Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359145/Gau-11419.inp" -scrdir="/scratch/webmo-13362/359145/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11420. 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: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Cyclohexane (C6H12) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51653 B2 1.51653 B3 1.51653 B4 1.51653 B5 1.51653 B6 1.10775 B7 1.10836 B8 1.10836 B9 1.10775 B10 1.10836 B11 1.10775 B12 1.10836 B13 1.10775 B14 1.10836 B15 1.10775 B16 1.10836 B17 1.10775 A1 111.39682 A2 111.39682 A3 111.39682 A4 111.39682 A5 110.15532 A6 109.64432 A7 109.64432 A8 110.15532 A9 109.64432 A10 110.15532 A11 109.64432 A12 110.15532 A13 109.64432 A14 110.15532 A15 109.64432 A16 110.15532 D1 54.94449 D2 -54.94449 D3 -54.94449 D4 177.49435 D5 -66.60579 D6 66.60579 D7 -177.49435 D8 66.60579 D9 -177.49435 D10 -66.60579 D11 177.49435 D12 66.60579 D13 -177.49435 D14 66.60579 D15 -177.49435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 estimate D2E/DX2 ! ! R2 R(1,6) 1.5165 estimate D2E/DX2 ! ! R3 R(1,17) 1.1084 estimate D2E/DX2 ! ! R4 R(1,18) 1.1078 estimate D2E/DX2 ! ! R5 R(2,3) 1.5165 estimate D2E/DX2 ! ! R6 R(2,15) 1.1084 estimate D2E/DX2 ! ! R7 R(2,16) 1.1078 estimate D2E/DX2 ! ! R8 R(3,4) 1.5165 estimate D2E/DX2 ! ! R9 R(3,13) 1.1084 estimate D2E/DX2 ! ! R10 R(3,14) 1.1078 estimate D2E/DX2 ! ! R11 R(4,5) 1.5165 estimate D2E/DX2 ! ! R12 R(4,11) 1.1084 estimate D2E/DX2 ! ! R13 R(4,12) 1.1078 estimate D2E/DX2 ! ! R14 R(5,6) 1.5165 estimate D2E/DX2 ! ! R15 R(5,9) 1.1084 estimate D2E/DX2 ! ! R16 R(5,10) 1.1078 estimate D2E/DX2 ! ! R17 R(6,7) 1.1078 estimate D2E/DX2 ! ! R18 R(6,8) 1.1084 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3968 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.6443 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.1553 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.6443 estimate D2E/DX2 ! ! A5 A(6,1,18) 110.1553 estimate D2E/DX2 ! ! A6 A(17,1,18) 105.685 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3968 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.6443 estimate D2E/DX2 ! ! A9 A(1,2,16) 110.1553 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.6443 estimate D2E/DX2 ! ! A11 A(3,2,16) 110.1553 estimate D2E/DX2 ! ! A12 A(15,2,16) 105.685 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3968 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.6443 estimate D2E/DX2 ! ! A15 A(2,3,14) 110.1553 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.6443 estimate D2E/DX2 ! ! A17 A(4,3,14) 110.1553 estimate D2E/DX2 ! ! A18 A(13,3,14) 105.685 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.3968 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.6443 estimate D2E/DX2 ! ! A21 A(3,4,12) 110.1553 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.6443 estimate D2E/DX2 ! ! A23 A(5,4,12) 110.1553 estimate D2E/DX2 ! ! A24 A(11,4,12) 105.685 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3968 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.6443 estimate D2E/DX2 ! ! A27 A(4,5,10) 110.1553 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.6443 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.1553 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.685 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.3968 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.1553 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.6443 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.1553 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.6443 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.685 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9445 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 66.6058 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -177.4943 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 66.6058 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -171.8439 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -55.9441 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -177.4943 estimate D2E/DX2 ! ! D8 D(18,1,2,15) -55.9441 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 59.9558 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.9445 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.4943 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.6058 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -66.6058 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 55.9441 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 171.8439 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 177.4943 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -59.9558 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 55.9441 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.9445 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -66.6058 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 177.4943 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -66.6058 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 171.8439 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 55.9441 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 177.4943 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 55.9441 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -59.9558 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.9445 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 66.6058 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -177.4943 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 66.6058 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -171.8439 estimate D2E/DX2 ! ! D33 D(13,3,4,12) -55.9441 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -177.4943 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -55.9441 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 59.9558 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.9445 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -66.6058 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 177.4943 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -66.6058 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 171.8439 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 55.9441 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 177.4943 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 55.9441 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -59.9558 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.9445 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -177.4943 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 66.6058 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 66.6058 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -55.9441 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -171.8439 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -177.4943 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 59.9558 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -55.9441 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.516534 3 6 0 1.412009 0.000000 2.069804 4 6 0 2.223024 1.155865 1.516534 5 6 0 2.223024 1.155865 0.000000 6 6 0 0.811015 1.155865 -0.553270 7 1 0 0.834654 1.110402 -1.659837 8 1 0 0.312881 2.113905 -0.303307 9 1 0 2.769215 0.266315 -0.372609 10 1 0 2.782533 2.032435 -0.381694 11 1 0 1.808558 2.113905 1.889143 12 1 0 3.261946 1.110402 1.898229 13 1 0 1.910143 -0.958040 1.819842 14 1 0 1.388370 0.045463 3.176371 15 1 0 -0.546191 0.889550 1.889143 16 1 0 -0.559509 -0.876570 1.898229 17 1 0 0.414466 -0.958040 -0.372609 18 1 0 -1.038922 0.045463 -0.381694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516534 0.000000 3 C 2.505566 1.516534 0.000000 4 C 2.928777 2.505566 1.516534 0.000000 5 C 2.505566 2.928777 2.505566 1.516534 0.000000 6 C 1.516534 2.505566 2.928777 2.505566 1.516534 7 H 2.164416 3.466839 3.934025 3.466839 2.164416 8 H 2.158352 2.806833 3.362787 2.806833 2.158352 9 H 2.806833 3.362787 2.806833 2.158352 1.108359 10 H 3.466839 3.934025 3.466839 2.164416 1.107753 11 H 3.362787 2.806833 2.158352 1.108359 2.158352 12 H 3.934025 3.466839 2.164416 1.107753 2.164416 13 H 2.806833 2.158352 1.108359 2.158352 2.806833 14 H 3.466839 2.164416 1.107753 2.164416 3.466839 15 H 2.158352 1.108359 2.158352 2.806833 3.362787 16 H 2.164416 1.107753 2.164416 3.466839 3.934025 17 H 1.108359 2.158352 2.806833 3.362787 2.806833 18 H 1.107753 2.164416 3.466839 3.934025 3.466839 6 7 8 9 10 6 C 0.000000 7 H 1.107753 0.000000 8 H 1.108359 1.766193 0.000000 9 H 2.158352 2.472239 3.074406 0.000000 10 H 2.164416 2.505600 2.472239 1.766193 0.000000 11 H 2.806833 3.814547 2.654032 3.074406 2.472239 12 H 3.466839 4.307154 3.814547 2.472239 2.505599 13 H 3.362787 4.188472 4.061510 2.654032 3.814547 14 H 3.934025 4.982931 4.188472 3.814547 4.307154 15 H 2.806833 3.814547 2.654032 4.061510 4.188472 16 H 3.466839 4.307154 3.814547 4.188472 4.982931 17 H 2.158352 2.472239 3.074406 2.654032 3.814547 18 H 2.164416 2.505599 2.472239 3.814547 4.307154 11 12 13 14 15 11 H 0.000000 12 H 1.766193 0.000000 13 H 3.074406 2.472239 0.000000 14 H 2.472239 2.505599 1.766193 0.000000 15 H 2.654032 3.814547 3.074406 2.472239 0.000000 16 H 3.814547 4.307154 2.472239 2.505599 1.766193 17 H 4.061510 4.188472 2.654032 3.814547 3.074406 18 H 4.188472 4.982931 3.814547 4.307154 2.472239 16 17 18 16 H 0.000000 17 H 2.472239 0.000000 18 H 2.505599 1.766193 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252783 0.723294 0.227627 2 6 0 1.252783 -0.723294 -0.227627 3 6 0 0.000000 -1.446589 0.227627 4 6 0 -1.252783 -0.723294 -0.227627 5 6 0 -1.252783 0.723294 0.227627 6 6 0 0.000000 1.446589 -0.227627 7 1 0 0.000000 2.486737 0.153435 8 1 0 0.000000 1.532306 -1.332667 9 1 0 -1.327016 0.766153 1.332667 10 1 0 -2.153577 1.243368 -0.153435 11 1 0 -1.327016 -0.766153 -1.332667 12 1 0 -2.153577 -1.243368 0.153435 13 1 0 0.000000 -1.532306 1.332667 14 1 0 0.000000 -2.486737 -0.153435 15 1 0 1.327016 -0.766153 -1.332667 16 1 0 2.153577 -1.243368 0.153435 17 1 0 1.327016 0.766153 1.332667 18 1 0 2.153577 1.243368 -0.153435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3664106 4.3664106 2.4986588 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 34 symmetry adapted cartesian basis functions of BU symmetry. There are 34 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of BU symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.9486599300 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 4.00D+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= 114 RedAO= T EigKep= 2.36D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (A1U) (EU) (EU) (EU) (EU) (EG) (EG) (A1G) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2G) (A2U) (EG) (EG) (A1G) (A1U) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=26948326. 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) = -234.204100703 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3240334079D-01 E2= -0.9475392919D-01 alpha-beta T2 = 0.1989345197D+00 E2= -0.5973400493D+00 beta-beta T2 = 0.3240334079D-01 E2= -0.9475392919D-01 ANorm= 0.1124162444D+01 E2 = -0.7868479077D+00 EUMP2 = -0.23499094861072D+03 IDoAtm=111111111111111111 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 symmetry-blocked form, NReq=26891025. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=3.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.37D-03 Max=2.43D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=2.69D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.84D-05 Max=5.11D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.53D-06 Max=5.06D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.30D-07 Max=5.09D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.06D-08 Max=7.22D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.56D-09 Max=7.09D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.05D-10 Max=4.34D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-11 Max=4.