-07 DEPred=-2.67D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.04D-02 DXMaxT set to 2.16D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00197 0.01677 0.02341 0.03337 0.04091 Eigenvalues --- 0.05156 0.06060 0.08010 0.11706 0.13116 Eigenvalues --- 0.15260 0.21113 0.28132 0.34849 0.36033 Eigenvalues --- 0.36670 0.37459 0.41462 0.490941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.72768957D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00739 0.21192 -0.27152 0.03999 0.01223 Iteration 1 RMS(Cart)= 0.00049006 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001007 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03545 0.00000 0.00004 -0.00005 -0.00002 2.03543 R2 2.05782 0.00000 0.00003 -0.00001 0.00002 2.05784 R3 2.55317 0.01323 0.00000 -0.00023 -0.00025 2.55292 R4 2.28565 0.14837 0.00000 0.00000 0.00000 2.28565 R5 2.02023 0.00000 0.00000 0.00001 0.00001 2.02023 R6 2.82649 0.03324 0.00004 0.00028 0.00029 2.82678 R7 2.04355 0.00000 0.00004 -0.00004 0.00000 2.04355 R8 2.26036 0.01306 0.00000 0.00000 0.00000 2.26036 R9 2.04217 0.00000 0.00003 -0.00004 -0.00002 2.04216 A1 1.88619 -0.00264 -0.00007 -0.00001 -0.00008 1.88612 A2 2.18885 -0.00494 0.00025 0.00042 0.00068 2.18953 A3 1.28429 0.00579 -0.00006 -0.00040 -0.00047 1.28382 A4 2.09812 0.00903 -0.00004 -0.00012 -0.00017 2.09794 A5 2.67758 0.00449 0.00020 0.00038 0.00057 2.67814 A6 1.29374 -0.01454 -0.00011 -0.00008 -0.00018 1.29356 A7 2.26647 -0.01780 -0.00005 -0.00015 -0.00019 2.26628 A8 1.65770 0.03583 0.00008 0.00014 0.00018 1.65789 A9 2.34399 -0.01756 -0.00008 0.00000 -0.00006 2.34392 A10 1.94443 0.00024 -0.00001 0.00003 0.00002 1.94446 A11 1.20690 0.01605 -0.00012 -0.00021 -0.00034 1.20656 A12 2.12114 -0.00660 -0.00005 -0.00016 -0.00020 2.12094 A13 1.74430 -0.00392 0.00025 0.00058 0.00083 1.74513 A14 1.96127 0.00177 0.00005 0.00002 0.00007 1.96134 A15 2.36015 -0.00371 -0.00017 -0.00030 -0.00047 2.35968 A16 2.12378 -0.03742 0.00015 0.00015 0.00034 2.12412 D1 2.36351 0.00158 0.00066 0.00117 0.00182 2.36534 D2 -0.94536 0.00371 0.00040 0.00106 0.00146 -0.94390 D3 -0.23177 -0.00124 0.00037 0.00049 0.00087 -0.23090 D4 2.74255 0.00089 0.00011 0.00039 0.00050 2.74305 D5 -2.94649 -0.00108 0.00023 0.00014 0.00037 -2.94612 D6 0.02782 0.00105 -0.00003 0.00003 0.00000 0.02782 D7 2.32213 -0.00071 0.00049 0.00081 0.00130 2.32343 D8 -2.25598 0.00471 0.00018 0.00000 0.00017 -2.25581 D9 -0.04073 -0.00071 0.00004 -0.00006 -0.00002 -0.04075 D10 -1.64887 -0.00398 -0.00020 -0.00061 -0.00081 -1.64968 D11 -0.02895 -0.00251 0.00003 -0.00004 0.00000 -0.02896 D12 2.25941 0.00067 -0.00022 -0.00050 -0.00072 2.25869 D13 1.31318 -0.00129 -0.00048 -0.00074 -0.00122 1.31195 D14 2.93309 0.00019 -0.00024 -0.00017 -0.00042 2.93268 D15 -1.06173 0.00337 -0.00050 -0.00063 -0.00114 -1.06287 D16 0.03787 0.00003 -0.00004 0.00005 0.00001 0.03788 D17 1.94474 0.00247 -0.00014 -0.00013 -0.00027 1.94447 D18 -1.95615 -0.00546 0.00014 0.00048 0.00063 -1.95552 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.001295 0.000060 NO RMS Displacement 0.000489 0.000040 NO Predicted change in Energy=-4.821161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969689 -0.394021 0.066014 2 1 0 -1.057056 -1.140376 -0.705656 3 1 0 -1.933445 -0.310910 0.566122 4 6 0 -0.120894 0.656813 0.047245 5 1 0 -0.294358 1.682007 0.295798 6 6 0 1.104737 -0.169968 -0.180527 7 1 0 1.599587 -0.407287 0.751261 8 1 0 0.135029 -0.863418 -0.082934 9 1 0 1.804586 0.062883 -0.970352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077104 0.000000 3 H 1.088963 1.753137 0.000000 4 C 1.350946 2.161746 2.119212 0.000000 5 H 2.195169 3.090383 2.594494 1.069061 0.000000 6 C 2.101006 2.427097 3.131756 1.495867 2.369422 7 H 2.659120 3.117336 3.539192 2.141963 2.856506 8 H 1.209512 1.373156 2.237213 1.547108 2.609022 9 H 2.996568 3.115589 4.058738 2.257373 2.937731 6 7 8 9 6 C 0.000000 7 H 1.081401 0.000000 8 H 1.196131 1.746101 0.000000 9 H 1.080663 1.796395 2.105461 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014195 -0.297065 -0.027193 2 1 0 1.070568 -1.166895 0.605556 3 1 0 2.019677 -0.068370 -0.377259 4 6 0 0.088446 0.682240 0.067706 5 1 0 0.207804 1.743877 0.028054 6 6 0 -1.086004 -0.240705 -0.012643 7 1 0 -1.449497 -0.329608 -1.027235 8 1 0 -0.059704 -0.847931 -0.105994 9 1 0 -1.888670 -0.197893 0.709663 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1513222 12.7087401 10.0545341 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4968923119 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000031 0.000049 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007545 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167319936 0.071087331 0.022534977 2 1 0.000007545 -0.000001724 0.000006278 3 1 0.000009365 0.000005118 0.000008685 4 6 0.000008147 -0.000008870 -0.000003795 5 1 -0.000000334 -0.000001911 0.000003455 6 6 0.027911826 0.019963396 -0.002790961 7 1 -0.000000927 0.000001502 -0.000004273 8 1 0.139389008 -0.091045982 -0.019750276 9 1 -0.000004695 0.000001139 -0.000004091 ------------------------------------------------------------------- Cartesian Forces: Max 0.167319936 RMS 0.048247561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148534618 RMS 0.025358488 Search for a local minimum. Step number 23 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 DE= -4.64D-08 DEPred=-4.82D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 3.92D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00223 0.01662 0.02336 0.02978 0.04150 Eigenvalues --- 0.05198 0.06043 0.07947 0.11618 0.13089 Eigenvalues --- 0.15370 0.21439 0.28161 0.34858 0.36030 Eigenvalues --- 0.36691 0.37432 0.41491 0.479251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.74387573D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29849 -0.28044 -0.08360 0.04470 0.02083 Iteration 1 RMS(Cart)= 0.00023041 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001012 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03543 0.00000 0.00000 -0.00002 -0.00003 2.03541 R2 2.05784 0.00000 0.00000 -0.00001 -0.00001 2.05783 R3 2.55292 0.01321 0.00009 -0.00021 -0.00013 2.55279 R4 2.28565 0.14853 0.00000 0.00000 0.00000 2.28565 R5 2.02023 0.00000 0.00000 0.00000 0.00000 2.02023 R6 2.82678 0.03328 -0.00008 0.00024 0.00012 2.82690 R7 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04353 R8 2.26036 0.01290 0.00000 0.00000 0.00000 2.26036 R9 2.04216 0.00000 0.00000 -0.00001 -0.00001 2.04215 A1 1.88612 -0.00264 0.00003 0.00000 0.00003 1.88614 A2 2.18953 -0.00496 -0.00009 0.00036 0.00028 2.18981 A3 1.28382 0.00580 0.00014 -0.00042 -0.00028 1.28353 A4 2.09794 0.00904 0.00002 -0.00010 -0.00009 2.09786 A5 2.67814 0.00450 -0.00013 0.00038 0.00024 2.67838 A6 1.29356 -0.01455 -0.00002 -0.00006 -0.00006 1.29350 A7 2.26628 -0.01781 0.00004 -0.00017 -0.00011 2.26617 A8 1.65789 0.03583 -0.00001 0.00013 0.00008 1.65797 A9 2.34392 -0.01755 -0.00005 0.00004 0.00001 2.34393 A10 1.94446 0.00023 0.00002 0.00003 0.00005 1.94451 A11 1.20656 0.01609 0.00004 -0.00017 -0.00014 1.20641 A12 2.12094 -0.00660 0.00003 -0.00013 -0.00009 2.12085 A13 1.74513 -0.00393 -0.00017 0.00051 0.00035 1.74547 A14 1.96134 0.00177 -0.00006 0.00010 0.00004 1.96138 A15 2.35968 -0.00372 0.00016 -0.00040 -0.00023 2.35946 A16 2.12412 -0.03744 -0.00002 0.00011 0.00013 2.12425 D1 2.36534 0.00158 -0.00019 0.00105 0.00086 2.36620 D2 -0.94390 0.00371 -0.00028 0.00104 0.00076 -0.94315 D3 -0.23090 -0.00123 -0.00011 0.00045 0.00034 -0.23056 D4 2.74305 0.00090 -0.00019 0.00043 0.00024 2.74329 D5 -2.94612 -0.00108 0.00007 0.00007 0.00013 -2.94599 D6 0.02782 0.00105 -0.00002 0.00005 0.00003 0.02785 D7 2.32343 -0.00072 -0.00017 0.00072 0.00055 2.32397 D8 -2.25581 0.00471 0.00017 -0.00012 0.00004 -2.25577 D9 -0.04075 -0.00072 0.00003 -0.00008 -0.00005 -0.04080 D10 -1.64968 -0.00399 0.00020 -0.00056 -0.00036 -1.65003 D11 -0.02896 -0.00251 0.00002 -0.00006 -0.00003 -0.02899 D12 2.25869 0.00068 0.00023 -0.00061 -0.00038 2.25831 D13 1.31195 -0.00128 0.00012 -0.00060 -0.00048 1.31147 D14 2.93268 0.00019 -0.00006 -0.00010 -0.00016 2.93251 D15 -1.06287 0.00338 0.00016 -0.00066 -0.00050 -1.06337 D16 0.03788 0.00003 -0.00002 0.00007 0.00005 0.03792 D17 1.94447 0.00248 0.00005 -0.00008 -0.00003 1.94445 D18 -1.95552 -0.00548 -0.00012 0.00043 0.00031 -1.95521 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000611 0.000060 NO RMS Displacement 0.000230 0.000040 NO Predicted change in Energy=-9.166944D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969747 -0.393933 0.065905 2 1 0 -1.056885 -1.140677 -0.705395 3 1 0 -1.933592 -0.310647 0.565799 4 6 0 -0.120907 0.656779 0.047323 5 1 0 -0.294389 1.681916 0.296105 6 6 0 1.104785 -0.170011 -0.180498 7 1 0 1.599806 -0.407191 0.751223 8 1 0 0.134975 -0.863332 -0.083003 9 1 0 1.804451 0.062817 -0.970486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077090 0.000000 3 H 1.088958 1.753139 0.000000 4 C 1.350878 2.161825 2.119094 0.000000 5 H 2.195051 3.090539 2.594230 1.069062 0.000000 6 C 2.101080 2.427041 3.131849 1.495930 2.369488 7 H 2.659406 3.117330 3.539577 2.142046 2.856480 8 H 1.209512 1.372889 2.237270 1.546997 2.608901 9 H 2.996481 3.115432 4.058647 2.257372 2.937833 6 7 8 9 6 C 0.000000 7 H 1.081390 0.000000 8 H 1.196131 1.746347 0.000000 9 H 1.080658 1.796405 2.105357 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014203 -0.297075 -0.027176 2 1 0 1.070390 -1.167344 0.604960 3 1 0 2.019733 -0.068261 -0.377009 4 6 0 0.088525 0.682201 0.067738 5 1 0 0.208014 1.743823 0.028031 6 6 0 -1.086070 -0.240659 -0.012665 7 1 0 -1.449816 -0.329243 -1.027183 8 1 0 -0.059744 -0.847836 -0.106050 9 1 0 -1.888525 -0.197948 0.709874 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1537268 12.7081920 10.0541303 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4969558852 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000013 0.000033 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007554 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167391130 0.071123099 0.022553818 2 1 -0.000000604 -0.000001179 0.000000935 3 1 0.000001649 0.000002413 0.000003744 4 6 0.000004930 -0.000003626 0.000000840 5 1 -0.000001023 -0.000000607 0.000000834 6 6 0.027861829 0.019916778 -0.002794557 7 1 0.000000339 0.000002870 0.000002146 8 1 0.139527035 -0.091040484 -0.019764478 9 1 -0.000003024 0.000000736 -0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.167391130 RMS 0.048271810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148616377 RMS 0.025370420 Search for a local minimum. Step number 24 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 DE= -9.16D-09 DEPred=-9.17D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.79D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00215 0.01653 0.02320 0.02897 0.04153 Eigenvalues --- 0.05238 0.06043 0.07942 0.11547 0.12690 Eigenvalues --- 0.15368 0.21285 0.28131 0.34787 0.36012 Eigenvalues --- 0.36669 0.37409 0.41149 0.480551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.75209305D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17740 -0.03137 -0.30174 0.11206 0.04365 Iteration 1 RMS(Cart)= 0.00011081 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000997 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03541 0.00000 0.00001 -0.00002 -0.00002 2.03539 R2 2.05783 0.00000 -0.00001 0.00000 0.00000 2.05783 R3 2.55279 0.01321 0.00010 -0.00014 -0.00005 2.55273 R4 2.28565 0.14862 0.00000 0.00000 0.00000 2.28565 R5 2.02023 0.00000 -0.00001 0.00001 0.00000 2.02024 R6 2.82690 0.03330 -0.00011 0.00020 0.00006 2.82696 R7 2.04353 0.00000 0.00001 -0.00001 0.00000 2.04353 R8 2.26036 0.01283 0.00000 0.00000 0.00000 2.26036 R9 2.04215 0.00000 0.00001 -0.00001 0.00000 2.04215 A1 1.88614 -0.00265 0.00008 -0.00006 0.00002 1.88616 A2 2.18981 -0.00497 -0.00024 0.00036 0.00012 2.18993 A3 1.28353 0.00581 0.00025 -0.00035 -0.00012 1.28342 A4 2.09786 0.00905 0.00004 -0.00008 -0.00005 2.09780 A5 2.67838 0.00450 -0.00031 0.00043 0.00012 2.67850 A6 1.29350 -0.01456 0.00005 -0.00009 -0.00003 1.29347 A7 2.26617 -0.01781 0.00008 -0.00015 -0.00006 2.26611 A8 1.65797 0.03583 -0.00006 0.00012 0.00003 1.65800 A9 2.34393 -0.01755 -0.00002 0.00002 0.00002 2.34395 A10 1.94451 0.00023 -0.00008 0.00007 -0.00001 1.94450 A11 1.20641 0.01611 0.00011 -0.00016 -0.00006 1.20635 A12 2.12085 -0.00661 0.00007 -0.00014 -0.00006 2.12079 A13 1.74547 -0.00393 -0.00028 0.00048 0.00021 1.74568 A14 1.96138 0.00177 -0.00006 0.00008 0.00001 1.96139 A15 2.35946 -0.00372 0.00026 -0.00037 -0.00010 2.35935 A16 2.12425 -0.03745 -0.00010 0.00012 0.00006 2.12431 D1 2.36620 0.00157 -0.00060 0.00096 0.00036 2.36655 D2 -0.94315 0.00371 -0.00061 0.00095 0.00033 -0.94282 D3 -0.23056 -0.00123 -0.00034 0.00048 0.00015 -0.23041 D4 2.74329 0.00090 -0.00035 0.00047 0.00012 2.74341 D5 -2.94599 -0.00108 0.00001 0.00004 0.00005 -2.94594 D6 0.02785 0.00105 -0.00001 0.00003 0.00002 0.02787 D7 2.32397 -0.00072 -0.00049 0.00071 0.00022 2.32420 D8 -2.25577 0.00471 0.00017 -0.00013 0.00003 -2.25574 D9 -0.04080 -0.00072 0.00002 -0.00005 -0.00003 -0.04083 D10 -1.65003 -0.00399 0.00025 -0.00050 -0.00024 -1.65028 D11 -0.02899 -0.00252 0.00001 -0.00003 -0.00002 -0.02902 D12 2.25831 0.00068 0.00038 -0.00055 -0.00018 2.25813 D13 1.31147 -0.00129 0.00025 -0.00054 -0.00029 1.31118 D14 2.93251 0.00019 0.00001 -0.00008 -0.00007 2.93245 D15 -1.06337 0.00338 0.00038 -0.00059 -0.00022 -1.06359 D16 0.03792 0.00003 -0.00001 0.00004 0.00003 0.03795 D17 1.94445 0.00248 0.00000 -0.00006 -0.00006 1.94439 D18 -1.95521 -0.00548 -0.00023 0.00040 0.00018 -1.95503 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000287 0.000060 NO RMS Displacement 0.000110 0.000040 NO Predicted change in Energy=-2.039404D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969773 -0.393901 0.065854 2 1 0 -1.056820 -1.140800 -0.705294 3 1 0 -1.933661 -0.310516 0.565647 4 6 0 -0.120905 0.656753 0.047368 5 1 0 -0.294401 1.681863 0.296255 6 6 0 1.104808 -0.170053 -0.180486 7 1 0 1.599923 -0.407099 0.751219 8 1 0 0.134948 -0.863309 -0.083034 9 1 0 1.804379 0.062782 -0.970556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077082 0.000000 3 H 1.088956 1.753144 0.000000 4 C 1.350849 2.161860 2.119034 0.000000 5 H 2.194997 3.090601 2.594094 1.069063 0.000000 6 C 2.101114 2.427018 3.131891 1.495961 2.369528 7 H 2.659556 3.117376 3.539771 2.142064 2.856434 8 H 1.209512 1.372779 2.237300 1.546950 2.608850 9 H 2.996435 3.115354 4.058597 2.257364 2.937875 6 7 8 9 6 C 0.000000 7 H 1.081389 0.000000 8 H 1.196131 1.746499 0.000000 9 H 1.080658 1.796413 2.105312 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014208 -0.297079 -0.027175 2 1 0 1.070321 -1.167544 0.604686 3 1 0 2.019758 -0.068188 -0.376894 4 6 0 0.088557 0.682181 0.067757 5 1 0 0.208112 1.743796 0.028048 6 6 0 -1.086098 -0.240649 -0.012677 7 1 0 -1.449984 -0.328995 -1.027164 8 1 0 -0.059758 -0.847797 -0.106092 9 1 0 -1.888446 -0.197986 0.709984 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1547800 12.7079193 10.0539453 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4969180087 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000007 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007556 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167423966 0.071148129 0.022564471 2 1 -0.000002900 -0.000003137 -0.000000984 3 1 -0.000001848 -0.000000281 0.000000521 4 6 -0.000003176 -0.000004276 -0.000000733 5 1 -0.000000143 -0.000000044 0.000000505 6 6 0.027841403 0.019901699 -0.002794720 7 1 -0.000000377 -0.000002108 0.000001738 8 1 0.139592973 -0.091038986 -0.019768587 9 1 -0.000001965 -0.000000995 -0.000002210 ------------------------------------------------------------------- Cartesian Forces: Max 0.167423966 RMS 0.048283929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148655242 RMS 0.025376045 Search for a local minimum. Step number 25 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 DE= -2.01D-09 DEPred=-2.04D-09 R= 9.84D-01 Trust test= 9.84D-01 RLast= 8.43D-04 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.01622 0.02329 0.02582 0.04350 Eigenvalues --- 0.05195 0.06016 0.07969 0.11515 0.12312 Eigenvalues --- 0.15153 0.21117 0.28170 0.34754 0.36003 Eigenvalues --- 0.36616 0.37393 0.40836 0.480671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.75597258D-04. DidBck=T Rises=F RFO-DIIS coefs: -1.09020 2.97238 -0.78829 -0.31571 0.22181 Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000993 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03539 0.00000 0.00003 -0.00003 0.00000 2.03539 R2 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R3 2.55273 0.01320 0.00013 -0.00015 -0.00003 2.55271 R4 2.28565 0.14866 0.00000 0.00000 0.00000 2.28565 R5 2.02024 0.00000 -0.00001 0.00001 0.00000 2.02024 R6 2.82696 0.03331 -0.00016 0.00021 0.00002 2.82698 R7 2.04353 0.00000 0.00001 -0.00001 0.00000 2.04353 R8 2.26036 0.01280 0.00000 0.00000 0.00000 2.26036 R9 2.04215 0.00000 0.00001 -0.00002 0.00000 2.04214 A1 1.88616 -0.00265 0.00006 -0.00006 0.00000 1.88616 A2 2.18993 -0.00497 -0.00033 0.00037 0.00005 2.18998 A3 1.28342 