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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 (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1U) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1G) (A1U) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.21501 -11.21472 -11.21472 -11.21409 -11.21409 Alpha occ. eigenvalues -- -11.21376 -1.11761 -1.00125 -1.00125 -0.82323 Alpha occ. eigenvalues -- -0.82323 -0.74361 -0.64868 -0.60018 -0.59309 Alpha occ. eigenvalues -- -0.59309 -0.52300 -0.52300 -0.51714 -0.47633 Alpha occ. eigenvalues -- -0.47633 -0.44435 -0.42357 -0.42357 Alpha virt. eigenvalues -- 0.22238 0.24825 0.27789 0.27789 0.30771 Alpha virt. eigenvalues -- 0.32117 0.32571 0.32571 0.33576 0.33576 Alpha virt. eigenvalues -- 0.34481 0.34481 0.41570 0.41570 0.42733 Alpha virt. eigenvalues -- 0.46586 0.46586 0.48277 0.70925 0.73829 Alpha virt. eigenvalues -- 0.74715 0.74715 0.75034 0.79404 0.79404 Alpha virt. eigenvalues -- 0.91692 0.91692 0.96257 1.00471 1.00747 Alpha virt. eigenvalues -- 1.00747 1.04173 1.07492 1.07492 1.13063 Alpha virt. eigenvalues -- 1.13063 1.14477 1.15195 1.15195 1.15546 Alpha virt. eigenvalues -- 1.18685 1.18685 1.22006 1.23466 1.24673 Alpha virt. eigenvalues -- 1.24673 1.28973 1.42076 1.42076 1.64111 Alpha virt. eigenvalues -- 1.64111 1.66177 1.66177 1.80291 1.85843 Alpha virt. eigenvalues -- 1.97038 1.97038 2.00463 2.04948 2.20720 Alpha virt. eigenvalues -- 2.20720 2.23493 2.23493 2.30336 2.30336 Alpha virt. eigenvalues -- 2.32863 2.36079 2.42652 2.48048 2.48048 Alpha virt. eigenvalues -- 2.59796 2.59796 2.69602 2.69602 2.72613 Alpha virt. eigenvalues -- 2.74283 2.74283 2.74708 2.98735 2.98735 Alpha virt. eigenvalues -- 3.04150 3.07023 3.07023 3.15171 4.57849 Alpha virt. eigenvalues -- 4.69048 4.69048 4.98581 4.98993 4.98993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117508 0.335970 -0.057546 -0.004810 -0.057546 0.335970 2 C 0.335970 5.117508 0.335970 -0.057546 -0.004810 -0.057546 3 C -0.057546 0.335970 5.117508 0.335970 -0.057546 -0.004810 4 C -0.004810 -0.057546 0.335970 5.117508 0.335970 -0.057546 5 C -0.057546 -0.004810 -0.057546 0.335970 5.117508 0.335970 6 C 0.335970 -0.057546 -0.004810 -0.057546 0.335970 5.117508 7 H -0.038623 0.004648 -0.000393 0.004648 -0.038623 0.403466 8 H -0.044035 -0.003134 0.000336 -0.003134 -0.044035 0.396310 9 H -0.003134 0.000336 -0.003134 -0.044035 0.396310 -0.044035 10 H 0.004648 -0.000393 0.004648 -0.038623 0.403466 -0.038623 11 H 0.000336 -0.003134 -0.044035 0.396310 -0.044035 -0.003134 12 H -0.000393 0.004648 -0.038623 0.403466 -0.038623 0.004648 13 H -0.003134 -0.044035 0.396310 -0.044035 -0.003134 0.000336 14 H 0.004648 -0.038623 0.403466 -0.038623 0.004648 -0.000393 15 H -0.044035 0.396310 -0.044035 -0.003134 0.000336 -0.003134 16 H -0.038623 0.403466 -0.038623 0.004648 -0.000393 0.004648 17 H 0.396310 -0.044035 -0.003134 0.000336 -0.003134 -0.044035 18 H 0.403466 -0.038623 0.004648 -0.000393 0.004648 -0.038623 7 8 9 10 11 12 1 C -0.038623 -0.044035 -0.003134 0.004648 0.000336 -0.000393 2 C 0.004648 -0.003134 0.000336 -0.000393 -0.003134 0.004648 3 C -0.000393 0.000336 -0.003134 0.004648 -0.044035 -0.038623 4 C 0.004648 -0.003134 -0.044035 -0.038623 0.396310 0.403466 5 C -0.038623 -0.044035 0.396310 0.403466 -0.044035 -0.038623 6 C 0.403466 0.396310 -0.044035 -0.038623 -0.003134 0.004648 7 H 0.548734 -0.029278 -0.003443 -0.002596 -0.000089 -0.000096 8 H -0.029278 0.569489 0.004727 -0.003443 0.002988 -0.000089 9 H -0.003443 0.004727 0.569489 -0.029278 0.004727 -0.003443 10 H -0.002596 -0.003443 -0.029278 0.548734 -0.003443 -0.002596 11 H -0.000089 0.002988 0.004727 -0.003443 0.569489 -0.029278 12 H -0.000096 -0.000089 -0.003443 -0.002596 -0.029278 0.548734 13 H -0.000046 0.000084 0.002988 -0.000089 0.004727 -0.003443 14 H 0.000013 -0.000046 -0.000089 -0.000096 -0.003443 -0.002596 15 H -0.000089 0.002988 0.000084 -0.000046 0.002988 -0.000089 16 H -0.000096 -0.000089 -0.000046 0.000013 -0.000089 -0.000096 17 H -0.003443 0.004727 0.002988 -0.000089 0.000084 -0.000046 18 H -0.002596 -0.003443 -0.000089 -0.000096 -0.000046 0.000013 13 14 15 16 17 18 1 C -0.003134 0.004648 -0.044035 -0.038623 0.396310 0.403466 2 C -0.044035 -0.038623 0.396310 0.403466 -0.044035 -0.038623 3 C 0.396310 0.403466 -0.044035 -0.038623 -0.003134 0.004648 4 C -0.044035 -0.038623 -0.003134 0.004648 0.000336 -0.000393 5 C -0.003134 0.004648 0.000336 -0.000393 -0.003134 0.004648 6 C 0.000336 -0.000393 -0.003134 0.004648 -0.044035 -0.038623 7 H -0.000046 0.000013 -0.000089 -0.000096 -0.003443 -0.002596 8 H 0.000084 -0.000046 0.002988 -0.000089 0.004727 -0.003443 9 H 0.002988 -0.000089 0.000084 -0.000046 0.002988 -0.000089 10 H -0.000089 -0.000096 -0.000046 0.000013 -0.000089 -0.000096 11 H 0.004727 -0.003443 0.002988 -0.000089 0.000084 -0.000046 12 H -0.003443 -0.002596 -0.000089 -0.000096 -0.000046 0.000013 13 H 0.569489 -0.029278 0.004727 -0.003443 0.002988 -0.000089 14 H -0.029278 0.548734 -0.003443 -0.002596 -0.000089 -0.000096 15 H 0.004727 -0.003443 0.569489 -0.029278 0.004727 -0.003443 16 H -0.003443 -0.002596 -0.029278 0.548734 -0.003443 -0.002596 17 H 0.002988 -0.000089 0.004727 -0.003443 0.569489 -0.029278 18 H -0.000089 -0.000096 -0.003443 -0.002596 -0.029278 0.548734 Mulliken charges: 1 1 C -0.306978 2 C -0.306978 3 C -0.306978 4 C -0.306978 5 C -0.306978 6 C -0.306978 7 H 0.157902 8 H 0.149076 9 H 0.149076 10 H 0.157902 11 H 0.149076 12 H 0.157902 13 H 0.149076 14 H 0.157902 15 H 0.149076 16 H 0.157902 17 H 0.149076 18 H 0.157902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 587.7573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9247 YY= -40.9247 ZZ= -40.1568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2560 YY= -0.2560 ZZ= 0.5119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.1064 YYYY= -357.1064 ZZZZ= -98.6256 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.8413 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.0355 XXZZ= -77.7544 YYZZ= -77.7544 XXYZ= -2.8413 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.569486599300D+02 E-N=-1.058192160278D+03 KE= 2.339644422358D+02 Symmetry AG KE= 7.759456682188D+01 Symmetry BG KE= 3.920582588867D+01 Symmetry AU KE= 4.181025432687D+01 Symmetry BU KE= 7.535379519839D+01 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 -0.010725262 -0.008389404 -0.008887490 2 6 -0.013027798 -0.003961037 0.008887490 3 6 0.004362084 -0.008389404 0.013228415 4 6 0.010725262 0.008389404 0.008887490 5 6 0.013027798 0.003961037 -0.008887490 6 6 -0.004362084 0.008389404 -0.013228415 7 1 -0.000085543 0.000164520 0.006475904 8 1 0.002821543 -0.005426549 0.000389505 9 1 -0.004059213 0.003662612 0.002769172 10 1 -0.003346446 -0.005055815 0.002282926 11 1 0.000666711 -0.005426549 -0.002769172 12 1 -0.006060767 0.000164520 -0.002282926 13 1 -0.002821543 0.005426549 -0.000389505 14 1 0.000085543 -0.000164520 -0.006475904 15 1 0.004059213 -0.003662612 -0.002769172 16 1 0.003346446 0.005055815 -0.002282926 17 1 -0.000666711 0.005426549 0.002769172 18 1 0.006060767 -0.000164520 0.002282926 ------------------------------------------------------------------- Cartesian Forces: Max 0.013228415 RMS 0.006181808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007016895 RMS 0.002672743 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00729 0.00729 0.00820 0.02058 0.02058 Eigenvalues --- 0.03748 0.04046 0.04046 0.04343 0.04902 Eigenvalues --- 0.04902 0.04965 0.05606 0.05606 0.06052 Eigenvalues --- 0.06222 0.08178 0.08178 0.08262 0.08262 Eigenvalues --- 0.08262 0.08263 0.08275 0.08275 0.12129 Eigenvalues --- 0.12160 0.12160 0.16103 0.16103 0.21842 Eigenvalues --- 0.29019 0.29175 0.29175 0.30703 0.30703 Eigenvalues --- 0.30703 0.32774 0.32774 0.32774 0.32774 Eigenvalues --- 0.32774 0.32774 0.32839 0.32839 0.32839 Eigenvalues --- 0.32839 0.32839 0.32839 RFO step: Lambda=-2.70551381D-03 EMin= 7.29073706D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00838933 RMS(Int)= 0.00008479 Iteration 2 RMS(Cart)= 0.00007944 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86583 0.00702 0.00000 0.02265 0.02265 2.88849 R2 2.86583 0.00702 0.00000 0.02265 0.02265 2.88849 R3 2.09450 -0.00587 0.00000 -0.01777 -0.01777 2.07673 R4 2.09335 -0.00648 0.00000 -0.01956 -0.01956 2.07379 R5 2.86583 0.00702 0.00000 0.02265 0.02265 2.88849 R6 2.09450 -0.00587 0.00000 -0.01777 -0.01777 2.07673 R7 2.09335 -0.00648 0.00000 -0.01956 -0.01956 2.07379 R8 2.86583 0.00702 0.00000 0.02265 0.02265 2.88849 R9 2.09450 -0.00587 0.00000 -0.01777 -0.01777 2.07673 R10 2.09335 -0.00648 0.00000 -0.01956 -0.01956 2.07379 R11 2.86583 0.00702 0.00000 0.02265 0.02265 2.88849 R12 2.09450 -0.00587 0.00000 -0.01777 -0.01777 2.07673 R13 2.09335 -0.00648 0.00000 -0.01956 -0.01956 2.07379 R14 2.86583 0.00702 0.00000 0.02265 0.02265 2.88849 R15 2.09450 -0.00587 0.00000 -0.01777 -0.01777 2.07673 R16 2.09335 -0.00648 0.00000 -0.01956 -0.01956 2.07379 R17 2.09335 -0.00648 0.00000 -0.01956 -0.01956 2.07379 R18 2.09450 -0.00587 0.00000 -0.01777 -0.01777 2.07673 A1 1.94424 0.00026 0.00000 0.00211 0.00210 1.94634 A2 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A3 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A4 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A5 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A6 1.84455 0.00055 0.00000 0.00851 0.00855 1.85310 A7 1.94424 0.00026 0.00000 0.00211 0.00210 1.94634 A8 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A9 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A10 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A11 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A12 1.84455 0.00055 0.00000 0.00851 0.00855 1.85310 A13 1.94424 0.00026 0.00000 0.00211 0.00210 1.94634 A14 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A15 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A16 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A17 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A18 1.84455 0.00055 0.00000 0.00851 0.00855 1.85310 A19 1.94424 0.00026 0.00000 0.00211 0.00210 1.94634 A20 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A21 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A22 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A23 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A24 1.84455 0.00055 0.00000 0.00851 0.00855 1.85310 A25 1.94424 0.00026 0.00000 0.00211 0.00210 1.94634 A26 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A27 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A28 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A29 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A30 1.84455 0.00055 0.00000 0.00851 0.00855 1.85310 A31 1.94424 0.00026 0.00000 0.00211 0.00210 1.94634 A32 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A33 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A34 1.92257 0.00010 0.00000 0.00391 0.00389 1.92646 A35 1.91365 -0.00051 0.00000 -0.00917 -0.00921 1.90445 A36 1.84455 0.00055 0.00000 0.00851 0.00855 1.85310 D1 -0.95896 0.00074 0.00000 0.00595 0.00594 -0.95303 D2 1.16249 -0.00008 0.00000 -0.01044 -0.01043 1.15206 D3 -3.09786 0.00036 0.00000 -0.00322 -0.00324 -3.10110 D4 1.16249 -0.00008 0.00000 -0.01044 -0.01043 1.15206 D5 -2.99924 -0.00089 0.00000 -0.02683 -0.02680 -3.02605 D6 -0.97641 -0.00045 0.00000 -0.01961 -0.01961 -0.99602 D7 -3.09786 0.00036 0.00000 -0.00322 -0.00324 -3.10110 D8 -0.97641 -0.00045 0.00000 -0.01961 -0.01961 -0.99602 D9 1.04643 -0.00002 0.00000 -0.01239 -0.01241 1.03402 D10 0.95896 -0.00074 0.00000 -0.00595 -0.00594 0.95303 D11 3.09786 -0.00036 0.00000 0.00322 0.00324 3.10110 D12 -1.16249 0.00008 0.00000 0.01044 0.01043 -1.15206 D13 -1.16249 0.00008 0.00000 0.01044 0.01043 -1.15206 D14 0.97641 0.00045 0.00000 0.01961 0.01961 0.99602 D15 2.99924 0.00089 0.00000 0.02683 0.02680 3.02605 D16 3.09786 -0.00036 0.00000 0.00322 0.00324 3.10110 D17 -1.04643 0.00002 0.00000 0.01239 0.01241 -1.03402 D18 0.97641 0.00045 0.00000 0.01961 0.01961 0.99602 D19 0.95896 -0.00074 0.00000 -0.00595 -0.00594 0.95303 D20 -1.16249 0.00008 0.00000 0.01044 0.01043 -1.15206 D21 3.09786 -0.00036 0.00000 0.00322 0.00324 3.10110 D22 -1.16249 0.00008 0.00000 0.01044 0.01043 -1.15206 D23 2.99924 0.00089 0.00000 0.02683 0.02680 3.02605 D24 0.97641 0.00045 0.00000 0.01961 0.01961 0.99602 D25 3.09786 -0.00036 0.00000 0.00322 0.00324 3.10110 D26 0.97641 0.00045 0.00000 0.01961 0.01961 0.99602 D27 -1.04643 0.00002 0.00000 0.01239 0.01241 -1.03402 D28 -0.95896 0.00074 0.00000 0.00595 0.00594 -0.95303 D29 1.16249 -0.00008 0.00000 -0.01044 -0.01043 1.15206 D30 -3.09786 0.00036 0.00000 -0.00322 -0.00324 -3.10110 D31 1.16249 -0.00008 0.00000 -0.01044 -0.01043 1.15206 D32 -2.99924 -0.00089 0.00000 -0.02683 -0.02680 -3.02605 D33 -0.97641 -0.00045 0.00000 -0.01961 -0.01961 -0.99602 D34 -3.09786 0.00036 0.00000 -0.00322 -0.00324 -3.10110 D35 -0.97641 -0.00045 0.00000 -0.01961 -0.01961 -0.99602 