0.00581 0.00032 -0.00035 -0.00004 1.28337 A4 2.09780 0.00906 0.00010 -0.00010 -0.00001 2.09779 A5 2.67850 0.00450 -0.00042 0.00047 0.00004 2.67854 A6 1.29347 -0.01457 0.00006 -0.00009 -0.00001 1.29346 A7 2.26611 -0.01781 0.00013 -0.00017 -0.00002 2.26609 A8 1.65800 0.03583 -0.00007 0.00012 0.00001 1.65801 A9 2.34395 -0.01755 -0.00005 0.00005 0.00001 2.34396 A10 1.94450 0.00023 -0.00005 0.00007 0.00002 1.94452 A11 1.20635 0.01611 0.00016 -0.00017 -0.00003 1.20632 A12 2.12079 -0.00661 0.00014 -0.00016 -0.00002 2.12078 A13 1.74568 -0.00394 -0.00048 0.00053 0.00005 1.74574 A14 1.96139 0.00177 -0.00006 0.00008 0.00002 1.96141 A15 2.35935 -0.00372 0.00033 -0.00039 -0.00006 2.35929 A16 2.12431 -0.03745 -0.00015 0.00013 0.00002 2.12433 D1 2.36655 0.00157 -0.00084 0.00097 0.00012 2.36667 D2 -0.94282 0.00371 -0.00085 0.00097 0.00012 -0.94270 D3 -0.23041 -0.00123 -0.00047 0.00051 0.00004 -0.23036 D4 2.74341 0.00090 -0.00048 0.00052 0.00004 2.74345 D5 -2.94594 -0.00108 -0.00003 0.00004 0.00001 -2.94593 D6 0.02787 0.00105 -0.00004 0.00004 0.00001 0.02788 D7 2.32420 -0.00072 -0.00062 0.00071 0.00009 2.32429 D8 -2.25574 0.00471 0.00015 -0.00015 0.00000 -2.25574 D9 -0.04083 -0.00072 0.00006 -0.00007 -0.00001 -0.04084 D10 -1.65028 -0.00399 0.00051 -0.00056 -0.00005 -1.65033 D11 -0.02902 -0.00252 0.00004 -0.00005 -0.00001 -0.02902 D12 2.25813 0.00068 0.00050 -0.00059 -0.00009 2.25804 D13 1.31118 -0.00128 0.00053 -0.00059 -0.00006 1.31113 D14 2.93245 0.00019 0.00006 -0.00008 -0.00001 2.93243 D15 -1.06359 0.00339 0.00053 -0.00062 -0.00010 -1.06369 D16 0.03795 0.00002 -0.00005 0.00006 0.00001 0.03796 D17 1.94439 0.00249 0.00007 -0.00005 0.00001 1.94440 D18 -1.95503 -0.00549 -0.00041 0.00046 0.00006 -1.95497 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000108 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-4.342985D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969780 -0.393883 0.065836 2 1 0 -1.056790 -1.140846 -0.705255 3 1 0 -1.933686 -0.310474 0.565589 4 6 0 -0.120907 0.656749 0.047386 5 1 0 -0.294416 1.681851 0.296301 6 6 0 1.104821 -0.170056 -0.180474 7 1 0 1.599966 -0.407094 0.751215 8 1 0 0.134943 -0.863290 -0.083040 9 1 0 1.804346 0.062765 -0.970585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077082 0.000000 3 H 1.088956 1.753143 0.000000 4 C 1.350835 2.161873 2.119015 0.000000 5 H 2.194972 3.090622 2.594046 1.069064 0.000000 6 C 2.101127 2.427013 3.131908 1.495973 2.369543 7 H 2.659607 3.117378 3.539842 2.142087 2.856452 8 H 1.209512 1.372740 2.237309 1.546930 2.608830 9 H 2.996410 3.115314 4.058574 2.257362 2.937898 6 7 8 9 6 C 0.000000 7 H 1.081388 0.000000 8 H 1.196131 1.746536 0.000000 9 H 1.080656 1.796422 2.105284 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014206 -0.297083 -0.027172 2 1 0 1.070288 -1.167621 0.604592 3 1 0 2.019767 -0.068181 -0.376851 4 6 0 0.088573 0.682175 0.067759 5 1 0 0.208164 1.743786 0.028050 6 6 0 -1.086112 -0.240635 -0.012681 7 1 0 -1.450044 -0.328944 -1.027154 8 1 0 -0.059770 -0.847779 -0.106103 9 1 0 -1.888410 -0.197997 0.710034 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1551648 12.7078238 10.0538818 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4969327289 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000003 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007556 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167437903 0.071149616 0.022566089 2 1 -0.000003425 -0.000002217 -0.000000559 3 1 -0.000002885 -0.000000156 -0.000000346 4 6 -0.000002065 -0.000000666 0.000000029 5 1 0.000000697 0.000000036 0.000000539 6 6 0.027830476 0.019892213 -0.002796369 7 1 0.000000015 -0.000000420 0.000002457 8 1 0.139615414 -0.091037991 -0.019770665 9 1 -0.000000324 -0.000000416 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.167437903 RMS 0.048287818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148668255 RMS 0.025377953 Search for a local minimum. Step number 26 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.19D-10 DEPred=-4.34D-10 R= 9.64D-01 Trust test= 9.64D-01 RLast= 2.93D-04 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00200 0.01562 0.02387 0.02786 0.04314 Eigenvalues --- 0.05259 0.05941 0.08040 0.11406 0.12073 Eigenvalues --- 0.15005 0.21019 0.28307 0.34730 0.35988 Eigenvalues --- 0.36626 0.37392 0.40784 0.493121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.75728872D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.86145 -1.46666 -0.50678 1.26187 -0.14987 Iteration 1 RMS(Cart)= 0.00007402 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000986 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03539 0.00000 0.00004 -0.00003 0.00001 2.03540 R2 2.05783 0.00000 0.00002 0.00000 0.00002 2.05785 R3 2.55271 0.01321 0.00012 -0.00014 -0.00004 2.55267 R4 2.28565 0.14867 0.00000 0.00000 0.00000 2.28565 R5 2.02024 0.00000 0.00000 0.00000 0.00000 2.02024 R6 2.82698 0.03332 -0.00011 0.00020 0.00006 2.82704 R7 2.04353 0.00000 0.00002 -0.00001 0.00001 2.04353 R8 2.26036 0.01278 0.00000 0.00000 0.00000 2.26036 R9 2.04214 0.00000 0.00001 -0.00001 0.00000 2.04214 A1 1.88616 -0.00265 -0.00006 0.00000 -0.00006 1.88611 A2 2.18998 -0.00497 -0.00024 0.00033 0.00009 2.19007 A3 1.28337 0.00581 0.00028 -0.00032 -0.00004 1.28333 A4 2.09779 0.00906 0.00009 -0.00011 -0.00003 2.09776 A5 2.67854 0.00450 -0.00022 0.00035 0.00012 2.67866 A6 1.29346 -0.01457 0.00005 -0.00007 0.00000 1.29346 A7 2.26609 -0.01781 0.00011 -0.00015 -0.00002 2.26607 A8 1.65801 0.03583 -0.00007 0.00011 0.00001 1.65802 A9 2.34396 -0.01755 -0.00002 0.00001 0.00001 2.34397 A10 1.94452 0.00023 -0.00003 0.00001 -0.00002 1.94450 A11 1.20632 0.01612 0.00012 -0.00014 -0.00003 1.20629 A12 2.12078 -0.00661 0.00009 -0.00011 -0.00002 2.12076 A13 1.74574 -0.00394 -0.00034 0.00044 0.00010 1.74584 A14 1.96141 0.00177 -0.00002 0.00005 0.00003 1.96144 A15 2.35929 -0.00372 0.00020 -0.00029 -0.00009 2.35920 A16 2.12433 -0.03745 -0.00011 0.00010 0.00003 2.12436 D1 2.36667 0.00157 -0.00079 0.00098 0.00018 2.36686 D2 -0.94270 0.00371 -0.00071 0.00087 0.00015 -0.94255 D3 -0.23036 -0.00123 -0.00031 0.00049 0.00018 -0.23018 D4 2.74345 0.00091 -0.00023 0.00038 0.00015 2.74360 D5 -2.94593 -0.00108 -0.00012 0.00016 0.00004 -2.94589 D6 0.02788 0.00105 -0.00004 0.00005 0.00001 0.02789 D7 2.32429 -0.00072 -0.00048 0.00061 0.00014 2.32442 D8 -2.25574 0.00471 -0.00004 -0.00003 -0.00008 -2.25582 D9 -0.04084 -0.00072 0.00007 -0.00008 -0.00001 -0.04085 D10 -1.65033 -0.00399 0.00038 -0.00050 -0.00012 -1.65044 D11 -0.02902 -0.00252 0.00004 -0.00005 -0.00001 -0.02903 D12 2.25804 0.00068 0.00034 -0.00046 -0.00013 2.25791 D13 1.31113 -0.00128 0.00048 -0.00064 -0.00016 1.31097 D14 2.93243 0.00019 0.00015 -0.00020 -0.00005 2.93238 D15 -1.06369 0.00339 0.00044 -0.00061 -0.00017 -1.06386 D16 0.03796 0.00002 -0.00006 0.00007 0.00001 0.03797 D17 1.94440 0.00249 0.00004 -0.00008 -0.00005 1.94435 D18 -1.95497 -0.00549 -0.00031 0.00037 0.00007 -1.95490 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000229 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-2.043043D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969778 -0.393869 0.065824 2 1 0 -1.056770 -1.140922 -0.705187 3 1 0 -1.933746 -0.310399 0.565468 4 6 0 -0.120910 0.656743 0.047419 5 1 0 -0.294428 1.681826 0.296405 6 6 0 1.104844 -0.170070 -0.180470 7 1 0 1.600036 -0.407037 0.751215 8 1 0 0.134944 -0.863276 -0.083057 9 1 0 1.804306 0.062726 -0.970645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077086 0.000000 3 H 1.088965 1.753117 0.000000 4 C 1.350815 2.161909 2.118989 0.000000 5 H 2.194943 3.090673 2.593977 1.069064 0.000000 6 C 2.101144 2.427027 3.131956 1.496004 2.369576 7 H 2.659676 3.117421 3.539979 2.142104 2.856430 8 H 1.209512 1.372705 2.237350 1.546914 2.608811 9 H 2.996380 3.115284 4.058559 2.257381 2.937956 6 7 8 9 6 C 0.000000 7 H 1.081390 0.000000 8 H 1.196131 1.746613 0.000000 9 H 1.080656 1.796443 2.105246 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014199 -0.297093 -0.027183 2 1 0 1.070267 -1.167745 0.604431 3 1 0 2.019805 -0.068150 -0.376736 4 6 0 0.088601 0.682169 0.067772 5 1 0 0.208234 1.743775 0.028056 6 6 0 -1.086136 -0.240623 -0.012686 7 1 0 -1.450135 -0.328795 -1.027149 8 1 0 -0.059791 -0.847759 -0.106130 9 1 0 -1.888365 -0.198043 0.710109 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1554086 12.7076374 10.0537245 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4966997843 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000004 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007557 