D36 1.04643 -0.00002 0.00000 -0.01239 -0.01241 1.03402 D37 0.95896 -0.00074 0.00000 -0.00595 -0.00594 0.95303 D38 -1.16249 0.00008 0.00000 0.01044 0.01043 -1.15206 D39 3.09786 -0.00036 0.00000 0.00322 0.00324 3.10110 D40 -1.16249 0.00008 0.00000 0.01044 0.01043 -1.15206 D41 2.99924 0.00089 0.00000 0.02683 0.02680 3.02605 D42 0.97641 0.00045 0.00000 0.01961 0.01961 0.99602 D43 3.09786 -0.00036 0.00000 0.00322 0.00324 3.10110 D44 0.97641 0.00045 0.00000 0.01961 0.01961 0.99602 D45 -1.04643 0.00002 0.00000 0.01239 0.01241 -1.03402 D46 -0.95896 0.00074 0.00000 0.00595 0.00594 -0.95303 D47 -3.09786 0.00036 0.00000 -0.00322 -0.00324 -3.10110 D48 1.16249 -0.00008 0.00000 -0.01044 -0.01043 1.15206 D49 1.16249 -0.00008 0.00000 -0.01044 -0.01043 1.15206 D50 -0.97641 -0.00045 0.00000 -0.01961 -0.01961 -0.99602 D51 -2.99924 -0.00089 0.00000 -0.02683 -0.02680 -3.02605 D52 -3.09786 0.00036 0.00000 -0.00322 -0.00324 -3.10110 D53 1.04643 -0.00002 0.00000 -0.01239 -0.01241 1.03402 D54 -0.97641 -0.00045 0.00000 -0.01961 -0.01961 -0.99602 Item Value Threshold Converged? Maximum Force 0.007017 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.022411 0.001800 NO RMS Displacement 0.008411 0.001200 NO Predicted change in Energy=-1.379673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010390 -0.003440 -0.005992 2 6 0 -0.008784 -0.006529 1.522527 3 6 0 1.413798 -0.003440 2.081664 4 6 0 2.233413 1.159305 1.522527 5 6 0 2.231808 1.162394 -0.005992 6 6 0 0.809226 1.159305 -0.565129 7 1 0 0.829695 1.119939 -1.661632 8 1 0 0.317012 2.105960 -0.301921 9 1 0 2.762835 0.271056 -0.368256 10 1 0 2.790262 2.026844 -0.386966 11 1 0 1.808774 2.105960 1.884791 12 1 0 3.261808 1.119939 1.903501 13 1 0 1.906012 -0.950095 1.818455 14 1 0 1.393329 0.035926 3.178166 15 1 0 -0.539811 0.884809 1.884791 16 1 0 -0.567238 -0.870979 1.903501 17 1 0 0.414250 -0.950095 -0.368256 18 1 0 -1.038784 0.035926 -0.386966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528523 0.000000 3 C 2.527176 1.528523 0.000000 4 C 2.953472 2.527176 1.528523 0.000000 5 C 2.527176 2.953472 2.527176 1.528523 0.000000 6 C 1.528523 2.527176 2.953472 2.527176 1.528523 7 H 2.169992 3.480064 3.951635 3.480064 2.169992 8 H 2.155072 2.810224 3.366598 2.810224 2.155072 9 H 2.810224 3.366598 2.810224 2.155072 1.098958 10 H 3.480064 3.951635 3.480064 2.169992 1.097400 11 H 3.366598 2.810224 2.155072 1.098958 2.155072 12 H 3.951635 3.480064 2.169992 1.097400 2.169992 13 H 2.810224 2.155072 1.098958 2.155072 2.810224 14 H 3.480064 2.169992 1.097400 2.169992 3.480064 15 H 2.155072 1.098958 2.155072 2.810224 3.366598 16 H 2.169992 1.097400 2.169992 3.480064 3.951635 17 H 1.098958 2.155072 2.810224 3.366598 2.810224 18 H 1.097400 2.169992 3.480064 3.951635 3.480064 6 7 8 9 10 6 C 0.000000 7 H 1.097400 0.000000 8 H 1.098958 1.756102 0.000000 9 H 2.155072 2.475976 3.058321 0.000000 10 H 2.169992 2.508201 2.475976 1.756102 0.000000 11 H 2.810224 3.808930 2.647086 3.058321 2.475976 12 H 3.480064 4.315709 3.808930 2.475976 2.508201 13 H 3.366598 4.189810 4.044798 2.647086 3.808930 14 H 3.951635 4.991635 4.189810 3.808930 4.315709 15 H 2.810224 3.808930 2.647086 4.044798 4.189810 16 H 3.480064 4.315709 3.808930 4.189810 4.991635 17 H 2.155072 2.475976 3.058321 2.647086 3.808930 18 H 2.169992 2.508201 2.475976 3.808930 4.315709 11 12 13 14 15 11 H 0.000000 12 H 1.756102 0.000000 13 H 3.058321 2.475976 0.000000 14 H 2.475976 2.508201 1.756102 0.000000 15 H 2.647086 3.808930 3.058321 2.475976 0.000000 16 H 3.808930 4.315709 2.475976 2.508201 1.756102 17 H 4.044798 4.189810 2.647086 3.808930 3.058321 18 H 4.189810 4.991635 3.808930 4.315709 2.475976 16 17 18 16 H 0.000000 17 H 2.475976 0.000000 18 H 2.508201 1.756102 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263588 0.729533 0.227766 2 6 0 1.263588 -0.729533 -0.227766 3 6 0 0.000000 -1.459066 0.227766 4 6 0 -1.263588 -0.729533 -0.227766 5 6 0 -1.263588 0.729533 0.227766 6 6 0 0.000000 1.459066 -0.227766 7 1 0 0.000000 2.491676 0.143721 8 1 0 0.000000 1.528296 -1.324541 9 1 0 -1.323543 0.764148 1.324541 10 1 0 -2.157855 1.245838 -0.143721 11 1 0 -1.323543 -0.764148 -1.324541 12 1 0 -2.157855 -1.245838 0.143721 13 1 0 0.000000 -1.528296 1.324541 14 1 0 0.000000 -2.491676 -0.143721 15 1 0 1.323543 -0.764148 -1.324541 16 1 0 2.157855 -1.245838 0.143721 17 1 0 1.323543 0.764148 1.324541 18 1 0 2.157855 1.245838 -0.143721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3216476 4.3216476 2.4659278 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 34 symmetry adapted cartesian basis functions of BU symmetry. There are 34 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of BU symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0245717326 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 4.00D+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= 114 RedAO= T EigKep= 2.45D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/359145/Gau-11420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 symmetry-blocked form, NReq=26948326. 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) = -234.207142049 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3231480165D-01 E2= -0.9446644061D-01 alpha-beta T2 = 0.1983226761D+00 E2= -0.5962690661D+00 beta-beta T2 = 0.3231480165D-01 E2= -0.9446644061D-01 ANorm= 0.1123811496D+01 E2 = -0.7852019473D+00 EUMP2 = -0.23499234399600D+03 IDoAtm=111111111111111111 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 symmetry-blocked form, NReq=26891025. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.58D-03 Max=3.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.33D-03 Max=2.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=2.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.75D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=4.82D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.91D-07 Max=5.12D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.26D-08 Max=4.37D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.93D-09 Max=6.39D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.55D-10 Max=3.79D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-11 Max=3.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 -0.000003564 -0.001876174 -0.001049130 2 6 -0.001537876 0.001074700 0.001049130 3 6 0.000975520 -0.001876174 0.000386067 4 6 0.000003564 0.001876174 0.001049130 5 6 0.001537876 -0.001074700 -0.001049130 6 6 -0.000975520 0.001876174 -0.000386067 7 1 0.000272790 -0.000524645 0.000410516 8 1 0.000032546 -0.000062595 0.000685833 9 1 -0.000411191 -0.000477052 0.000280512 10 1 -0.000591847 0.000069923 0.000403755 11 1 -0.000626689 -0.000062595 -0.000280512 12 1 -0.000282701 -0.000524645 -0.000403755 13 1 -0.000032546 0.000062595 -0.000685833 14 1 -0.000272790 0.000524645 -0.000410516 15 1 0.000411191 0.000477052 -0.000280512 16 1 0.000591847 -0.000069923 -0.000403755 17 1 0.000626689 0.000062595 0.000280512 18 1 0.000282701 0.000524645 0.000403755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876174 RMS 0.000789814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386272 RMS 0.000227509 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-03 DEPred=-1.38D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2876D-01 Trust test= 1.01D+00 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.00728 0.00793 0.02054 0.02054 Eigenvalues --- 0.03750 0.04009 0.04009 0.04433 0.04944 Eigenvalues --- 0.04944 0.04985 0.05644 0.05644 0.05993 Eigenvalues --- 0.06223 0.08142 0.08142 0.08262 0.08262 Eigenvalues --- 0.08262 0.08270 0.08318 0.08318 0.12132 Eigenvalues --- 0.12163 0.12163 0.16139 0.16139 0.21866 Eigenvalues --- 0.29069 0.29205 0.29205 0.30703 0.30703 Eigenvalues --- 0.30913 0.32082 0.32774 0.32774 0.32774 Eigenvalues --- 0.32774 0.32774 0.32839 0.32839 0.32839 Eigenvalues --- 0.32839 0.32839 0.33402 RFO step: Lambda=-1.56749812D-04 EMin= 7.27783184D-03 Quartic linear search produced a step of 0.03110. Iteration 1 RMS(Cart)= 0.00755260 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00003691 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 ClnCor: largest displacement from symmetrization is 3.54D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88849 0.00001 0.00070 0.00050 0.00120 2.88969 R2 2.88849 0.00001 0.00070 0.00050 0.00120 2.88969 R3 2.07673 0.00010 -0.00055 -0.00007 -0.00062 2.07611 R4 2.07379 -0.00039 -0.00061 -0.00162 -0.00223 2.07156 R5 2.88849 0.00001 0.00070 0.00050 0.00120 2.88969 R6 2.07673 0.00010 -0.00055 -0.00007 -0.00062 2.07611 R7 2.07379 -0.00039 -0.00061 -0.00162 -0.00223 2.07156 R8 2.88849 0.00001 0.00070 0.00050 0.00120 2.88969 R9 2.07673 0.00010 -0.00055 -0.00007 -0.00062 2.07611 R10 2.07379 -0.00039 -0.00061 -0.00162 -0.00223 2.07156 R11 2.88849 0.00001 0.00070 0.00050 0.00120 2.88969 R12 2.07673 0.00010 -0.00055 -0.00007 -0.00062 2.07611 R13 2.07379 -0.00039 -0.00061 -0.00162 -0.00223 2.07156 R14 2.88849 0.00001 0.00070 0.00050 0.00120 2.88969 R15 2.07673 0.00010 -0.00055 -0.00007 -0.00062 2.07611 R16 2.07379 -0.00039 -0.00061 -0.00162 -0.00223 2.07156 R17 2.07379 -0.00039 -0.00061 -0.00162 -0.00223 2.07156 R18 2.07673 0.00010 -0.00055 -0.00007 -0.00062 2.07611 A1 1.94634 -0.00013 0.00007 -0.00544 -0.00543 1.94091 A2 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A3 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A4 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A5 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A6 1.85310 0.00033 0.00027 0.00765 0.00792 1.86101 A7 1.94634 -0.00013 0.00007 -0.00544 -0.00543 1.94091 A8 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A9 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A10 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A11 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A12 1.85310 0.00033 0.00027 0.00765 0.00792 1.86101 A13 1.94634 -0.00013 0.00007 -0.00544 -0.00543 1.94091 A14 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A15 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A16 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A17 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A18 1.85310 0.00033 0.00027 0.00765 0.00792 1.86101 A19 1.94634 -0.00013 0.00007 -0.00544 -0.00543 1.94091 A20 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A21 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A22 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A23 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A24 1.85310 0.00033 0.00027 0.00765 0.00792 1.86101 A25 1.94634 -0.00013 0.00007 -0.00544 -0.00543 1.94091 A26 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A27 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A28 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A29 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A30 1.85310 0.00033 0.00027 0.00765 0.00792 1.86101 A31 1.94634 -0.00013 0.00007 -0.00544 -0.00543 1.94091 A32 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A33 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A34 1.92646 -0.00014 0.00012 -0.00184 -0.00172 1.92475 A35 1.90445 0.00005 -0.00029 0.00109 0.00081 1.90526 A36 1.85310 0.00033 0.00027 0.00765 0.00792 1.86101 D1 -0.95303 -0.00036 0.00018 -0.01547 -0.01527 -0.96830 D2 1.15206 -0.00034 -0.00032 -0.01685 -0.01717 1.13488 D3 -3.10110 0.00001 -0.00010 -0.00800 -0.00810 -3.10920 D4 1.15206 -0.00034 -0.00032 -0.01685 -0.01717 1.13488 D5 -3.02605 -0.00031 -0.00083 -0.01823 -0.01907 -3.04512 D6 -0.99602 0.00003 -0.00061 -0.00938 -0.01000 -1.00601 D7 -3.10110 0.00001 -0.00010 -0.00800 -0.00810 -3.10920 D8 -0.99602 0.00003 -0.00061 -0.00938 -0.01000 -1.00601 D9 1.03402 0.00038 -0.00039 -0.00054 -0.00092 1.03309 D10 0.95303 0.00036 -0.00018 0.01547 0.01527 0.96830 D11 3.10110 -0.00001 0.00010 0.00800 0.00810 3.10920 D12 -1.15206 0.00034 0.00032 0.01685 0.01717 -1.13488 D13 -1.15206 0.00034 0.00032 0.01685 0.01717 -1.13488 D14 0.99602 -0.00003 0.00061 0.00938 0.01000 1.00601 D15 3.02605 0.00031 0.00083 0.01823 0.01907 3.04512 D16 3.10110 -0.00001 0.00010 0.00800 0.00810 3.10920 D17 -1.03402 -0.00038 0.00039 0.00054 0.00092 -1.03309 D18 0.99602 -0.00003 0.00061 0.00938 0.01000 1.00601 D19 0.95303 0.00036 -0.00018 0.01547 0.01527 0.96830 D20 -1.15206 0.00034 0.00032 0.01685 0.01717 -1.13488 D21 3.10110 -0.00001 0.00010 0.00800 0.00810 3.10920 D22 -1.15206 0.00034 0.00032 0.01685 0.01717 -1.13488 D23 3.02605 0.00031 0.00083 0.01823 0.01907 3.04512 D24 0.99602 -0.00003 0.00061 0.00938 0.01000 1.00601 D25 3.10110 -0.00001 0.00010 0.00800 0.00810 3.10920 D26 0.99602 -0.00003 0.00061 0.00938 0.01000 1.00601 D27 -1.03402 -0.00038 0.00039 0.00054 0.00092 -1.03309 D28 -0.95303 -0.00036 0.00018 -0.01547 -0.01527 -0.96830 D29 1.15206 -0.00034 -0.00032 -0.01685 -0.01717 1.13488 D30 -3.10110 0.00001 -0.00010 -0.00800 -0.00810 -3.10920 D31 1.15206 -0.00034 -0.00032 -0.01685 -0.01717 1.13488 D32 -3.02605 -0.00031 -0.00083 -0.01823 -0.01907 -3.04512 D33 -0.99602 0.00003 -0.00061 -0.00938 -0.01000 -1.00601 D34 -3.10110 0.00001 -0.00010 -0.00800 -0.00810 -3.10920 D35 -0.99602 0.00003 -0.00061 -0.00938 -0.01000 -1.00601 D36 1.03402 0.00038 -0.00039 -0.00054 -0.00092 1.03309 D37 0.95303 0.00036 -0.00018 0.01547 0.01527 0.96830 D38 -1.15206 0.00034 0.00032 0.01685 0.01717 -1.13488 D39 3.10110 -0.00001 0.00010 0.00800 0.00810 3.10920 D40 -1.15206 0.00034 0.00032 0.01685 0.01717 -1.13488 D41 3.02605 0.00031 0.00083 0.01823 0.01907 3.04512 D42 0.99602 -0.00003 0.00061 0.00938 0.01000 1.00601 D43 3.10110 -0.00001 0.00010 0.00800 0.00810 3.10920 D44 0.99602 -0.00003 0.00061 0.00938 0.01000 1.00601 D45 -1.03402 -0.00038 0.00039 0.00054 0.00092 -1.03309 D46 -0.95303 -0.00036 0.00018 -0.01547 -0.01527 -0.96830 D47 -3.10110 0.00001 -0.00010 -0.00800 -0.00810 -3.10920 D48 1.15206 -0.00034 -0.00032 -0.01685 -0.01717 1.13488 D49 1.15206 -0.00034 -0.00032 -0.01685 -0.01717 1.13488 D50 -0.99602 0.00003 -0.00061 -0.00938 -0.01000 -1.00601 D51 -3.02605 -0.00031 -0.00083 -0.01823 -0.01907 -3.04512 D52 -3.10110 0.00001 -0.00010 -0.00800 -0.00810 -3.10920 D53 1.03402 0.00038 -0.00039 -0.00054 -0.00092 1.03309 D54 -0.99602 0.00003 -0.00061 -0.00938 -0.01000 -1.00601 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000228 0.000300 YES Maximum Displacement 0.027098 0.001800 NO RMS Displacement 0.007570 0.001200 NO Predicted change in Energy=-7.999851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006705 -0.006589 -0.006307 2 6 0 -0.009245 -0.001705 1.522841 3 6 0 1.415435 -0.006589 2.078348 4 6 0 2.229729 1.162453 1.522841 5 6 0 2.232269 1.157569 -0.006307 6 6 0 0.807589 1.162453 -0.561814 7 1 0 0.826769 1.125566 -1.657247 8 1 0 0.316814 2.106341 -0.287581 9 1 0 2.755437 0.259848 -0.363209 10 1 0 2.791910 2.019396 -0.388091 11 1 0 1.795351 2.106341 1.879744 12 1 0 3.256658 1.125566 1.904625 13 1 0 1.906210 -0.950476 1.804116 14 1 0 1.396255 0.030299 3.173782 15 1 0 -0.532413 0.896016 1.879744 16 1 0 -0.568886 -0.863532 1.904625 17 1 0 0.427673 -0.950476 -0.363209 18 1 0 -1.033634 0.030299 -0.388091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529158 0.000000 3 C 2.523543 1.529158 0.000000 4 C 2.950694 2.523543 1.529158 0.000000 5 C 2.523543 2.950694 2.523543 1.529158 0.000000 6 C 1.529158 2.523543 2.950694 2.523543 1.529158 7 H 2.168423 3.476007 3.947528 3.476007 2.168423 8 H 2.155980 2.797821 3.356942 2.797821 2.155980 9 H 2.797821 3.356942 2.797821 2.155980 1.098630 10 H 3.476007 3.947528 3.476007 2.168423 1.096222 11 H 3.356942 2.797821 2.155980 1.098630 2.155980 12 H 3.947528 3.476007 2.168423 1.096222 2.168423 13 H 2.797821 2.155980 1.098630 2.155980 2.797821 14 H 3.476007 2.168423 1.096222 2.168423 3.476007 15 H 2.155980 1.098630 2.155980 2.797821 3.356942 16 H 2.168423 1.096222 2.168423 3.476007 3.947528 17 H 1.098630 2.155980 2.797821 3.356942 2.797821 18 H 1.096222 2.168423 3.476007 3.947528 3.476007 6 7 8 9 10 6 C 0.000000 7 H 1.096222 0.000000 8 H 1.098630 1.760102 0.000000 9 H 2.155980 2.478661 3.059761 0.000000 10 H 2.168423 2.504290 2.478661 1.760102 0.000000 11 H 2.797821 3.796100 2.623618 3.059761 2.478661 12 H 3.476007 4.311763 3.796100 2.478661 2.504290 13 H 3.356942 4.178059 4.030572 2.623618 3.796100 14 H 3.947528 4.986258 4.178059 3.796100 4.311763 15 H 2.797821 3.796100 2.623618 4.030572 4.178059 16 H 3.476007 4.311763 3.796100 4.178059 4.986258 17 H 2.155980 2.478661 3.059761 2.623618 3.796100 18 H 2.168423 2.504290 2.478661 3.796100 4.311763 11 12 13 14 15 11 H 0.000000 12 H 1.760102 0.000000 13 H 3.059761 2.478661 0.000000 14 H 2.478661 2.504290 1.760102 0.000000 15 H 2.623618 3.796100 3.059761 2.478661 0.000000 16 H 3.796100 4.311763 2.478661 2.504290 1.760102 17 H 4.030572 4.178059 2.623618 3.796100 3.059761 18 H 4.178059 4.986258 3.796100 4.311763 2.478661 16 17 18 16 H 0.000000 17 H 2.478661 0.000000 18 H 2.504290 1.760102 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261772 0.728484 0.232146 2 6 0 1.261772 -0.728484 -0.232146 3 6 0 0.000000 -1.456968 0.232146 4 6 0 -1.261772 -0.728484 -0.232146 5 6 0 -1.261772 0.728484 0.232146 6 6 0 0.000000 1.456968 -0.232146 7 1 0 0.000000 2.489397 0.136355 8 1 0 0.000000 1.514746 -1.329256 9 1 0 -1.311809 0.757373 1.329256 10 1 0 -2.155881 1.244699 -0.136355 11 1 0 -1.311809 -0.757373 -1.329256 12 1 0 -2.155881 -1.244699 0.136355 13 1 0 0.000000 -1.514746 1.329256 14 1 0 0.000000 -2.489397 -0.136355 15 1 0 1.311809 -0.757373 -1.329256 16 1 0 2.155881 -1.244699 0.136355 17 1 0 1.311809 0.757373 1.329256 18 1 0 2.155881 1.244699 -0.136355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3279733 4.3279733 2.4750855 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 34 symmetry adapted cartesian basis functions of BU symmetry. There are 34 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of BU symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2155970293 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 4.00D+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= 114 RedAO= T EigKep= 2.42D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/359145/Gau-11420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 symmetry-blocked form, NReq=26948326. 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) = -234.207233956 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3231593474D-01 E2= -0.9448083100D-01 alpha-beta T2 = 0.1982553081D+00 E2= -0.5962310749D+00 beta-beta T2 = 0.3231593474D-01 E2= -0.9448083100D-01 ANorm= 0.1123782531D+01 E2 = -0.7851927369D+00 EUMP2 = -0.23499242669283D+03 IDoAtm=111111111111111111 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 symmetry-blocked form, NReq=26891025. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.57D-03 Max=3.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.31D-04 Max=2.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.76D-05 Max=4.99D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.34D-06 Max=4.77D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.90D-07 Max=4.94D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.18D-08 Max=4.37D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.06D-09 Max=6.86D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.72D-10 Max=4.05D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-11 Max=4.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 -0.000013564 0.000174263 0.000092001 2 6 0.000134860 -0.000111195 -0.000092001 3 6 -0.000090608 0.000174263 -0.000020935 4 6 0.000013564 -0.000174263 -0.000092001 5 6 -0.000134860 0.000111195 0.000092001 6 6 0.000090608 -0.000174263 0.000020935 7 1 -0.000025312 0.000048682 -0.000371779 8 1 -0.000020054 0.000038569 0.000165764 9 1 -0.000061278 -0.000154483 0.000041803 10 1 0.000233367 0.000247840 -0.000159202 11 1 -0.000161655 0.000038569 -0.000041803 12 1 0.000336920 0.000048682 0.000159202 13 1 0.000020054 -0.000038569 -0.000165764 14 1 0.000025312 -0.000048682 0.000371779 15 1 0.000061278 0.000154483 -0.000041803 16 1 -0.000233367 -0.000247840 0.000159202 17 1 0.000161655 -0.000038569 0.000041803 18 1 -0.000336920 -0.000048682 -0.000159202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371779 RMS 0.000152612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369431 RMS 0.000099546 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.27D-05 DEPred=-8.00D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 7.2108D-01 2.9621D-01 Trust test= 1.03D+00 RLast= 9.87D-02 DXMaxT set to 4.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00672 0.00734 0.00734 0.02068 0.02068 Eigenvalues --- 0.03798 0.04067 0.04067 0.04840 0.04956 Eigenvalues --- 0.04956 0.05002 0.05672 0.05672 0.06029 Eigenvalues --- 0.06159 0.08090 0.08090 0.08195 0.08195 Eigenvalues --- 0.08195 0.08201 0.08242 0.08242 0.12081 Eigenvalues --- 0.12113 0.12113 0.16047 0.16047 0.21876 Eigenvalues --- 0.29012 0.29206 0.29206 0.30703 0.30703 Eigenvalues --- 0.30715 0.32774 0.32774 0.32774 0.32774 Eigenvalues --- 0.32774 0.32839 0.32839 0.32839 0.32839 Eigenvalues --- 0.32839 0.33344 0.34806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.35203891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03491 -0.03491 Iteration 1 RMS(Cart)= 0.00186333 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 2.89D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88969 0.00012 0.00004 0.00048 0.00052 2.89021 R2 2.88969 0.00012 0.00004 0.00048 0.00052 2.89021 R3 2.07611 0.00008 -0.00002 0.00020 0.00018 2.07629 R4 2.07156 0.00037 -0.00008 0.00107 0.00100 2.07255 R5 2.88969 0.00012 0.00004 0.00048 0.00052 2.89021 R6 2.07611 0.00008 -0.00002 0.00020 0.00018 2.07629 R7 2.07156 0.00037 -0.00008 0.00107 0.00100 2.07255 R8 2.88969 0.00012 0.00004 0.00048 0.00052 2.89021 R9 2.07611 0.00008 -0.00002 0.00020 0.00018 2.07629 R10 2.07156 0.00037 -0.00008 0.00107 0.00100 2.07255 R11 2.88969 0.00012 0.00004 0.00048 0.00052 2.89021 R12 2.07611 0.00008 -0.00002 0.00020 0.00018 2.07629 R13 2.07156 0.00037 -0.00008 0.00107 0.00100 2.07255 R14 2.88969 0.00012 0.00004 0.00048 0.00052 2.89021 R15 2.07611 0.00008 -0.00002 0.00020 0.00018 2.07629 R16 2.07156 0.00037 -0.00008 0.00107 0.00100 2.07255 R17 2.07156 0.00037 -0.00008 0.00107 0.00100 2.07255 R18 2.07611 0.00008 -0.00002 0.00020 0.00018 2.07629 A1 1.94091 0.00002 -0.00019 -0.00027 -0.00046 1.94044 A2 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A3 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A4 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A5 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A6 1.86101 0.00003 0.00028 0.00058 0.00086 1.86187 A7 1.94091 0.00002 -0.00019 -0.00027 -0.00046 1.94044 A8 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A9 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A10 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A11 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A12 1.86101 0.00003 0.00028 0.00058 0.00086 1.86187 A13 1.94091 0.00002 -0.00019 -0.00027 -0.00046 1.94044 A14 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A15 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A16 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A17 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A18 1.86101 0.00003 0.00028 0.00058 0.00086 1.86187 A19 1.94091 0.00002 -0.00019 -0.00027 -0.00046 1.94044 A20 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A21 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A22 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A23 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A24 1.86101 0.00003 0.00028 0.00058 0.00086 1.86187 A25 1.94091 0.00002 -0.00019 -0.00027 -0.00046 1.94044 A26 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A27 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A28 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A29 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A30 1.86101 0.00003 0.00028 0.00058 0.00086 1.86187 A31 1.94091 0.00002 -0.00019 -0.00027 -0.00046 1.94044 A32 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A33 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A34 1.92475 0.00002 -0.00006 0.00078 0.00072 1.92547 A35 1.90526 -0.00004 0.00003 -0.00094 -0.00091 1.90434 A36 1.86101 0.00003 0.00028 0.00058 0.00086 1.86187 D1 -0.96830 0.00006 -0.00053 -0.00075 -0.00128 -0.96958 D2 1.13488 -0.00001 -0.00060 -0.00271 -0.00331 1.13157 D3 -3.10920 0.00001 -0.00028 -0.00211 -0.00239 -3.11159 D4 1.13488 -0.00001 -0.00060 -0.00271 -0.00331 1.13157 D5 -3.04512 -0.00007 -0.00067 -0.00467 -0.00534 -3.05046 D6 -1.00601 -0.00005 -0.00035 -0.00407 -0.00442 -1.01043 D7 -3.10920 0.00001 -0.00028 -0.00211 -0.00239 -3.11159 D8 -1.00601 -0.00005 -0.00035 -0.00407 -0.00442 -1.01043 D9 1.03309 -0.00004 -0.00003 -0.00347 -0.00350 1.02959 D10 0.96830 -0.00006 0.00053 0.00075 0.00128 0.96958 D11 3.10920 -0.00001 0.00028 0.00211 0.00239 3.11159 D12 -1.13488 0.00001 0.00060 0.00271 