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167473430 0.071160837 0.022565616 2 1 0.000001871 -0.000000333 0.000001398 3 1 0.000002539 -0.000000458 0.000001603 4 6 0.000000989 -0.000004650 -0.000000468 5 1 0.000000440 0.000000060 -0.000000509 6 6 0.027812167 0.019879713 -0.002792343 7 1 0.000000814 -0.000001079 -0.000000952 8 1 0.139654725 -0.091034653 -0.019775435 9 1 -0.000000114 0.000000564 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.167473430 RMS 0.048296444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148690290 RMS 0.025381079 Search for a local minimum. Step number 27 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.77D-10 DEPred=-2.04D-10 R= 8.65D-01 Trust test= 8.65D-01 RLast= 5.35D-04 DXMaxT set to 2.16D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00255 0.01514 0.02372 0.02679 0.04080 Eigenvalues --- 0.05235 0.05753 0.08119 0.11161 0.11745 Eigenvalues --- 0.14890 0.20808 0.28327 0.34462 0.35970 Eigenvalues --- 0.36440 0.37408 0.40495 0.486881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.75944607D-04. DidBck=T Rises=F RFO-DIIS coefs: -1.40887 4.63555 -2.36548 -0.99837 1.13717 Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000987 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03540 0.00000 0.00001 -0.00001 0.00000 2.03540 R2 2.05785 0.00000 -0.00003 0.00003 0.00000 2.05784 R3 2.55267 0.01320 0.00019 -0.00015 0.00003 2.55270 R4 2.28565 0.14869 0.00000 0.00000 0.00000 2.28565 R5 2.02024 0.00000 0.00000 0.00000 0.00000 2.02024 R6 2.82704 0.03332 -0.00024 0.00023 -0.00004 2.82700 R7 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R8 2.26036 0.01276 0.00000 0.00000 0.00000 2.26036 R9 2.04214 0.00000 0.00000 -0.00001 0.00000 2.04214 A1 1.88611 -0.00265 0.00010 -0.00007 0.00003 1.88613 A2 2.19007 -0.00498 -0.00045 0.00042 -0.00003 2.19005 A3 1.28333 0.00581 0.00035 -0.00029 0.00005 1.28338 A4 2.09776 0.00906 0.00015 -0.00013 0.00001 2.09777 A5 2.67866 0.00450 -0.00050 0.00042 -0.00008 2.67858 A6 1.29346 -0.01458 0.00006 -0.00008 -0.00001 1.29345 A7 2.26607 -0.01781 0.00013 -0.00014 0.00001 2.26607 A8 1.65802 0.03583 -0.00008 0.00012 0.00000 1.65802 A9 2.34397 -0.01755 -0.00001 -0.00001 0.00000 2.34397 A10 1.94450 0.00023 0.00003 -0.00001 0.00003 1.94453 A11 1.20629 0.01612 0.00020 -0.00017 0.00001 1.20630 A12 2.12076 -0.00661 0.00011 -0.00011 0.00001 2.12077 A13 1.74584 -0.00394 -0.00055 0.00048 -0.00007 1.74577 A14 1.96144 0.00177 -0.00007 0.00007 0.00000 1.96145 A15 2.35920 -0.00372 0.00035 -0.00033 0.00002 2.35923 A16 2.12436 -0.03745 -0.00017 0.00013 -0.00001 2.12435 D1 2.36686 0.00157 -0.00119 0.00109 -0.00011 2.36675 D2 -0.94255 0.00371 -0.00099 0.00090 -0.00009 -0.94264 D3 -0.23018 -0.00123 -0.00076 0.00063 -0.00013 -0.23032 D4 2.74360 0.00090 -0.00055 0.00044 -0.00011 2.74348 D5 -2.94589 -0.00108 -0.00024 0.00022 -0.00002 -2.94591 D6 0.02789 0.00105 -0.00004 0.00003 -0.00001 0.02788 D7 2.32442 -0.00073 -0.00079 0.00073 -0.00005 2.32437 D8 -2.25582 0.00471 0.00013 -0.00003 0.00010 -2.25572 D9 -0.04085 -0.00072 0.00006 -0.00006 0.00001 -0.04085 D10 -1.65044 -0.00399 0.00061 -0.00052 0.00009 -1.65035 D11 -0.02903 -0.00252 0.00004 -0.00004 0.00001 -0.02902 D12 2.25791 0.00068 0.00055 -0.00051 0.00004 2.25795 D13 1.31097 -0.00128 0.00085 -0.00074 0.00011 1.31108 D14 2.93238 0.00019 0.00028 -0.00026 0.00003 2.93241 D15 -1.06386 0.00339 0.00080 -0.00073 0.00006 -1.06380 D16 0.03797 0.00002 -0.00006 0.00005 -0.00001 0.03797 D17 1.94435 0.00249 0.00018 -0.00013 0.00005 1.94440 D18 -1.95490 -0.00549 -0.00040 0.00037 -0.00003 -1.95493 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000146 0.000060 NO RMS Displacement 0.000044 0.000040 NO Predicted change in Energy=-9.583289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969779 -0.393876 0.065820 2 1 0 -1.056797 -1.140891 -0.705228 3 1 0 -1.933705 -0.310442 0.565545 4 6 0 -0.120905 0.656749 0.047397 5 1 0 -0.294427 1.681841 0.296343 6 6 0 1.104838 -0.170050 -0.180463 7 1 0 1.599997 -0.407084 0.751222 8 1 0 0.134950 -0.863273 -0.083049 9 1 0 1.804326 0.062747 -0.970614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077088 0.000000 3 H 1.088964 1.753134 0.000000 4 C 1.350829 2.161908 2.119005 0.000000 5 H 2.194959 3.090658 2.594012 1.069064 0.000000 6 C 2.101140 2.427051 3.131930 1.495983 2.369554 7 H 2.659642 3.117414 3.539896 2.142105 2.856460 8 H 1.209512 1.372748 2.237327 1.546914 2.608813 9 H 2.996390 3.115316 4.058563 2.257365 2.937925 6 7 8 9 6 C 0.000000 7 H 1.081390 0.000000 8 H 1.196131 1.746562 0.000000 9 H 1.080655 1.796443 2.105255 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014205 -0.297086 -0.027172 2 1 0 1.070307 -1.167681 0.604520 3 1 0 2.019779 -0.068160 -0.376823 4 6 0 0.088581 0.682172 0.067765 5 1 0 0.208192 1.743781 0.028050 6 6 0 -1.086126 -0.240626 -0.012686 7 1 0 -1.450084 -0.328906 -1.027154 8 1 0 -0.059780 -0.847763 -0.106110 9 1 0 -1.888380 -0.198029 0.710079 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1552387 12.7076919 10.0537920 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4967573831 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000002 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007557 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167452392 0.071152619 0.022568151 2 1 0.000001979 0.000001257 0.000001295 3 1 0.000000710 0.000000046 -0.000001721 4 6 -0.000003479 -0.000002100 0.000000640 5 1 0.000000774 0.000000269 -0.000000134 6 6 0.027819972 0.019882596 -0.002796993 7 1 0.000000185 0.000001271 -0.000000197 8 1 0.139630716 -0.091036947 -0.019772299 9 1 0.000001534 0.000000989 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.167452392 RMS 0.048291100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148675709 RMS 0.025378943 Search for a local minimum. Step number 28 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 2.33D-11 DEPred=-9.58D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 3.37D-04 DXMaxT set to 1.08D+00 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00237 0.01511 0.02365 0.02681 0.04077 Eigenvalues --- 0.05270 0.05744 0.08298 0.10881 0.11703 Eigenvalues --- 0.14792 0.21062 0.29006 0.34706 0.35948 Eigenvalues --- 0.36356 0.37412 0.40470 0.485811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.75797193D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.22978 -3.18420 -4.30405 3.62474 0.63373 Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000985 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03540 0.00000 0.00002 -0.00003 -0.00001 2.03539 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.55270 0.01320 0.00023 -0.00024 -0.00003 2.55267 R4 2.28565 0.14868 0.00000 0.00000 0.00000 2.28565 R5 2.02024 0.00000 -0.00001 0.00001 0.00000 2.02024 R6 2.82700 0.03332 -0.00025 0.00032 0.00003 2.82703 R7 2.04353 0.00000 0.00001 -0.00001 0.00000 2.04353 R8 2.26036 0.01277 0.00000 0.00000 0.00000 2.26036 R9 2.04214 0.00000 0.00001 -0.00001 0.00000 2.04214 A1 1.88613 -0.00265 0.00007 -0.00009 -0.00001 1.88612 A2 2.19005 -0.00498 -0.00037 0.00040 0.00003 2.19008 A3 1.28338 0.00581 0.00040 -0.00044 -0.00004 1.28334 A4 2.09777 0.00906 0.00011 -0.00011 -0.00001 2.09776 A5 2.67858 0.00450 -0.00050 0.00055 0.00005 2.67863 A6 1.29345 -0.01457 0.00004 -0.00005 0.00000 1.29345 A7 2.26607 -0.01781 0.00016 -0.00018 0.00000 2.26607 A8 1.65802 0.03583 -0.00008 0.00011 0.00000 1.65802 A9 2.34397 -0.01755 -0.00007 0.00005 0.00000 2.34396 A10 1.94453 0.00023 0.00001 -0.00003 -0.00002 1.94450 A11 1.20630 0.01612 0.00020 -0.00019 -0.00001 1.20629 A12 2.12077 -0.00661 0.00014 -0.00014 0.00000 2.12077 A13 1.74577 -0.00394 -0.00058 0.00061 0.00004 1.74581 A14 1.96145 0.00177 -0.00009 0.00008 -0.00001 1.96143 A15 2.35923 -0.00372 0.00039 -0.00039 0.00001 2.35924 A16 2.12435 -0.03745 -0.00015 0.00012 0.00001 2.12436 D1 2.36675 0.00157 -0.00109 0.00118 0.00009 2.36684 D2 -0.94264 0.00371 -0.00101 0.00110 0.00008 -0.94256 D3 -0.23032 -0.00123 -0.00069 0.00076 0.00007 -0.23024 D4 2.74348 0.00091 -0.00061 0.00068 0.00007 2.74355 D5 -2.94591 -0.00108 -0.00014 0.00015 0.00001 -2.94591 D6 0.02788 0.00105 -0.00006 0.00007 0.00000 0.02789 D7 2.32437 -0.00073 -0.00068 0.00074 0.00006 2.32443 D8 -2.25572 0.00471 0.00031 -0.00035 -0.00005 -2.25576 D9 -0.04085 -0.00072 0.00010 -0.00011 -0.00001 -0.04085 D10 -1.65035 -0.00399 0.00065 -0.00071 -0.00005 -1.65041 D11 -0.02902 -0.00252 0.00007 -0.00007 0.00000 -0.02903 D12 2.25795 0.00068 0.00063 -0.00062 0.00000 2.25795 D13 1.31108 -0.00129 0.00077 -0.00083 -0.00005 1.31102 D14 2.93241 0.00019 0.00019 -0.00019 -0.00001 2.93240 D15 -1.06380 0.00339 0.00075 -0.00074 0.00000 -1.06380 D16 0.03797 0.00002 -0.00009 0.00009 0.00001 0.03797 D17 1.94440 0.00249 0.00013 -0.00016 -0.00003 1.94437 D18 -1.95493 -0.00549 -0.00048 0.00049 0.00002 -1.95491 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000089 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-1.593474D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969781 -0.393869 0.065818 2 1 0 -1.056780 -1.140922 -0.705188 3 1 0 -1.933729 -0.310406 0.565498 4 6 0 -0.120911 0.656741 0.047411 5 1 0 -0.294427 1.681829 0.296380 6 6 0 1.104841 -0.170065 -0.180474 7 1 0 1.600016 -0.407062 0.751212 8 1 0 0.134943 -0.863273 -0.083062 9 1 0 1.804324 0.062748 -0.970624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077083 0.000000 3 H 1.088964 1.753123 0.000000 4 C 1.350815 2.161908 2.118985 0.000000 5 H 2.194945 3.090670 2.593981 1.069064 0.000000 6 C 2.101144 2.427034 3.131945 1.495998 2.369568 7 H 2.659661 3.117406 3.539942 2.142103 2.856441 8 H 1.209512 1.372710 2.237341 1.546909 2.608808 9 H 2.996393 3.115316 4.058566 2.257378 2.937938 6 7 8 9 6 C 0.000000 7 H 1.081391 0.000000 8 H 1.196131 1.746591 0.000000 9 H 1.080654 1.796436 2.105259 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014201 -0.297090 -0.027175 2 1 0 1.070279 -1.167730 0.604448 3 1 0 2.019792 -0.068148 -0.376768 4 6 0 0.088598 0.682167 0.067766 5 1 0 0.208220 1.743775 0.028051 6 6 0 -1.086134 -0.240624 -0.012683 7 1 0 -1.450112 -0.328841 -1.027150 8 1 0 -0.059787 -0.847759 -0.106116 9 1 0 -1.888384 -0.198017 0.710085 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1555669 12.7076521 10.0537460 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4967903947 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000001 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007557 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167469028 0.071156178 0.022570616 2 1 0.000001187 -0.000000744 -0.000000697 3 1 0.000001142 -0.000000685 -0.000000258 4 6 0.000004464 -0.000000136 -0.000002005 5 1 0.000000099 -0.000000273 0.000000296 6 6 0.027814177 0.019881494 -0.002790717 7 1 0.000000607 0.000000192 -0.000000324 8 1 0.139647635 -0.091035957 -0.019776220 9 1 -0.000000283 -0.000000070 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.167469028 RMS 0.048295121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148686196 RMS 0.025380520 Search for a local minimum. Step number 29 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.70D-10 DEPred=-1.59D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.19D-04 DXMaxT set to 1.08D+00 ITU= 0 -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00232 0.01412 0.02209 0.02834 0.03988 Eigenvalues --- 0.05110 0.05697 0.08270 0.10725 0.11619 Eigenvalues --- 0.14373 0.20864 0.28900 0.34578 0.35837 Eigenvalues --- 0.36361 0.37431 0.40512 0.521481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.75905964D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.32713 4.95456 -3.57743 -5.34645 5.29644 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000985 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03539 0.00000 0.00002 -0.00002 0.00000 2.03539 R2 2.05784 0.00000 -0.00001 0.00001 0.00000 2.05784 R3 2.55267 0.01321 0.00027 -0.00024 0.00001 2.55268 R4 2.28565 0.14869 0.00000 0.00000 0.00000 2.28565 R5 2.02024 0.00000 -0.00001 0.00001 0.00000 2.02024 R6 2.82703 0.03332 -0.00029 0.00031 -0.00001 2.82701 R7 2.04353 0.00000 0.00001 -0.00001 0.00000 2.04353 R8 2.26036 0.01277 0.00000 0.00000 0.00000 2.26036 R9 2.04214 0.00000 0.00001 -0.00001 0.00000 2.04214 A1 1.88612 -0.00265 0.00011 -0.00011 0.00000 1.88612 A2 2.19008 -0.00498 -0.00039 0.00039 0.00000 2.19008 A3 1.28334 0.00581 0.00045 -0.00046 -0.00002 1.28332 A4 2.09776 0.00906 0.00011 -0.00009 0.00001 2.09777 A5 2.67863 0.00451 -0.00057 0.00057 0.00000 2.67863 A6 1.29345 -0.01457 0.00002 -0.00004 0.00000 1.29345 A7 2.26607 -0.01781 0.00015 -0.00016 0.00001 2.26608 A8 1.65802 0.03583 -0.00007 0.00011 0.00000 1.65802 A9 2.34396 -0.01755 -0.00006 0.00004 0.00000 2.34396 A10 1.94450 0.00023 0.00002 -0.00001 0.00001 1.94451 A11 1.20629 0.01612 0.00021 -0.00018 0.00001 1.20630 A12 2.12077 -0.00661 0.00012 -0.00013 0.00000 2.12077 A13 1.74581 -0.00394 -0.00058 0.00058 0.00000 1.74581 A14 1.96143 0.00177 -0.00008 0.00008 0.00000 1.96143 A15 2.35924 -0.00372 0.00038 -0.00040 -0.00001 2.35922 A16 2.12436 -0.03745 -0.00015 0.00011 0.00000 2.12436 D1 2.36684 0.00157 -0.00115 0.00116 0.00001 2.36684 D2 -0.94256 0.00371 -0.00108 0.00109 0.00001 -0.94255 D3 -0.23024 -0.00123 -0.00079 0.00078 -0.00001 -0.23025 D4 2.74355 0.00091 -0.00072 0.00071 -0.00001 2.74354 D5 -2.94591 -0.00108 -0.00014 0.00012 -0.00002 -2.94592 D6 0.02789 0.00105 -0.00006 0.00005 -0.00001 0.02787 D7 2.32443 -0.00073 -0.00072 0.00075 0.00003 2.32446 D8 -2.25576 0.00471 0.00043 -0.00042 0.00000 -2.25576 D9 -0.04085 -0.00072 0.00010 -0.00008 0.00002 -0.04083 D10 -1.65041 -0.00399 0.00065 -0.00065 0.00001 -1.65039 D11 -0.02903 -0.00252 0.00007 -0.00006 0.00001 -0.02902 D12 2.25795 0.00068 0.00062 -0.00062 0.00000 2.25796 D13 1.31102 -0.00129 0.00076 -0.00075 0.00002 1.31104 D14 2.93240 0.00019 0.00018 -0.00016 0.00002 2.93242 D15 -1.06380 0.00339 0.00073 -0.00072 0.00001 -1.06379 D16 0.03797 0.00002 -0.00009 0.00007 -0.00002 0.03795 D17 1.94437 0.00249 0.00014 -0.00015 -0.00001 1.94436 D18 -1.95491 -0.00549 -0.00047 0.00044 -0.00003 -1.95494 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.780684D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3508 -DE/DX = 0.0132 ! ! R4 R(1,8) 1.2095 -DE/DX = 0.1487 ! ! R5 R(4,5) 1.0691 -DE/DX = 0.0 ! ! R6 R(4,6) 1.496 -DE/DX = 0.0333 ! ! R7 R(6,7) 1.0814 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1961 -DE/DX = 0.0128 ! ! R9 R(6,9) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0667 -DE/DX = -0.0027 ! ! A2 A(2,1,4) 125.4822 -DE/DX = -0.005 ! ! A3 A(2,1,8) 73.5299 -DE/DX = 0.0058 ! ! A4 A(3,1,4) 120.1928 -DE/DX = 0.0091 ! ! A5 A(3,1,8) 153.4742 -DE/DX = 0.0045 ! ! A6 A(4,1,8) 74.1093 -DE/DX = -0.0146 ! ! A7 A(1,4,5) 129.8365 -DE/DX = -0.0178 ! ! A8 A(1,4,6) 94.9978 -DE/DX = 0.0358 ! ! A9 A(5,4,6) 134.2992 -DE/DX = -0.0175 ! ! A10 A(4,6,7) 111.4119 -DE/DX = 0.0002 ! ! A11 A(4,6,8) 69.1152 -DE/DX = 0.0161 ! ! A12 A(4,6,9) 121.511 -DE/DX = -0.0066 ! ! A13 A(7,6,8) 100.0275 -DE/DX = -0.0039 ! ! A14 A(7,6,9) 112.3819 -DE/DX = 0.0018 ! ! A15 A(8,6,9) 135.1743 -DE/DX = -0.0037 ! ! A16 A(1,8,6) 121.7167 -DE/DX = -0.0375 ! ! D1 D(2,1,4,5) 135.6097 -DE/DX = 0.0016 ! ! D2 D(2,1,4,6) -54.0045 -DE/DX = 0.0037 ! ! D3 D(3,1,4,5) -13.1919 -DE/DX = -0.0012 ! ! D4 D(3,1,4,6) 157.1938 -DE/DX = 0.0009 ! ! D5 D(8,1,4,5) -168.788 -DE/DX = -0.0011 ! ! D6 D(8,1,4,6) 1.5978 -DE/DX = 0.0011 ! ! D7 D(2,1,8,6) 133.1798 -DE/DX = -0.0007 ! ! D8 D(3,1,8,6) -129.2457 -DE/DX = 0.0047 ! ! D9 D(4,1,8,6) -2.3406 -DE/DX = -0.0007 ! ! D10 D(1,4,6,7) -94.5613 -DE/DX = -0.004 ! ! D11 D(1,4,6,8) -1.6632 -DE/DX = -0.0025 ! ! D12 D(1,4,6,9) 129.3712 -DE/DX = 0.0007 ! ! D13 D(5,4,6,7) 75.1162 -DE/DX = -0.0013 ! ! D14 D(5,4,6,8) 168.0143 -DE/DX = 0.0002 ! ! D15 D(5,4,6,9) -60.9513 -DE/DX = 0.0034 ! ! D16 D(4,6,8,1) 2.1756 -DE/DX = 0.0 ! ! D17 D(7,6,8,1) 111.404 -DE/DX = 0.0025 ! ! D18 D(9,6,8,1) -112.0082 -DE/DX = -0.0055 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969781 -0.393869 0.065818 2 1 0 -1.056780 -1.140922 -0.705188 3 1 0 -1.933729 -0.310406 0.565498 4 6 0 -0.120911 0.656741 0.047411 5 1 0 -0.294427 1.681829 0.296380 6 6 0 1.104841 -0.170065 -0.180474 7 1 0 1.600016 -0.407062 0.751212 8 1 0 0.134943 -0.863273 -0.083062 9 1 0 1.804324 0.062748 -0.970624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077083 0.000000 3 H 1.088964 1.753123 0.000000 4 C 1.350815 2.161908 2.118985 0.000000 5 H 2.194945 3.090670 2.593981 1.069064 0.000000 6 C 2.101144 2.427034 3.131945 1.495998 2.369568 7 H 2.659661 3.117406 3.539942 2.142103 2.856441 8 H 1.209512 1.372710 2.237341 1.546909 2.608808 9 H 2.996393 3.115316 4.058566 2.257378 2.937938 6 7 8 9 6 C 0.000000 7 H 1.081391 0.000000 8 H 1.196131 1.746591 0.000000 9 H 1.080654 1.796436 2.105259 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014201 -0.297090 -0.027175 2 1 0 1.070279 -1.167730 0.604448 3 1 0 2.019792 -0.068148 -0.376768 4 6 0 0.088598 0.682167 0.067766 5 1 0 0.208220 1.743775 0.028051 6 6 0 -1.086134 -0.240624 -0.012683 7 1 0 -1.450112 -0.328841 -1.027150 8 1 0 -0.059787 -0.847759 -0.106116 