0.00331 -1.13157 D13 -1.13488 0.00001 0.00060 0.00271 0.00331 -1.13157 D14 1.00601 0.00005 0.00035 0.00407 0.00442 1.01043 D15 3.04512 0.00007 0.00067 0.00467 0.00534 3.05046 D16 3.10920 -0.00001 0.00028 0.00211 0.00239 3.11159 D17 -1.03309 0.00004 0.00003 0.00347 0.00350 -1.02959 D18 1.00601 0.00005 0.00035 0.00407 0.00442 1.01043 D19 0.96830 -0.00006 0.00053 0.00075 0.00128 0.96958 D20 -1.13488 0.00001 0.00060 0.00271 0.00331 -1.13157 D21 3.10920 -0.00001 0.00028 0.00211 0.00239 3.11159 D22 -1.13488 0.00001 0.00060 0.00271 0.00331 -1.13157 D23 3.04512 0.00007 0.00067 0.00467 0.00534 3.05046 D24 1.00601 0.00005 0.00035 0.00407 0.00442 1.01043 D25 3.10920 -0.00001 0.00028 0.00211 0.00239 3.11159 D26 1.00601 0.00005 0.00035 0.00407 0.00442 1.01043 D27 -1.03309 0.00004 0.00003 0.00347 0.00350 -1.02959 D28 -0.96830 0.00006 -0.00053 -0.00075 -0.00128 -0.96958 D29 1.13488 -0.00001 -0.00060 -0.00271 -0.00331 1.13157 D30 -3.10920 0.00001 -0.00028 -0.00211 -0.00239 -3.11159 D31 1.13488 -0.00001 -0.00060 -0.00271 -0.00331 1.13157 D32 -3.04512 -0.00007 -0.00067 -0.00467 -0.00534 -3.05046 D33 -1.00601 -0.00005 -0.00035 -0.00407 -0.00442 -1.01043 D34 -3.10920 0.00001 -0.00028 -0.00211 -0.00239 -3.11159 D35 -1.00601 -0.00005 -0.00035 -0.00407 -0.00442 -1.01043 D36 1.03309 -0.00004 -0.00003 -0.00347 -0.00350 1.02959 D37 0.96830 -0.00006 0.00053 0.00075 0.00128 0.96958 D38 -1.13488 0.00001 0.00060 0.00271 0.00331 -1.13157 D39 3.10920 -0.00001 0.00028 0.00211 0.00239 3.11159 D40 -1.13488 0.00001 0.00060 0.00271 0.00331 -1.13157 D41 3.04512 0.00007 0.00067 0.00467 0.00534 3.05046 D42 1.00601 0.00005 0.00035 0.00407 0.00442 1.01043 D43 3.10920 -0.00001 0.00028 0.00211 0.00239 3.11159 D44 1.00601 0.00005 0.00035 0.00407 0.00442 1.01043 D45 -1.03309 0.00004 0.00003 0.00347 0.00350 -1.02959 D46 -0.96830 0.00006 -0.00053 -0.00075 -0.00128 -0.96958 D47 -3.10920 0.00001 -0.00028 -0.00211 -0.00239 -3.11159 D48 1.13488 -0.00001 -0.00060 -0.00271 -0.00331 1.13157 D49 1.13488 -0.00001 -0.00060 -0.00271 -0.00331 1.13157 D50 -1.00601 -0.00005 -0.00035 -0.00407 -0.00442 -1.01043 D51 -3.04512 -0.00007 -0.00067 -0.00467 -0.00534 -3.05046 D52 -3.10920 0.00001 -0.00028 -0.00211 -0.00239 -3.11159 D53 1.03309 -0.00004 -0.00003 -0.00347 -0.00350 1.02959 D54 -1.00601 -0.00005 -0.00035 -0.00407 -0.00442 -1.01043 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.006035 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-4.402566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006554 -0.006938 -0.006443 2 6 0 -0.009444 -0.001380 1.522977 3 6 0 1.415616 -0.006938 2.078258 4 6 0 2.229578 1.162803 1.522977 5 6 0 2.232468 1.157245 -0.006443 6 6 0 0.807408 1.162803 -0.561723 7 1 0 0.825567 1.127877 -1.657765 8 1 0 0.316957 2.106065 -0.284388 9 1 0 2.753534 0.257616 -0.361911 10 1 0 2.793827 2.018105 -0.389398 11 1 0 1.792430 2.106065 1.878445 12 1 0 3.256702 1.127877 1.905933 13 1 0 1.906067 -0.950200 1.800922 14 1 0 1.397456 0.027988 3.174300 15 1 0 -0.530510 0.898249 1.878445 16 1 0 -0.570803 -0.862240 1.905933 17 1 0 0.430594 -0.950200 -0.361911 18 1 0 -1.033678 0.027988 -0.389398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529433 0.000000 3 C 2.523598 1.529433 0.000000 4 C 2.950883 2.523598 1.529433 0.000000 5 C 2.523598 2.950883 2.523598 1.529433 0.000000 6 C 1.529433 2.523598 2.950883 2.523598 1.529433 7 H 2.169585 3.477009 3.948902 3.477009 2.169585 8 H 2.155620 2.795431 3.354688 2.795431 2.155620 9 H 2.795431 3.354688 2.795431 2.155620 1.098726 10 H 3.477009 3.948902 3.477009 2.169585 1.096749 11 H 3.354688 2.795431 2.155620 1.098726 2.155620 12 H 3.948902 3.477009 2.169585 1.096749 2.169585 13 H 2.795431 2.155620 1.098726 2.155620 2.795431 14 H 3.477009 2.169585 1.096749 2.169585 3.477009 15 H 2.155620 1.098726 2.155620 2.795431 3.354688 16 H 2.169585 1.096749 2.169585 3.477009 3.948902 17 H 1.098726 2.155620 2.795431 3.354688 2.795431 18 H 1.096749 2.169585 3.477009 3.948902 3.477009 6 7 8 9 10 6 C 0.000000 7 H 1.096749 0.000000 8 H 1.098726 1.761165 0.000000 9 H 2.155620 2.480655 3.059359 0.000000 10 H 2.169585 2.505056 2.480655 1.761165 0.000000 11 H 2.795431 3.794266 2.618180 3.059359 2.480655 12 H 3.477009 4.313972 3.794266 2.480655 2.505056 13 H 3.354688 4.177129 4.026729 2.618180 3.794266 14 H 3.948902 4.988553 4.177129 3.794266 4.313972 15 H 2.795431 3.794266 2.618180 4.026729 4.177129 16 H 3.477009 4.313972 3.794266 4.177129 4.988553 17 H 2.155620 2.480655 3.059359 2.618180 3.794266 18 H 2.169585 2.505056 2.480655 3.794266 4.313972 11 12 13 14 15 11 H 0.000000 12 H 1.761165 0.000000 13 H 3.059359 2.480655 0.000000 14 H 2.480655 2.505056 1.761165 0.000000 15 H 2.618180 3.794266 3.059359 2.480655 0.000000 16 H 3.794266 4.313972 2.480655 2.505056 1.761165 17 H 4.026729 4.177129 2.618180 3.794266 3.059359 18 H 4.177129 4.988553 3.794266 4.313972 2.480655 16 17 18 16 H 0.000000 17 H 2.480655 0.000000 18 H 2.505056 1.761165 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261799 0.728500 0.232549 2 6 0 1.261799 -0.728500 -0.232549 3 6 0 0.000000 -1.457000 0.232549 4 6 0 -1.261799 -0.728500 -0.232549 5 6 0 -1.261799 0.728500 0.232549 6 6 0 0.000000 1.457000 -0.232549 7 1 0 0.000000 2.490673 0.134026 8 1 0 0.000000 1.511607 -1.329918 9 1 0 -1.309090 0.755803 1.329918 10 1 0 -2.156986 1.245337 -0.134026 11 1 0 -1.309090 -0.755803 -1.329918 12 1 0 -2.156986 -1.245337 0.134026 13 1 0 0.000000 -1.511607 1.329918 14 1 0 0.000000 -2.490673 -0.134026 15 1 0 1.309090 -0.755803 -1.329918 16 1 0 2.156986 -1.245337 0.134026 17 1 0 1.309090 0.755803 1.329918 18 1 0 2.156986 1.245337 -0.134026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3274497 4.3274497 2.4752358 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 34 symmetry adapted cartesian basis functions of BU symmetry. There are 34 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of BU symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1941663540 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 4.00D+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= 114 RedAO= T EigKep= 2.42D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/359145/Gau-11420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=26948326. 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) = -234.207168771 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3232480818D-01 E2= -0.9448417078D-01 alpha-beta T2 = 0.1983319995D+00 E2= -0.5962941456D+00 beta-beta T2 = 0.3232480818D-01 E2= -0.9448417078D-01 ANorm= 0.1123824549D+01 E2 = -0.7852624871D+00 EUMP2 = -0.23499243125829D+03 IDoAtm=111111111111111111 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 symmetry-blocked form, NReq=26891025. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.58D-03 Max=3.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.31D-04 Max=2.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.77D-05 Max=5.00D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=4.78D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.90D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.18D-08 Max=4.39D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.05D-09 Max=6.89D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.72D-10 Max=4.04D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-11 Max=4.07D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000025277 0.000073953 0.000051203 2 6 0.000075056 -0.000021785 -0.000051203 3 6 -0.000038452 0.000073953 -0.000042215 4 6 -0.000025277 -0.000073953 -0.000051203 5 6 -0.000075056 0.000021785 0.000051203 6 6 0.000038452 -0.000073953 0.000042215 7 1 -0.000021905 0.000042129 0.000008810 8 1 -0.000019686 0.000037861 -0.000015176 9 1 0.000034984 -0.000016058 -0.000023866 10 1 0.000025185 -0.000037454 -0.000017181 11 1 0.000006949 0.000037861 0.000023866 12 1 -0.000016194 0.000042129 0.000017181 13 1 0.000019686 -0.000037861 0.000015176 14 1 0.000021905 -0.000042129 -0.000008810 15 1 -0.000034984 0.000016058 0.000023866 16 1 -0.000025185 0.000037454 0.000017181 17 1 -0.000006949 -0.000037861 -0.000023866 18 1 0.000016194 -0.000042129 -0.000017181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075056 RMS 0.000038171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037460 RMS 0.000015151 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.57D-06 DEPred=-4.40D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 7.2108D-01 8.0382D-02 Trust test= 1.04D+00 RLast= 2.68D-02 DXMaxT set to 4.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00571 0.00735 0.00735 0.02068 0.02068 Eigenvalues --- 0.03801 0.04067 0.04067 0.04922 0.04962 Eigenvalues --- 0.04962 0.05005 0.05680 0.05680 0.06153 Eigenvalues --- 0.06603 0.08078 0.08078 0.08189 0.08189 Eigenvalues --- 0.08189 0.08196 0.08241 0.08241 0.12077 Eigenvalues --- 0.12110 0.12110 0.16039 0.16039 0.21878 Eigenvalues --- 0.29007 0.29207 0.29207 0.30703 0.30703 Eigenvalues --- 0.30849 0.32774 0.32774 0.32774 0.32774 Eigenvalues --- 0.32774 0.32839 0.32839 0.32839 0.32839 Eigenvalues --- 0.32839 0.33059 0.35583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.69813460D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03760 -0.03731 -0.00029 Iteration 1 RMS(Cart)= 0.00041780 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.66D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89021 -0.00003 0.00002 -0.00009 -0.00007 2.89014 R2 2.89021 -0.00003 0.00002 -0.00009 -0.00007 2.89014 R3 2.07629 0.00004 0.00001 0.00012 0.00012 2.07641 R4 2.07255 -0.00001 0.00004 -0.00004 0.00000 2.07255 R5 2.89021 -0.00003 0.00002 -0.00009 -0.00007 2.89014 R6 2.07629 0.00004 0.00001 0.00012 0.00012 2.07641 R7 2.07255 -0.00001 0.00004 -0.00004 0.00000 2.07255 R8 2.89021 -0.00003 0.00002 -0.00009 -0.00007 2.89014 R9 2.07629 0.00004 0.00001 0.00012 0.00012 2.07641 R10 2.07255 -0.00001 0.00004 -0.00004 0.00000 2.07255 R11 2.89021 -0.00003 0.00002 -0.00009 -0.00007 2.89014 R12 2.07629 0.00004 0.00001 0.00012 0.00012 2.07641 R13 2.07255 -0.00001 0.00004 -0.00004 0.00000 2.07255 R14 2.89021 -0.00003 0.00002 -0.00009 -0.00007 2.89014 R15 2.07629 0.00004 0.00001 0.00012 0.00012 2.07641 R16 2.07255 -0.00001 0.00004 -0.00004 0.00000 2.07255 R17 2.07255 -0.00001 0.00004 -0.00004 0.00000 2.07255 R18 2.07629 0.00004 0.00001 0.00012 0.00012 2.07641 A1 1.94044 0.00000 -0.00002 -0.00017 -0.00019 1.94026 A2 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A3 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A4 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A5 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A6 1.86187 -0.00002 0.00003 -0.00034 -0.00030 1.86157 A7 1.94044 0.00000 -0.00002 -0.00017 -0.00019 1.94026 A8 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A9 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A10 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A11 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A12 1.86187 -0.00002 0.00003 -0.00034 -0.00030 1.86157 A13 1.94044 0.00000 -0.00002 -0.00017 -0.00019 1.94026 A14 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A15 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A16 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A17 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A18 1.86187 -0.00002 0.00003 -0.00034 -0.00030 1.86157 A19 1.94044 0.00000 -0.00002 -0.00017 -0.00019 1.94026 A20 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A21 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A22 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A23 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A24 1.86187 -0.00002 0.00003 -0.00034 -0.00030 1.86157 A25 1.94044 0.00000 -0.00002 -0.00017 -0.00019 1.94026 A26 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A27 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A28 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A29 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A30 1.86187 -0.00002 0.00003 -0.00034 -0.00030 1.86157 A31 1.94044 0.00000 -0.00002 -0.00017 -0.00019 1.94026 A32 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A33 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A34 1.92547 0.00000 0.00003 0.00016 0.00019 1.92566 A35 1.90434 0.00001 -0.00003 0.00009 0.00005 1.90440 A36 1.86187 -0.00002 0.00003 -0.00034 -0.00030 1.86157 D1 -0.96958 -0.00001 -0.00005 -0.00046 -0.00051 -0.97009 D2 1.13157 0.00000 -0.00013 -0.00040 -0.00053 1.13104 D3 -3.11159 -0.00002 -0.00009 -0.00067 -0.00076 -3.11234 D4 1.13157 0.00000 -0.00013 -0.00040 -0.00053 1.13104 D5 -3.05046 0.00001 -0.00021 -0.00034 -0.00055 -3.05100 D6 -1.01043 0.00000 -0.00017 -0.00060 -0.00077 -1.01121 D7 -3.11159 -0.00002 -0.00009 -0.00067 -0.00076 -3.11234 D8 -1.01043 0.00000 -0.00017 -0.00060 -0.00077 -1.01121 D9 1.02959 -0.00002 -0.00013 -0.00087 -0.00100 1.02859 D10 0.96958 0.00001 0.00005 0.00046 0.00051 0.97009 D11 3.11159 0.00002 0.00009 0.00067 0.00076 3.11234 D12 -1.13157 0.00000 0.00013 0.00040 0.00053 -1.13104 D13 -1.13157 0.00000 0.00013 0.00040 0.00053 -1.13104 D14 1.01043 0.00000 0.00017 0.00060 0.00077 1.01121 D15 3.05046 -0.00001 0.00021 0.00034 0.00055 3.05100 D16 3.11159 0.00002 0.00009 0.00067 0.00076 3.11234 D17 -1.02959 0.00002 0.00013 0.00087 0.00100 -1.02859 D18 1.01043 0.00000 0.00017 0.00060 0.00077 1.01121 D19 0.96958 0.00001 0.00005 0.00046 0.00051 0.97009 D20 -1.13157 0.00000 0.00013 0.00040 0.00053 -1.13104 D21 3.11159 0.00002 0.00009 0.00067 0.00076 3.11234 D22 -1.13157 0.00000 0.00013 0.00040 0.00053 -1.13104 D23 3.05046 -0.00001 0.00021 0.00034 0.00055 3.05100 D24 1.01043 0.00000 0.00017 0.00060 0.00077 1.01121 D25 3.11159 0.00002 0.00009 0.00067 0.00076 3.11234 D26 1.01043 0.00000 0.00017 0.00060 0.00077 1.01121 D27 -1.02959 0.00002 0.00013 0.00087 0.00100 -1.02859 D28 -0.96958 -0.00001 -0.00005 -0.00046 -0.00051 -0.97009 D29 1.13157 0.00000 -0.00013 -0.00040 -0.00053 1.13104 D30 -3.11159 -0.00002 -0.00009 -0.00067 -0.00076 -3.11234 D31 1.13157 0.00000 -0.00013 -0.00040 -0.00053 1.13104 D32 -3.05046 0.00001 -0.00021 -0.00034 -0.00055 -3.05100 D33 -1.01043 0.00000 -0.00017 -0.00060 -0.00077 -1.01121 D34 -3.11159 -0.00002 -0.00009 -0.00067 -0.00076 -3.11234 D35 -1.01043 0.00000 -0.00017 -0.00060 -0.00077 -1.01121 D36 1.02959 -0.00002 -0.00013 -0.00087 -0.00100 1.02859 D37 0.96958 0.00001 0.00005 0.00046 0.00051 0.97009 D38 -1.13157 0.00000 0.00013 0.00040 0.00053 -1.13104 D39 3.11159 0.00002 0.00009 0.00067 0.00076 3.11234 D40 -1.13157 0.00000 0.00013 0.00040 0.00053 -1.13104 D41 3.05046 -0.00001 0.00021 0.00034 0.00055 3.05100 D42 1.01043 0.00000 0.00017 0.00060 0.00077 1.01121 D43 3.11159 0.00002 0.00009 0.00067 0.00076 3.11234 D44 1.01043 0.00000 0.00017 0.00060 0.00077 1.01121 D45 -1.02959 0.00002 0.00013 0.00087 0.00100 -1.02859 D46 -0.96958 -0.00001 -0.00005 -0.00046 -0.00051 -0.97009 D47 -3.11159 -0.00002 -0.00009 -0.00067 -0.00076 -3.11234 D48 1.13157 0.00000 -0.00013 -0.00040 -0.00053 1.13104 D49 1.13157 0.00000 -0.00013 -0.00040 -0.00053 1.13104 D50 -1.01043 0.00000 -0.00017 -0.00060 -0.00077 -1.01121 D51 -3.05046 0.00001 -0.00021 -0.00034 -0.00055 -3.05100 D52 -3.11159 -0.00002 -0.00009 -0.00067 -0.00076 -3.11234 D53 1.02959 -0.00002 -0.00013 -0.00087 -0.00100 1.02859 D54 -1.01043 0.00000 -0.00017 -0.00060 -0.00077 -1.01121 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.801696D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5294 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5294 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0987 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5294 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0987 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0967 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0967 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1792 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.1108 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.3214 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.1108 -DE/DX = 0.0 ! ! A5 A(6,1,18) 110.3214 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6774 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1792 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.1108 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.3214 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.1108 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.3214 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6774 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1792 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.1108 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.3214 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1108 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.3214 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.6774 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1792 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.1108 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.3214 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.1108 -DE/DX = 0.0 ! ! A23 A(5,4,12) 110.3214 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.6774 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1792 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1108 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.3214 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1108 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.3214 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.6774 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.1792 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3214 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1108 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.3214 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1108 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.5528 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 64.8344 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -178.2807 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 64.8344 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -174.7783 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -57.8935 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -178.2807 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -57.8935 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 58.9914 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.5528 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.2807 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.8344 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -64.8344 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 57.8935 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 174.7783 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 178.2807 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -58.9914 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 57.8935 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.5528 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -64.8344 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 178.2807 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -64.8344 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 174.7783 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 57.8935 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 178.2807 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 57.8935 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -58.9914 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.5528 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 64.8344 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -178.2807 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 64.8344 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -174.7783 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -57.8935 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.2807 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -57.8935 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 58.9914 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.5528 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -64.8344 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.2807 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -64.8344 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 174.7783 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 57.8935 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 178.2807 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 57.8935 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -58.9914 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.5528 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.2807 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 64.8344 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 64.8344 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.8935 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.7783 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -178.2807 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 58.9914 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.8935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006554 -0.006938 -0.006443 2 6 0 -0.009444 -0.001380 1.522977 3 6 0 1.415616 -0.006938 2.078258 4 6 0 2.229578 1.162803 1.522977 5 6 0 2.232468 1.157245 -0.006443 6 6 0 0.807408 1.162803 -0.561723 7 1 0 0.825567 1.127877 -1.657765 8 1 0 0.316957 2.106065 -0.284388 9 1 0 2.753534 0.257616 -0.361911 10 1 0 2.793827 2.018105 -0.389398 11 1 0 1.792430 2.106065 1.878445 12 1 0 3.256702 1.127877 1.905933 13 1 0 1.906067 -0.950200 1.800922 14 1 0 1.397456 0.027988 3.174300 15 1 0 -0.530510 0.898249 1.878445 16 1 0 -0.570803 -0.862240 1.905933 17 1 0 0.430594 -0.950200 -0.361911 18 1 0 -1.033678 0.027988 -0.389398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529433 0.000000 3 C 2.523598 1.529433 0.000000 4 C 2.950883 2.523598 1.529433 0.000000 5 C 2.523598 2.950883 2.523598 1.529433 0.000000 6 C 1.529433 2.523598 2.950883 2.523598 1.529433 7 H 2.169585 3.477009 3.948902 3.477009 2.169585 8 H 2.155620 2.795431 3.354688 2.795431 2.155620 9 H 2.795431 3.354688 2.795431 2.155620 1.098726 10 H 3.477009 3.948902 3.477009 2.169585 1.096749 11 H 3.354688 2.795431 2.155620 1.098726 2.155620 12 H 3.948902 3.477009 2.169585 1.096749 2.169585 13 H 2.795431 2.155620 1.098726 2.155620 2.795431 14 H 3.477009 2.169585 1.096749 2.169585 3.477009 15 H 2.155620 1.098726 2.155620 2.795431 3.354688 16 H 2.169585 1.096749 2.169585 3.477009 3.948902 17 H 1.098726 2.155620 2.795431 3.354688 2.795431 18 H 1.096749 2.169585 3.477009 3.948902 3.477009 6 7 8 9 10 6 C 0.000000 7 H 1.096749 0.000000 8 H 1.098726 1.761165 0.000000 9 H 2.155620 2.480655 3.059359 0.000000 10 H 2.169585 2.505056 2.480655 1.761165 0.000000 11 H 2.795431 3.794266 2.618180 3.059359 2.480655 12 H 3.477009 4.313972 3.794266 2.480655 2.505056 13 H 3.354688 4.177129 4.026729 2.618180 3.794266 14 H 3.948902 4.988553 4.177129 3.794266 4.313972 15 H 2.795431 3.794266 2.618180 4.026729 4.177129 16 H 3.477009 4.313972 3.794266 4.177129 4.988553 17 H 2.155620 2.480655 3.059359 2.618180 3.794266 18 H 2.169585 2.505056 2.480655 3.794266 4.313972 11 12 13 14 15 11 H 0.000000 12 H 1.761165 0.000000 13 H 3.059359 2.480655 0.000000 14 H 2.480655 2.505056 1.761165 0.000000 15 H 2.618180 3.794266 3.059359 2.480655 0.000000 16 H 3.794266 4.313972 2.480655 2.505056 1.761165 17 H 4.026729 4.177129 2.618180 3.794266 3.059359 18 H 4.177129 4.988553 3.794266 4.313972 2.480655 16 17 18 16 H 0.000000 17 H 2.480655 0.000000 18 H 2.505056 1.761165 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261799 0.728500 0.232549 2 6 0 1.261799 -0.728500 -0.232549 3 6 0 0.000000 -1.457000 0.232549 4 6 0 -1.261799 -0.728500 -0.232549 5 6 0 -1.261799 0.728500 0.232549 6 6 0 0.000000 1.457000 -0.232549 7 1 0 0.000000 2.490673 0.134026 8 1 0 0.000000 1.511607 -1.329918 9 1 0 -1.309090 0.755803 1.329918 10 1 0 -2.156986 1.245337 -0.134026 11 1 0 -1.309090 -0.755803 -1.329918 12 1 0 -2.156986 -1.245337 0.134026 13 1 0 0.000000 -1.511607 1.329918 14 1 0 0.000000 -2.490673 -0.134026 15 1 0 1.309090 -0.755803 -1.329918 16 1 0 2.156986 -1.245337 0.134026 17 1 0 1.309090 0.755803 1.329918 18 1 0 2.156986 1.245337 -0.134026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3274497 4.3274497 2.4752358 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1G) (A1U) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.21382 -11.21354 -11.21354 -11.21294 -11.21294 Alpha occ. eigenvalues -- -11.21262 -1.11197 -0.99853 -0.99853 -0.82414 Alpha occ. eigenvalues -- -0.82414 -0.74799 -0.64615 -0.60316 -0.59348 Alpha occ. eigenvalues -- -0.59348 -0.52338 -0.52338 -0.51026 -0.47775 Alpha occ. eigenvalues -- -0.47775 -0.44772 -0.42374 -0.42374 Alpha virt. eigenvalues -- 0.22566 0.25416 0.28015 0.28015 0.30867 Alpha virt. eigenvalues -- 0.31801 