9 1 0 -1.888384 -0.198017 0.710085 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1555669 12.7076521 10.0537460 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20250 -11.17074 -11.14080 -1.15813 -0.88966 Alpha occ. eigenvalues -- -0.79951 -0.68910 -0.60248 -0.57124 -0.49642 Alpha occ. eigenvalues -- -0.41875 -0.32705 Alpha virt. eigenvalues -- 0.12538 0.28582 0.31868 0.34056 0.35491 Alpha virt. eigenvalues -- 0.37931 0.39428 0.44903 0.57911 0.91276 Alpha virt. eigenvalues -- 0.95586 0.99449 1.00400 1.03022 1.07475 Alpha virt. eigenvalues -- 1.11525 1.16779 1.22867 1.32097 1.35777 Alpha virt. eigenvalues -- 1.37227 1.38424 1.39871 1.60576 1.76824 Alpha virt. eigenvalues -- 2.04425 2.22756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.819222 0.446185 0.348468 0.453164 -0.032714 -0.386594 2 H 0.446185 0.454119 -0.033772 -0.042268 -0.000691 -0.048273 3 H 0.348468 -0.033772 0.495562 -0.045148 0.001896 0.015193 4 C 0.453164 -0.042268 -0.045148 5.549733 0.378064 0.240767 5 H -0.032714 -0.000691 0.001896 0.378064 0.417912 -0.011658 6 C -0.386594 -0.048273 0.015193 0.240767 -0.011658 5.690973 7 H -0.005467 0.001603 -0.000387 -0.049981 -0.001358 0.392774 8 H -0.038552 -0.069090 0.017559 -0.231418 0.011308 0.377006 9 H 0.011094 0.000660 -0.000187 -0.040339 -0.000192 0.363415 7 8 9 1 C -0.005467 -0.038552 0.011094 2 H 0.001603 -0.069090 0.000660 3 H -0.000387 0.017559 -0.000187 4 C -0.049981 -0.231418 -0.040339 5 H -0.001358 0.011308 -0.000192 6 C 0.392774 0.377006 0.363415 7 H 0.492811 -0.040667 -0.024137 8 H -0.040667 0.662971 -0.000616 9 H -0.024137 -0.000616 0.505406 Mulliken charges: 1 1 C -0.614806 2 H 0.291526 3 H 0.200817 4 C -0.212574 5 H 0.237433 6 C -0.633603 7 H 0.234810 8 H 0.311500 9 H 0.184897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122463 4 C 0.024859 6 C 0.097603 Electronic spatial extent (au): = 172.0996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5126 Y= 0.3193 Z= 0.0614 Tot= 0.6070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9908 YY= -19.4620 ZZ= -21.5059 XY= -0.8416 XZ= 0.0900 YZ= -0.5181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3379 YY= 1.1909 ZZ= -0.8530 XY= -0.8416 XZ= 0.0900 YZ= -0.5181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9120 YYY= 3.4055 ZZZ= -0.3344 XYY= 2.5456 XXY= -0.6775 XXZ= -0.2232 XZZ= -1.3629 YZZ= -0.5827 YYZ= 0.9755 XYZ= -1.2117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9842 YYYY= -55.2432 ZZZZ= -30.6973 XXXY= -0.3534 XXXZ= -2.4927 YYYX= -2.2250 YYYZ= -1.6036 ZZZX= 1.0519 ZZZY= -0.5423 XXYY= -34.9740 XXZZ= -27.8453 YYZZ= -15.6606 XXYZ= -0.7391 YYXZ= 0.9311 ZZXY= -0.3278 N-N= 7.449679039469D+01 E-N=-4.189969300837D+02 KE= 1.165281019632D+02 1\1\GINC-ODYSSEY\FOpt\RHF\3-21G\C3H6\VVV900\26-Feb-2015\0\\# opt=(tigh t,modredundant) freq hf/3-21g\\Title Card Required\\0,1\C,-0.969780767 6,-0.3938690177,0.065818433\H,-1.0567796247,-1.140921689,-0.7051882591 \H,-1.9337291005,-0.3104061569,0.5654984717\C,-0.1209114819,0.65674125 6,0.0474108934\H,-0.2944268524,1.6818290537,0.2963799794\C,1.104841455 2,-0.1700647449,-0.1804741844\H,1.6000163514,-0.4070618009,0.751212314 7\H,0.1349430683,-0.8632731238,-0.0830617279\H,1.8043241522,0.06274796 36,-0.9706237209\\Version=ES64L-G09RevD.01\State=1-A\HF=-116.2040076\R MSD=3.029e-09\RMSF=4.830e-02\Dipole=-0.2098829,0.1116079,0.0229553\Qua drupole=-0.3126807,0.7924819,-0.4798012,0.5916679,0.1104518,0.5733293\ PG=C01 [X(C3H6)]\\@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 22.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 26 15:58:49 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9697807676,-0.3938690177,0.065818433 H,0,-1.0567796247,-1.140921689,-0.7051882591 H,0,-1.9337291005,-0.3104061569,0.5654984717 C,0,-0.1209114819,0.656741256,0.0474108934 H,0,-0.2944268524,1.6818290537,0.2963799794 C,0,1.1048414552,-0.1700647449,-0.1804741844 H,0,1.6000163514,-0.4070618009,0.7512123147 H,0,0.1349430683,-0.8632731238,-0.0830617279 H,0,1.8043241522,0.0627479636,-0.9706237209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3508 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.2095 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0691 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.496 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1961 frozen, calculate D2E/DX2 analyt! ! R9 R(6,9) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0667 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 125.4822 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 73.5299 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.1928 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 153.4742 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 74.1093 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 129.8365 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 94.9978 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 134.2992 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 111.4119 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 69.1152 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 121.511 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 100.0275 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 112.3819 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 135.1743 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 121.7167 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 135.6097 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -54.0045 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -13.1919 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 157.1938 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,5) -168.788 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,6) 1.5978 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,6) 133.1798 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,6) -129.2457 calculate D2E/DX2 analytically ! ! D9 D(4,1,8,6) -2.3406 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) -94.5613 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) -1.6632 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,9) 129.3712 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 75.1162 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) 168.0143 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,9) -60.9513 calculate D2E/DX2 analytically ! ! D16 D(4,6,8,1) 2.1756 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,1) 111.404 calculate D2E/DX2 analytically ! ! D18 D(9,6,8,1) -112.0082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969781 -0.393869 0.065818 2 1 0 -1.056780 -1.140922 -0.705188 3 1 0 -1.933729 -0.310406 0.565498 4 6 0 -0.120911 0.656741 0.047411 5 1 0 -0.294427 1.681829 0.296380 6 6 0 1.104841 -0.170065 -0.180474 7 1 0 1.600016 -0.407062 0.751212 8 1 0 0.134943 -0.863273 -0.083062 9 1 0 1.804324 0.062748 -0.970624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077083 0.000000 3 H 1.088964 1.753123 0.000000 4 C 1.350815 2.161908 2.118985 0.000000 5 H 2.194945 3.090670 2.593981 1.069064 0.000000 6 C 2.101144 2.427034 3.131945 1.495998 2.369568 7 H 2.659661 3.117406 3.539942 2.142103 2.856441 8 H 1.209512 1.372710 2.237341 1.546909 2.608808 9 H 2.996393 3.115316 4.058566 2.257378 2.937938 6 7 8 9 6 C 0.000000 7 H 1.081391 0.000000 8 H 1.196131 1.746591 0.000000 9 H 1.080654 1.796436 2.105259 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 1.014201 -0.297090 -0.027175 2 1 0 1.070279 -1.167730 0.604448 3 1 0 2.019792 -0.068148 -0.376768 4 6 0 0.088598 0.682167 0.067766 5 1 0 0.208220 1.743775 0.028051 6 6 0 -1.086134 -0.240624 -0.012683 7 1 0 -1.450112 -0.328841 -1.027150 8 1 0 -0.059787 -0.847759 -0.106116 9 1 0 -1.888384 -0.198017 0.710085 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1555669 12.7076521 10.0537460 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.4967903947 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 39 RedAO= T EigKep= 5.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/home/vvv900/Amber/Tutorials/Reaction-1/Gau-10514.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1141309. 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) = -116.204007557 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.9972 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 39 NOA= 12 NOB= 12 NVA= 27 NVB= 27 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=1122332. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.08D-14 3.33D-08 XBig12= 1.25D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.08D-14 3.33D-08 XBig12= 7.29D-01 2.54D-01. 3 vectors produced by pass 2 Test12= 1.08D-14 3.33D-08 XBig12= 7.77D-02 1.46D-01. 3 vectors produced by pass 3 Test12= 1.08D-14 3.33D-08 XBig12= 3.17D-03 2.38D-02. 3 vectors produced by pass 4 Test12= 1.08D-14 3.33D-08 XBig12= 6.52D-05 1.81D-03. 3 vectors produced by pass 5 Test12= 1.08D-14 3.33D-08 XBig12= 1.25D-06 2.88D-04. 3 vectors produced by pass 6 Test12= 1.08D-14 3.33D-08 XBig12= 1.43D-08 3.03D-05. 3 vectors produced by pass 7 Test12= 1.08D-14 3.33D-08 XBig12= 1.43D-10 3.03D-06. 3 vectors produced by pass 8 Test12= 1.08D-14 3.33D-08 XBig12= 1.45D-12 3.05D-07. 1 vectors produced by pass 9 Test12= 1.08D-14 3.33D-08 XBig12= 1.16D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 28 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 10 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 780 ScalPx= 2.03D+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=111111111 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=1122539. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.08D-15 3.33D-09 XBig12= 6.38D-02 1.02D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-15 3.33D-09 XBig12= 2.40D-03 1.69D-02. 24 vectors produced by pass 2 Test12= 1.08D-15 3.33D-09 XBig12= 2.58D-05 1.22D-03. 24 vectors produced by pass 3 Test12= 1.08D-15 3.33D-09 XBig12= 1.08D-07 6.17D-05. 24 vectors produced by pass 4 Test12= 1.08D-15 3.33D-09 XBig12= 5.95D-10 4.79D-06. 24 vectors produced by pass 5 Test12= 1.08D-15 3.33D-09 XBig12= 2.63D-12 2.69D-07. 10 vectors produced by pass 6 Test12= 1.08D-15 3.33D-09 XBig12= 8.28D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 Solved reduced A of dimension 154 with 24 vectors. Isotropic polarizability for W= 0.000000 30.15 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20250 -11.17074 -11.14080 -1.15813 -0.88966 Alpha occ. eigenvalues -- -0.79951 -0.68910 -0.60248 -0.57124 -0.49642 Alpha occ. eigenvalues -- -0.41875 -0.32705 Alpha virt. eigenvalues -- 0.12538 0.28582 0.31868 0.34056 0.35491 Alpha virt. eigenvalues -- 0.37931 0.39428 0.44903 0.57911 0.91276 Alpha virt. eigenvalues -- 0.95586 0.99449 1.00400 1.03022 1.07475 Alpha virt. eigenvalues -- 1.11525 1.16779 1.22867 1.32097 1.35777 Alpha virt. eigenvalues -- 1.37227 1.38424 1.39871 1.60576 1.76824 Alpha virt. eigenvalues -- 2.04425 2.22756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.819222 0.446185 0.348468 0.453164 -0.032714 -0.386594 2 H 0.446185 0.454119 -0.033772 -0.042268 -0.000691 -0.048273 3 H 0.348468 -0.033772 0.495562 -0.045148 0.001896 0.015193 4 C 0.453164 -0.042268 -0.045148 5.549733 0.378064 0.240767 5 H -0.032714 -0.000691 0.001896 0.378064 0.417912 -0.011658 6 C -0.386594 -0.048273 0.015193 0.240767 -0.011658 5.690973 7 H -0.005467 0.001603 -0.000387 -0.049981 -0.001358 0.392774 8 H -0.038552 -0.069090 0.017559 -0.231418 0.011308 0.377006 9 H 0.011094 0.000660 -0.000187 -0.040339 -0.000192 0.363415 7 8 9 1 C -0.005467 -0.038552 0.011094 2 H 0.001603 -0.069090 0.000660 3 H -0.000387 0.017559 -0.000187 4 C -0.049981 -0.231418 -0.040339 5 H -0.001358 0.011308 -0.000192 6 C 0.392774 0.377006 0.363415 7 H 0.492811 -0.040667 -0.024137 8 H -0.040667 0.662971 -0.000616 9 H -0.024137 -0.000616 0.505406 Mulliken charges: 1 1 C -0.614806 2 H 0.291526 3 H 0.200817 4 C -0.212574 5 H 0.237433 6 C -0.633603 7 H 0.234810 8 H 0.311500 9 H 0.184897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122463 4 C 0.024859 6 C 0.097603 APT charges: 1 1 C -0.140117 2 H 0.052722 3 H -0.003873 4 C 0.034882 5 H 0.050359 6 C -0.215867 7 H 0.007625 8 H 0.223821 9 H -0.009553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.091267 4 C 0.085242 6 C 0.006026 Electronic spatial extent (au): = 172.0996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5126 Y= 0.3193 Z= 0.0614 Tot= 0.6070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9908 YY= -19.4620 ZZ= -21.5059 XY= -0.8416 XZ= 0.0900 YZ= -0.5181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3379 YY= 1.1909 ZZ= -0.8530 XY= -0.8416 XZ= 0.0900 YZ= -0.5181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9120 YYY= 3.4055 ZZZ= -0.3344 XYY= 2.5456 XXY= -0.6775 XXZ= -0.2232 XZZ= -1.3629 YZZ= -0.5827 YYZ= 0.9755 XYZ= -1.2117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9842 YYYY= -55.2432 ZZZZ= -30.6973 XXXY= -0.3534 XXXZ= -2.4927 YYYX= -2.2250 YYYZ= -1.6036 ZZZX= 1.0519 ZZZY= -0.5423 XXYY= -34.9740 XXZZ= -27.8453 YYZZ= -15.6606 XXYZ= -0.7391 YYXZ= 0.9311 ZZXY= -0.3278 N-N= 7.449679039469D+01 E-N=-4.189969301564D+02 KE= 1.165281019889D+02 Exact polarizability: 42.589 -2.068 29.532 -2.741 0.003 18.340 Approx polarizability: 36.758 -2.669 27.886 -3.131 0.574 16.136 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1597.2096 -648.3233 -304.4253 -157.0583 -0.0004 -0.0004 Low frequencies --- 0.0002 416.6709 765.8807 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3752935 4.1117778 3.4526115 Diagonal vibrational hyperpolarizability: 27.7103647 -2.5651363 -0.6508030 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 -- -1586.2001 -374.5909 765.7919 Red. masses -- 1.0648 1.1371 1.7595 Frc consts -- 1.5785 0.0940 0.6079 IR Inten -- 60.4800 4.0272 15.0100 Raman Activ -- 102.6468 4.0743 11.6434 Depolar (P) -- 0.4819 0.6615 0.7424 Depolar (U) -- 0.6503 0.7963 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.02 0.02 0.07 0.13 0.03 0.01 2 1 0.12 0.20 0.34 -0.19 -0.09 -0.08 0.24 -0.14 -0.24 3 1 -0.06 -0.11 -0.17 0.08 0.04 0.26 0.14 0.43 0.29 4 6 -0.04 0.01 0.01 0.02 0.00 -0.07 -0.06 -0.17 -0.06 5 1 -0.02 0.02 0.13 0.04 0.00 -0.14 -0.07 -0.15 0.28 6 6 0.00 0.03 0.02 -0.02 -0.03 0.00 -0.08 0.09 0.02 7 1 0.09 -0.14 0.00 -0.40 0.31 0.11 -0.16 -0.14 0.07 8 1 0.63 -0.03 -0.56 -0.02 0.10 -0.60 0.12 0.02 -0.01 9 1 -0.06 0.12 -0.04 0.25 -0.21 0.31 -0.08 0.58 0.00 4 5 6 A A A Frequencies -- 863.7823 1032.2685 1084.2359 Red. masses -- 1.2821 1.6810 1.3385 Frc consts -- 0.5636 1.0554 0.9271 IR Inten -- 83.8929 27.3368 124.4185 Raman Activ -- 4.4824 21.7721 2.2103 Depolar (P) -- 0.7426 0.4401 0.2438 Depolar (U) -- 0.8523 0.6112 0.3920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.02 0.06 0.00 0.03 -0.02 0.01 0.12 2 1 -0.17 0.02 0.06 0.17 -0.08 -0.09 0.06 -0.44 -0.51 3 1 0.08 -0.11 0.30 0.00 0.03 -0.14 -0.21 -0.11 -0.48 4 6 -0.03 0.05 -0.09 0.09 0.09 0.00 -0.05 0.00 0.00 5 1 -0.06 0.08 0.73 0.59 0.06 0.19 -0.14 0.00 -0.12 6 6 0.09 0.03 -0.02 -0.20 -0.04 -0.03 0.08 0.06 -0.03 7 1 -0.10 -0.37 0.10 -0.17 -0.55 0.01 0.02 -0.37 0.04 8 1 -0.05 -0.04 0.13 0.08 0.21 0.04 0.04 0.06 -0.12 9 1 0.27 -0.09 0.19 -0.12 -0.29 0.06 0.17 0.01 0.06 7 8 9 A A A Frequencies -- 1121.6219 1164.6095 1225.6551 Red. masses -- 1.4488 1.3447 1.4350 Frc consts -- 1.0739 1.0746 1.2701 IR Inten -- 3.5881 9.1641 23.0461 Raman Activ -- 7.6241 6.3270 6.0094 Depolar (P) -- 0.7272 0.7388 0.7232 Depolar (U) -- 0.8421 0.8498 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.00 -0.13 -0.03 -0.01 -0.04 0.03 -0.02 2 1 0.11 0.27 0.40 0.36 0.10 0.14 -0.10 0.03 -0.02 3 1 0.01 -0.14 -0.32 -0.19 0.60 0.15 0.01 -0.13 0.01 4 6 -0.02 -0.06 0.06 0.00 -0.05 0.04 0.02 0.05 0.10 5 1 -0.37 -0.03 -0.05 0.44 -0.11 -0.25 0.12 0.04 -0.12 6 6 -0.05 0.09 -0.11 0.07 0.06 -0.04 0.02 -0.13 -0.08 7 1 -0.36 -0.03 0.02 -0.05 -0.12 0.03 -0.42 -0.15 0.08 8 1 -0.11 0.07 0.22 -0.04 -0.12 0.00 0.08 -0.09 0.05 9 1 0.33 -0.21 0.32 0.22 -0.14 0.13 0.22 0.79 0.10 10 11 12 A A A Frequencies -- 1231.4274 1361.9190 1574.1510 Red. masses -- 1.2496 1.5653 1.9711 Frc consts -- 1.1165 1.7107 2.8778 IR Inten -- 11.0658 35.2497 1.8227 Raman Activ -- 6.8385 20.3289 27.4369 Depolar (P) -- 0.7459 0.1453 0.2231 Depolar (U) -- 0.8544 0.2537 0.3648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.09 0.02 0.15 -0.02 -0.09 0.09 0.02 2 1 0.22 0.06 0.11 -0.55 0.19 0.04 -0.45 0.18 0.09 3 1 -0.23 0.06 -0.49 0.06 -0.34 -0.11 -0.28 0.37 -0.23 4 6 0.00 -0.02 -0.09 -0.07 -0.14 0.02 0.24 -0.10 -0.01 5 1 0.25 -0.03 0.45 0.62 -0.23 -0.02 -0.45 -0.05 0.16 6 6 0.01 -0.06 -0.01 0.03 0.04 0.01 -0.03 0.00 0.01 7 1 -0.09 0.54 -0.03 0.11 -0.11 0.00 -0.01 -0.29 0.02 8 1 -0.03 -0.10 0.14 0.01 -0.03 -0.02 -0.13 -0.05 -0.19 9 1 0.02 0.13 0.01 0.05 -0.10 0.02 -0.12 0.04 -0.09 13 14 15 A A A Frequencies -- 1610.1955 1712.1530 2123.6680 Red. masses -- 1.1351 1.4109 1.0314 Frc consts -- 1.7340 2.4368 2.7406 IR Inten -- 3.9077 28.5474 111.1138 Raman Activ -- 8.1249 23.3665 36.6237 Depolar (P) -- 0.6451 0.6430 0.3630 Depolar (U) -- 0.7842 0.7827 0.