0.32661 0.32661 0.34227 0.34227 Alpha virt. eigenvalues -- 0.34556 0.34556 0.41271 0.41271 0.42154 Alpha virt. eigenvalues -- 0.46217 0.46217 0.47648 0.71603 0.73534 Alpha virt. eigenvalues -- 0.74612 0.74752 0.74752 0.79246 0.79246 Alpha virt. eigenvalues -- 0.91103 0.91103 0.95197 0.99582 1.00114 Alpha virt. eigenvalues -- 1.00114 1.03529 1.07685 1.07685 1.14085 Alpha virt. eigenvalues -- 1.14085 1.15361 1.16413 1.16497 1.16497 Alpha virt. eigenvalues -- 1.19765 1.19765 1.22026 1.24476 1.25533 Alpha virt. eigenvalues -- 1.25533 1.28518 1.40841 1.40841 1.64082 Alpha virt. eigenvalues -- 1.64082 1.66781 1.66781 1.79391 1.86262 Alpha virt. eigenvalues -- 1.96769 1.96769 2.03163 2.04069 2.20726 Alpha virt. eigenvalues -- 2.20726 2.22253 2.22253 2.31025 2.31025 Alpha virt. eigenvalues -- 2.33089 2.36504 2.40513 2.47809 2.47809 Alpha virt. eigenvalues -- 2.61193 2.61193 2.69559 2.69559 2.73670 Alpha virt. eigenvalues -- 2.73931 2.73931 2.74195 2.97150 2.97150 Alpha virt. eigenvalues -- 3.02546 3.06240 3.06240 3.14160 4.56973 Alpha virt. eigenvalues -- 4.69101 4.69101 4.98241 4.99111 4.99111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110164 0.339418 -0.056061 -0.004177 -0.056061 0.339418 2 C 0.339418 5.110164 0.339418 -0.056061 -0.004177 -0.056061 3 C -0.056061 0.339418 5.110164 0.339418 -0.056061 -0.004177 4 C -0.004177 -0.056061 0.339418 5.110164 0.339418 -0.056061 5 C -0.056061 -0.004177 -0.056061 0.339418 5.110164 0.339418 6 C 0.339418 -0.056061 -0.004177 -0.056061 0.339418 5.110164 7 H -0.037760 0.004448 -0.000368 0.004448 -0.037760 0.403030 8 H -0.044200 -0.003378 0.000341 -0.003378 -0.044200 0.395618 9 H -0.003378 0.000341 -0.003378 -0.044200 0.395618 -0.044200 10 H 0.004448 -0.000368 0.004448 -0.037760 0.403030 -0.037760 11 H 0.000341 -0.003378 -0.044200 0.395618 -0.044200 -0.003378 12 H -0.000368 0.004448 -0.037760 0.403030 -0.037760 0.004448 13 H -0.003378 -0.044200 0.395618 -0.044200 -0.003378 0.000341 14 H 0.004448 -0.037760 0.403030 -0.037760 0.004448 -0.000368 15 H -0.044200 0.395618 -0.044200 -0.003378 0.000341 -0.003378 16 H -0.037760 0.403030 -0.037760 0.004448 -0.000368 0.004448 17 H 0.395618 -0.044200 -0.003378 0.000341 -0.003378 -0.044200 18 H 0.403030 -0.037760 0.004448 -0.000368 0.004448 -0.037760 7 8 9 10 11 12 1 C -0.037760 -0.044200 -0.003378 0.004448 0.000341 -0.000368 2 C 0.004448 -0.003378 0.000341 -0.000368 -0.003378 0.004448 3 C -0.000368 0.000341 -0.003378 0.004448 -0.044200 -0.037760 4 C 0.004448 -0.003378 -0.044200 -0.037760 0.395618 0.403030 5 C -0.037760 -0.044200 0.395618 0.403030 -0.044200 -0.037760 6 C 0.403030 0.395618 -0.044200 -0.037760 -0.003378 0.004448 7 H 0.544397 -0.028699 -0.003063 -0.002524 -0.000087 -0.000091 8 H -0.028699 0.568608 0.004782 -0.003063 0.003136 -0.000087 9 H -0.003063 0.004782 0.568608 -0.028699 0.004782 -0.003063 10 H -0.002524 -0.003063 -0.028699 0.544397 -0.003063 -0.002524 11 H -0.000087 0.003136 0.004782 -0.003063 0.568608 -0.028699 12 H -0.000091 -0.000087 -0.003063 -0.002524 -0.028699 0.544397 13 H -0.000046 0.000089 0.003136 -0.000087 0.004782 -0.003063 14 H 0.000012 -0.000046 -0.000087 -0.000091 -0.003063 -0.002524 15 H -0.000087 0.003136 0.000089 -0.000046 0.003136 -0.000087 16 H -0.000091 -0.000087 -0.000046 0.000012 -0.000087 -0.000091 17 H -0.003063 0.004782 0.003136 -0.000087 0.000089 -0.000046 18 H -0.002524 -0.003063 -0.000087 -0.000091 -0.000046 0.000012 13 14 15 16 17 18 1 C -0.003378 0.004448 -0.044200 -0.037760 0.395618 0.403030 2 C -0.044200 -0.037760 0.395618 0.403030 -0.044200 -0.037760 3 C 0.395618 0.403030 -0.044200 -0.037760 -0.003378 0.004448 4 C -0.044200 -0.037760 -0.003378 0.004448 0.000341 -0.000368 5 C -0.003378 0.004448 0.000341 -0.000368 -0.003378 0.004448 6 C 0.000341 -0.000368 -0.003378 0.004448 -0.044200 -0.037760 7 H -0.000046 0.000012 -0.000087 -0.000091 -0.003063 -0.002524 8 H 0.000089 -0.000046 0.003136 -0.000087 0.004782 -0.003063 9 H 0.003136 -0.000087 0.000089 -0.000046 0.003136 -0.000087 10 H -0.000087 -0.000091 -0.000046 0.000012 -0.000087 -0.000091 11 H 0.004782 -0.003063 0.003136 -0.000087 0.000089 -0.000046 12 H -0.003063 -0.002524 -0.000087 -0.000091 -0.000046 0.000012 13 H 0.568608 -0.028699 0.004782 -0.003063 0.003136 -0.000087 14 H -0.028699 0.544397 -0.003063 -0.002524 -0.000087 -0.000091 15 H 0.004782 -0.003063 0.568608 -0.028699 0.004782 -0.003063 16 H -0.003063 -0.002524 -0.028699 0.544397 -0.003063 -0.002524 17 H 0.003136 -0.000087 0.004782 -0.003063 0.568608 -0.028699 18 H -0.000087 -0.000091 -0.003063 -0.002524 -0.028699 0.544397 Mulliken charges: 1 1 C -0.309540 2 C -0.309540 3 C -0.309540 4 C -0.309540 5 C -0.309540 6 C -0.309540 7 H 0.159830 8 H 0.149710 9 H 0.149710 10 H 0.159830 11 H 0.149710 12 H 0.159830 13 H 0.149710 14 H 0.159830 15 H 0.149710 16 H 0.159830 17 H 0.149710 18 H 0.159830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 590.4740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7755 YY= -40.7755 ZZ= -40.1134 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2207 YY= -0.2207 ZZ= 0.4414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.3109 YYYY= -357.3109 ZZZZ= -98.2817 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.9925 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.1036 XXZZ= -78.1902 YYZZ= -78.1902 XXYZ= -2.9925 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.561941663540D+02 E-N=-1.056738628837D+03 KE= 2.339933709511D+02 Symmetry AG KE= 7.760980201570D+01 Symmetry BG KE= 3.921166273802D+01 Symmetry AU KE= 4.178612468420D+01 Symmetry BU KE= 7.538578151323D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.52943302 B2=1.52943302 B3=1.52943302 B4=1.52943302 B5=1.52943302 B6=1.09674873 B7=1.09872624 B8=1.09872624 B9=1.09674873 B10=1.09872624 B11=1.09674873 B12=1.09872624 B13=1.09674873 B14=1.09872624 B15=1.09674873 B16=1.09872624 B17=1.09674873 A1=111.1791911 A2=111.1791911 A3=111.1791911 A4=111.1791911 A5=110.32135096 A6=109.110811 A7=109.110811 A8=110.32135096 A9=109.110811 A10=110.32135096 A11=109.110811 A12=110.32135096 A13=109.110811 A14=110.32135096 A15=109.110811 A16=110.32135096 D1=55.55284935 D2=-55.55284935 D3=-55.55284935 D4=178.28073955 D5=-64.83443115 D6=64.83443115 D7=-178.28073955 D8=64.83443115 D9=-178.28073955 D10=-64.83443115 D11=178.28073955 D12=64.83443115 D13=-178.28073955 D14=64.83443115 D15=-178.28073955 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C6H12\ZDANOVSKAIA\06-Apr-20 19\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Cyclohexane (C6H12)\ \0,1\C,-0.0065544395,-0.0069383681,-0.0064429102\C,-0.0094443922,-0.00 13802491,1.5229772827\C,1.4156164247,-0.0069383682,2.0782575242\C,2.22 95783681,1.1628031329,1.5229772828\C,2.2324683209,1.1572450139,-0.0064 429101\C,0.807407504,1.162803133,-0.5617231516\H,0.8255674306,1.127876 9439,-1.6577651925\H,0.3169570344,2.1060649774,-0.2843880247\H,2.75353 36707,0.257615724,-0.3619107494\H,2.7938266315,2.0181048936,-0.3893983 796\H,1.7924295938,2.1060649773,1.8784451221\H,3.2567020446,1.12787694 38,1.9059327524\H,1.9060668943,-0.9502002126,1.8009223973\H,1.39745649 81,0.0279878209,3.1742995651\H,-0.530509742,0.8982490408,1.878445122\H ,-0.5708027028,-0.8622401288,1.9059327522\H,0.4305943349,-0.9502002125 ,-0.3619107495\H,-1.0336781159,0.027987821,-0.3893983798\\Version=EM64 L-G09RevD.01\State=1-A1G\HF=-234.2071688\MP2=-234.9924313\RMSD=3.263e- 09\RMSF=3.817e-05\Dipole=0.,0.,0.\PG=D03D [3SGD(C2H4)]\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 37.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:03:56 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359145/Gau-11420.chk" ------------------- Cyclohexane (C6H12) ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0065544392,-0.0069383681,-0.0064429106 C,0,-0.0094443919,-0.0013802491,1.5229772824 C,0,1.415616425,-0.0069383682,2.0782575238 C,0,2.2295783684,1.1628031328,1.5229772825 C,0,2.2324683211,1.1572450138,-0.0064429105 C,0,0.8074075043,1.1628031329,-0.5617231519 H,0,0.8255674308,1.1278769439,-1.6577651929 H,0,0.3169570347,2.1060649773,-0.2843880251 H,0,2.753533671,0.2576157239,-0.3619107497 H,0,2.7938266318,2.0181048936,-0.38939838 H,0,1.792429594,2.1060649773,1.8784451217 H,0,3.2567020448,1.1278769438,1.9059327521 H,0,1.9060668945,-0.9502002126,1.8009223969 H,0,1.3974564984,0.0279878208,3.1742995647 H,0,-0.5305097418,0.8982490408,1.8784451216 H,0,-0.5708027025,-0.8622401288,1.9059327519 H,0,0.4305943352,-0.9502002125,-0.3619107499 H,0,-1.0336781156,0.027987821,-0.3893983802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5294 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5294 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0967 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5294 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5294 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5294 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0967 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0967 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.1108 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.3214 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 109.1108 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 110.3214 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.6774 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1792 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.1108 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 110.3214 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.1108 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.3214 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.6774 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1792 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.1108 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.3214 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.1108 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.3214 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.6774 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.1792 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.1108 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 110.3214 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 109.1108 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 110.3214 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.6774 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.1792 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.1108 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.3214 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.1108 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.3214 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.6774 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.1792 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.3214 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.1108 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.3214 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.1108 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.6774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.5528 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 64.8344 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -178.2807 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 64.8344 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -174.7783 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -57.8935 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -178.2807 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -57.8935 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 58.9914 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.5528 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.2807 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.8344 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -64.8344 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 57.8935 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 174.7783 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 178.2807 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -58.9914 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 57.8935 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.5528 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -64.8344 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 178.2807 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -64.8344 