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.11 0.12 0.01 -0.01 0.01 0.00 2 1 -0.04 0.03 0.07 0.56 -0.01 -0.17 0.37 0.17 0.11 3 1 -0.01 0.03 -0.07 0.15 -0.55 0.25 0.07 -0.21 -0.01 4 6 -0.03 0.01 0.01 0.08 -0.06 -0.01 -0.01 -0.02 0.01 5 1 0.05 0.00 0.00 -0.12 -0.06 -0.02 0.03 -0.04 0.08 6 6 0.09 0.03 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.02 7 1 -0.65 -0.07 0.27 -0.18 0.05 0.05 0.13 -0.15 -0.02 8 1 -0.09 -0.05 -0.03 0.22 -0.28 0.10 -0.63 0.38 -0.38 9 1 -0.42 -0.15 -0.51 -0.08 -0.17 -0.03 -0.01 0.17 -0.08 16 17 18 A A A Frequencies -- 2332.1763 3159.2168 3228.8375 Red. masses -- 1.0855 1.0815 1.0563 Frc consts -- 3.4786 6.3599 6.4883 IR Inten -- 101.3302 86.6856 24.9940 Raman Activ -- 18.9391 157.7364 149.3584 Depolar (P) -- 0.7459 0.3840 0.1790 Depolar (U) -- 0.8545 0.5549 0.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.01 -0.08 -0.01 0.02 0.01 0.00 0.00 2 1 0.02 0.02 0.01 -0.04 -0.08 0.05 0.00 -0.01 0.01 3 1 0.10 0.02 -0.09 0.90 0.21 -0.33 -0.06 -0.01 0.02 4 6 -0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.06 0.02 -0.01 -0.08 0.00 0.00 0.06 0.00 6 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 7 1 0.09 -0.11 -0.05 0.01 0.02 0.06 0.19 0.06 0.58 8 1 -0.35 -0.87 -0.26 0.04 0.05 0.02 0.00 -0.04 -0.01 9 1 -0.01 0.02 0.06 0.03 0.00 -0.03 0.56 -0.03 -0.54 19 20 21 A A A Frequencies -- 3277.3922 3292.8709 3398.3845 Red. masses -- 1.0932 1.1074 1.1007 Frc consts -- 6.9187 7.0746 7.4894 IR Inten -- 4.6612 29.5390 7.6710 Raman Activ -- 83.3329 80.5878 96.3995 Depolar (P) -- 0.4002 0.7447 0.2139 Depolar (U) -- 0.5717 0.8537 0.3524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 0.00 -0.01 0.01 -0.01 0.01 0.00 2 1 -0.03 0.79 -0.58 -0.01 0.13 -0.10 0.00 -0.02 0.02 3 1 0.07 0.00 -0.01 0.03 0.01 -0.01 0.06 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.00 5 1 0.00 0.03 0.00 0.00 0.02 0.00 0.10 0.99 -0.04 6 6 0.00 0.00 -0.02 -0.02 0.01 0.09 0.01 0.00 0.00 7 1 0.04 0.02 0.13 -0.27 -0.06 -0.72 -0.01 0.00 -0.02 8 1 0.04 -0.01 0.03 0.03 -0.02 0.02 0.00 0.02 0.00 9 1 -0.06 0.00 0.06 0.45 -0.03 -0.40 -0.04 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 52.83886 142.02004 179.50933 X 0.99999 -0.00474 0.00143 Y 0.00478 0.99947 -0.03223 Z -0.00127 0.03224 0.99948 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.63921 0.60987 0.48250 Rotational constants (GHZ): 34.15557 12.70765 10.05375 2 imaginary frequencies ignored. Zero-point vibrational energy 212698.2 (Joules/Mol) 50.83608 (Kcal/Mol) Vibrational temperatures: 1101.80 1242.79 1485.20 1559.97 1613.76 (Kelvin) 1675.61 1763.44 1771.75 1959.50 2264.85 2316.71 2463.40 3055.48 3355.48 4545.40 4645.57 4715.43 4737.70 4889.51 Zero-point correction= 0.081012 (Hartree/Particle) Thermal correction to Energy= 0.084145 Thermal correction to Enthalpy= 0.085089 Thermal correction to Gibbs Free Energy= 0.056709 Sum of electronic and zero-point Energies= -116.122995 Sum of electronic and thermal Energies= -116.119863 Sum of electronic and thermal Enthalpies= -116.118919 Sum of electronic and thermal Free Energies= -116.147298 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.802 8.999 59.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.826 Vibrational 51.024 3.037 0.768 Q Log10(Q) Ln(Q) Total Bot 0.823241D-26 -26.084473 -60.061719 Total V=0 0.150866D+12 11.178590 25.739655 Vib (Bot) 0.584694D-37 -37.233071 -85.732315 Vib (V=0) 0.107150D+01 0.029992 0.069058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.131384D+05 4.118541 9.483292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.167469026 0.071156176 0.022570616 2 1 0.000001188 -0.000000744 -0.000000698 3 1 0.000001143 -0.000000684 -0.000000258 4 6 0.000004463 -0.000000137 -0.000002005 5 1 0.000000099 -0.000000272 0.000000295 6 6 0.027814177 0.019881495 -0.002790717 7 1 0.000000607 0.000000192 -0.000000324 8 1 0.139647632 -0.091035956 -0.019776218 9 1 -0.000000283 -0.000000070 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.167469026 RMS 0.048295121 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.148686193 RMS 0.025380520 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00227 0.01509 0.02056 0.02706 0.03911 Eigenvalues --- 0.05299 0.05555 0.07897 0.09168 0.10268 Eigenvalues --- 0.10973 0.19546 0.25075 0.35422 0.37308 Eigenvalues --- 0.37971 0.38119 0.40536 0.486531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 72.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03539 0.00000 0.00000 0.00000 0.00000 2.03539 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.55267 0.01321 0.00000 0.00000 0.00000 2.55267 R4 2.28565 0.14869 0.00000 0.00000 0.00000 2.28565 R5 2.02024 0.00000 0.00000 0.00000 0.00000 2.02024 R6 2.82703 0.03332 0.00000 0.00000 0.00000 2.82703 R7 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R8 2.26036 0.01277 0.00000 0.00000 0.00000 2.26036 R9 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A1 1.88612 -0.00265 0.00000 0.00000 0.00000 1.88612 A2 2.19008 -0.00498 0.00000 0.00000 0.00000 2.19008 A3 1.28334 0.00581 0.00000 -0.00002 -0.00002 1.28332 A4 2.09776 0.00906 0.00000 0.00001 0.00001 2.09777 A5 2.67863 0.00451 0.00000 0.00001 0.00001 2.67864 A6 1.29345 -0.01457 0.00000 -0.00001 -0.00001 1.29344 A7 2.26607 -0.01781 0.00000 -0.00001 -0.00001 2.26607 A8 1.65802 0.03583 0.00000 0.00001 0.00001 1.65803 A9 2.34396 -0.01755 0.00000 0.00000 0.00000 2.34396 A10 1.94450 0.00023 0.00000 0.00001 0.00001 1.94451 A11 1.20629 0.01612 0.00000 -0.00001 -0.00001 1.20628 A12 2.12077 -0.00661 0.00000 -0.00001 -0.00001 2.12076 A13 1.74581 -0.00394 0.00000 0.00003 0.00003 1.74584 A14 1.96143 0.00177 0.00000 0.00000 0.00000 1.96144 A15 2.35924 -0.00372 0.00000 -0.00002 -0.00002 2.35922 A16 2.12436 -0.03745 0.00000 0.00001 0.00001 2.12437 D1 2.36684 0.00157 0.00000 0.00005 0.00005 2.36688 D2 -0.94256 0.00371 0.00000 0.00004 0.00004 -0.94251 D3 -0.23024 -0.00123 0.00000 0.00002 0.00002 -0.23022 D4 2.74355 0.00091 0.00000 0.00001 0.00001 2.74356 D5 -2.94591 -0.00108 0.00000 0.00000 0.00000 -2.94590 D6 0.02789 0.00105 0.00000 0.00000 0.00000 0.02789 D7 2.32443 -0.00073 0.00000 0.00003 0.00003 2.32445 D8 -2.25576 0.00471 0.00000 -0.00001 -0.00001 -2.25577 D9 -0.04085 -0.00072 0.00000 0.00000 0.00000 -0.04085 D10 -1.65041 -0.00399 0.00000 -0.00002 -0.00002 -1.65043 D11 -0.02903 -0.00252 0.00000 0.00000 0.00000 -0.02903 D12 2.25795 0.00068 0.00000 -0.00003 -0.00003 2.25793 D13 1.31102 -0.00129 0.00000 -0.00003 -0.00003 1.31100 D14 2.93240 0.00019 0.00000 -0.00001 -0.00001 2.93240 D15 -1.06380 0.00339 0.00000 -0.00003 -0.00003 -1.06383 D16 0.03797 0.00002 0.00000 0.00000 0.00000 0.03797 D17 1.94437 0.00249 0.00000 0.00000 0.00000 1.94436 D18 -1.95491 -0.00549 0.00000 0.00002 0.00002 -1.95489 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-8.406049D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3508 -DE/DX = 0.0132 ! ! R4 R(1,8) 1.2095 -DE/DX = 0.1487 ! ! R5 R(4,5) 1.0691 -DE/DX = 0.0 ! ! R6 R(4,6) 1.496 -DE/DX = 0.0333 ! ! R7 R(6,7) 1.0814 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1961 -DE/DX = 0.0128 ! ! R9 R(6,9) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0667 -DE/DX = -0.0027 ! ! A2 A(2,1,4) 125.4822 -DE/DX = -0.005 ! ! A3 A(2,1,8) 73.5299 -DE/DX = 0.0058 ! ! A4 A(3,1,4) 120.1928 -DE/DX = 0.0091 ! ! A5 A(3,1,8) 153.4742 -DE/DX = 0.0045 ! ! A6 A(4,1,8) 74.1093 -DE/DX = -0.0146 ! ! A7 A(1,4,5) 129.8365 -DE/DX = -0.0178 ! ! A8 A(1,4,6) 94.9978 -DE/DX = 0.0358 ! ! A9 A(5,4,6) 134.2992 -DE/DX = -0.0175 ! ! A10 A(4,6,7) 111.4119 -DE/DX = 0.0002 ! ! A11 A(4,6,8) 69.1152 -DE/DX = 0.0161 ! ! A12 A(4,6,9) 121.511 -DE/DX = -0.0066 ! ! A13 A(7,6,8) 100.0275 -DE/DX = -0.0039 ! ! A14 A(7,6,9) 112.3819 -DE/DX = 0.0018 ! ! A15 A(8,6,9) 135.1743 -DE/DX = -0.0037 ! ! A16 A(1,8,6) 121.7167 -DE/DX = -0.0375 ! ! D1 D(2,1,4,5) 135.6097 -DE/DX = 0.0016 ! ! D2 D(2,1,4,6) -54.0045 -DE/DX = 0.0037 ! ! D3 D(3,1,4,5) -13.1919 -DE/DX = -0.0012 ! ! D4 D(3,1,4,6) 157.1938 -DE/DX = 0.0009 ! ! D5 D(8,1,4,5) -168.788 -DE/DX = -0.0011 ! ! D6 D(8,1,4,6) 1.5978 -DE/DX = 0.0011 ! ! D7 D(2,1,8,6) 133.1798 -DE/DX = -0.0007 ! ! D8 D(3,1,8,6) -129.2457 -DE/DX = 0.0047 ! ! D9 D(4,1,8,6) -2.3406 -DE/DX = -0.0007 ! ! D10 D(1,4,6,7) -94.5613 -DE/DX = -0.004 ! ! D11 D(1,4,6,8) -1.6632 -DE/DX = -0.0025 ! ! D12 D(1,4,6,9) 129.3712 -DE/DX = 0.0007 ! ! D13 D(5,4,6,7) 75.1162 -DE/DX = -0.0013 ! ! D14 D(5,4,6,8) 168.0143 -DE/DX = 0.0002 ! ! D15 D(5,4,6,9) -60.9513 -DE/DX = 0.0034 ! ! D16 D(4,6,8,1) 2.1756 -DE/DX = 0.0 ! ! D17 D(7,6,8,1) 111.404 -DE/DX = 0.0025 ! ! 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 26 15:58:51 2015.