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 174.7783 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 57.8935 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 178.2807 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 57.8935 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -58.9914 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.5528 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 64.8344 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -178.2807 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 64.8344 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -174.7783 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -57.8935 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -178.2807 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -57.8935 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 58.9914 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.5528 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -64.8344 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 178.2807 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -64.8344 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 174.7783 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 57.8935 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 178.2807 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 57.8935 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -58.9914 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -55.5528 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -178.2807 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 64.8344 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 64.8344 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -57.8935 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -174.7783 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -178.2807 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 58.9914 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -57.8935 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 -0.006554 -0.006938 -0.006443 2 6 0 -0.009444 -0.001380 1.522977 3 6 0 1.415616 -0.006938 2.078258 4 6 0 2.229578 1.162803 1.522977 5 6 0 2.232468 1.157245 -0.006443 6 6 0 0.807408 1.162803 -0.561723 7 1 0 0.825567 1.127877 -1.657765 8 1 0 0.316957 2.106065 -0.284388 9 1 0 2.753534 0.257616 -0.361911 10 1 0 2.793827 2.018105 -0.389398 11 1 0 1.792430 2.106065 1.878445 12 1 0 3.256702 1.127877 1.905933 13 1 0 1.906067 -0.950200 1.800922 14 1 0 1.397456 0.027988 3.174300 15 1 0 -0.530510 0.898249 1.878445 16 1 0 -0.570803 -0.862240 1.905933 17 1 0 0.430594 -0.950200 -0.361911 18 1 0 -1.033678 0.027988 -0.389398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529433 0.000000 3 C 2.523598 1.529433 0.000000 4 C 2.950883 2.523598 1.529433 0.000000 5 C 2.523598 2.950883 2.523598 1.529433 0.000000 6 C 1.529433 2.523598 2.950883 2.523598 1.529433 7 H 2.169585 3.477009 3.948902 3.477009 2.169585 8 H 2.155620 2.795431 3.354688 2.795431 2.155620 9 H 2.795431 3.354688 2.795431 2.155620 1.098726 10 H 3.477009 3.948902 3.477009 2.169585 1.096749 11 H 3.354688 2.795431 2.155620 1.098726 2.155620 12 H 3.948902 3.477009 2.169585 1.096749 2.169585 13 H 2.795431 2.155620 1.098726 2.155620 2.795431 14 H 3.477009 2.169585 1.096749 2.169585 3.477009 15 H 2.155620 1.098726 2.155620 2.795431 3.354688 16 H 2.169585 1.096749 2.169585 3.477009 3.948902 17 H 1.098726 2.155620 2.795431 3.354688 2.795431 18 H 1.096749 2.169585 3.477009 3.948902 3.477009 6 7 8 9 10 6 C 0.000000 7 H 1.096749 0.000000 8 H 1.098726 1.761165 0.000000 9 H 2.155620 2.480655 3.059359 0.000000 10 H 2.169585 2.505056 2.480655 1.761165 0.000000 11 H 2.795431 3.794266 2.618180 3.059359 2.480655 12 H 3.477009 4.313972 3.794266 2.480655 2.505056 13 H 3.354688 4.177129 4.026729 2.618180 3.794266 14 H 3.948902 4.988553 4.177129 3.794266 4.313972 15 H 2.795431 3.794266 2.618180 4.026729 4.177129 16 H 3.477009 4.313972 3.794266 4.177129 4.988553 17 H 2.155620 2.480655 3.059359 2.618180 3.794266 18 H 2.169585 2.505056 2.480655 3.794266 4.313972 11 12 13 14 15 11 H 0.000000 12 H 1.761165 0.000000 13 H 3.059359 2.480655 0.000000 14 H 2.480655 2.505056 1.761165 0.000000 15 H 2.618180 3.794266 3.059359 2.480655 0.000000 16 H 3.794266 4.313972 2.480655 2.505056 1.761165 17 H 4.026729 4.177129 2.618180 3.794266 3.059359 18 H 4.177129 4.988553 3.794266 4.313972 2.480655 16 17 18 16 H 0.000000 17 H 2.480655 0.000000 18 H 2.505056 1.761165 0.000000 Stoichiometry C6H12 Framework group D3D[3SGD(C2H4)] Deg. of freedom 6 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261799 0.728500 0.232549 2 6 0 1.261799 -0.728500 -0.232549 3 6 0 0.000000 -1.457000 0.232549 4 6 0 -1.261799 -0.728500 -0.232549 5 6 0 -1.261799 0.728500 0.232549 6 6 0 0.000000 1.457000 -0.232549 7 1 0 0.000000 2.490673 0.134026 8 1 0 0.000000 1.511607 -1.329918 9 1 0 -1.309090 0.755803 1.329918 10 1 0 -2.156986 1.245337 -0.134026 11 1 0 -1.309090 -0.755803 -1.329918 12 1 0 -2.156986 -1.245337 0.134026 13 1 0 0.000000 -1.511607 1.329918 14 1 0 0.000000 -2.490673 -0.134026 15 1 0 1.309090 -0.755803 -1.329918 16 1 0 2.156986 -1.245337 0.134026 17 1 0 1.309090 0.755803 1.329918 18 1 0 2.156986 1.245337 -0.134026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3274497 4.3274497 2.4752358 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 34 symmetry adapted cartesian basis functions of BU symmetry. There are 34 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of BU symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1941663540 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 4.00D+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= 114 RedAO= T EigKep= 2.42D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/359145/Gau-11420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1G) (A1U) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) Keep R1 ints in memory in symmetry-blocked form, NReq=26948326. 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) = -234.207168771 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Disk-based method using ON**2 memory for 18 occupieds at a time. Permanent disk used for amplitudes= 5770980 words. Estimated scratch disk usage= 15845060 words. Actual scratch disk usage= 15067332 words. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3232480817D-01 E2= -0.9448417072D-01 alpha-beta T2 = 0.1983319995D+00 E2= -0.5962941454D+00 beta-beta T2 = 0.3232480817D-01 E2= -0.9448417072D-01 ANorm= 0.1123824549D+01 E2 = -0.7852624868D+00 EUMP2 = -0.23499243125797D+03 G2DrvN: will do 19 centers at a time, making 1 passes. 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=111111111111111111 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 symmetry-blocked form, NReq=26891025. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 57. 54 vectors produced by pass 0 Test12= 3.79D-15 1.75D-09 XBig12= 1.52D+01 1.86D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.79D-15 1.75D-09 XBig12= 3.24D-01 1.47D-01. 54 vectors produced by pass 2 Test12= 3.79D-15 1.75D-09 XBig12= 1.85D-03 1.10D-02. 54 vectors produced by pass 3 Test12= 3.79D-15 1.75D-09 XBig12= 1.23D-05 8.29D-04. 54 vectors produced by pass 4 Test12= 3.79D-15 1.75D-09 XBig12= 5.51D-08 6.17D-05. 54 vectors produced by pass 5 Test12= 3.79D-15 1.75D-09 XBig12= 2.13D-10 3.58D-06. 28 vectors produced by pass 6 Test12= 3.79D-15 1.75D-09 XBig12= 9.46D-13 1.83D-07. 3 vectors produced by pass 7 Test12= 3.79D-15 1.75D-09 XBig12= 4.72D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 355 with 57 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 9331200 In DefCFB: NBatch= 1 ICI= 24 ICA= 90 LFMax= 18 Large arrays: LIAPS= 112285440 LIARS= 25855200 words. Semi-Direct transformation. ModeAB= 4 MOrb= 24 LenV= 33105749 LASXX= 15056166 LTotXX= 15056166 LenRXX= 30533466 LTotAB= 15477300 MaxLAS= 5521248 LenRXY= 0 NonZer= 45589632 LenScr= 69160960 LnRSAI= 5521248 LnScr1= 9031680 LExtra= 0 Total= 114247354 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 24. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3232480817D-01 E2= -0.9448417072D-01 alpha-beta T2 = 0.1983319995D+00 E2= -0.5962941454D+00 beta-beta T2 = 0.3232480817D-01 E2= -0.9448417072D-01 ANorm= 0.1589327918D+01 E2 = -0.7852624868D+00 EUMP2 = -0.23499243125797D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.58D-03 Max=3.00D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.31D-04 Max=2.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.77D-05 Max=5.00D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.35D-06 Max=4.78D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.90D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.18D-08 Max=4.39D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.05D-09 Max=6.89D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.72D-10 Max=4.04D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-11 Max=4.07D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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 19 centers at a time, making 1 passes. 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. Would need an additional 10240408 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 600 NAB= 300 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 600 IRICut= 750 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 600 NMatS0= 0 NMatT0= 300 NMatD0= 600 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A2U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1G) (A1U) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.21382 -11.21354 -11.21354 -11.21294 -11.21294 Alpha occ. eigenvalues -- -11.21262 -1.11197 -0.99853 -0.99853 -0.82414 Alpha occ. eigenvalues -- -0.82414 -0.74799 -0.64615 -0.60316 -0.59348 Alpha occ. eigenvalues -- -0.59348 -0.52338 -0.52338 -0.51026 -0.47775 Alpha occ. eigenvalues -- -0.47775 -0.44772 -0.42374 -0.42374 Alpha virt. eigenvalues -- 0.22566 0.25416 0.28015 0.28015 0.30867 Alpha virt. eigenvalues -- 0.31801 0.32661 0.32661 0.34227 0.34227 Alpha virt. eigenvalues -- 0.34556 0.34556 0.41271 0.41271 0.42154 Alpha virt. eigenvalues -- 0.46217 0.46217 0.47648 0.71603 0.73534 Alpha virt. eigenvalues -- 0.74612 0.74752 0.74752 0.79246 0.79246 Alpha virt. eigenvalues -- 0.91103 0.91103 0.95197 0.99582 1.00114 Alpha virt. eigenvalues -- 1.00114 1.03529 1.07685 1.07685 1.14085 Alpha virt. eigenvalues -- 1.14085 1.15361 1.16413 1.16497 1.16497 Alpha virt. eigenvalues -- 1.19765 1.19765 1.22026 1.24476 1.25533 Alpha virt. eigenvalues -- 1.25533 1.28518 1.40841 1.40841 1.64082 Alpha virt. eigenvalues -- 1.64082 1.66781 1.66781 1.79391 1.86262 Alpha virt. eigenvalues -- 1.96769 1.96769 2.03163 2.04069 2.20726 Alpha virt. eigenvalues -- 2.20726 2.22253 2.22253 2.31025 2.31025 Alpha virt. eigenvalues -- 2.33089 2.36504 2.40513 2.47809 2.47809 Alpha virt. eigenvalues -- 2.61193 2.61193 2.69559 2.69559 2.73670 Alpha virt. eigenvalues -- 2.73931 2.73931 2.74195 2.97150 2.97150 Alpha virt. eigenvalues -- 3.02546 3.06240 3.06240 3.14160 4.56973 Alpha virt. eigenvalues -- 4.69101 4.69101 4.98241 4.99111 4.99111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110164 0.339418 -0.056061 -0.004177 -0.056061 0.339418 2 C 0.339418 5.110164 0.339418 -0.056061 -0.004177 -0.056061 3 C -0.056061 0.339418 5.110164 0.339418 -0.056061 -0.004177 4 C -0.004177 -0.056061 0.339418 5.110164 0.339418 -0.056061 5 C -0.056061 -0.004177 -0.056061 0.339418 5.110164 0.339418 6 C 0.339418 -0.056061 -0.004177 -0.056061 0.339418 5.110164 7 H -0.037760 0.004448 -0.000368 0.004448 -0.037760 0.403030 8 H -0.044200 -0.003378 0.000341 -0.003378 -0.044200 0.395618 9 H -0.003378 0.000341 -0.003378 -0.044200 0.395618 -0.044200 10 H 0.004448 -0.000368 0.004448 -0.037760 0.403030 -0.037760 11 H 0.000341 -0.003378 -0.044200 0.395618 -0.044200 -0.003378 12 H -0.000368 0.004448 -0.037760 0.403030 -0.037760 0.004448 13 H -0.003378 -0.044200 0.395618 -0.044200 -0.003378 0.000341 14 H 0.004448 -0.037760 0.403030 -0.037760 0.004448 -0.000368 15 H -0.044200 0.395618 -0.044200 -0.003378 0.000341 -0.003378 16 H -0.037760 0.403030 -0.037760 0.004448 -0.000368 0.004448 17 H 0.395618 -0.044200 -0.003378 0.000341 -0.003378 -0.044200 18 H 0.403030 -0.037760 0.004448 -0.000368 0.004448 -0.037760 7 8 9 10 11 12 1 C -0.037760 -0.044200 -0.003378 0.004448 0.000341 -0.000368 2 C 0.004448 -0.003378 0.000341 -0.000368 -0.003378 0.004448 3 C -0.000368 0.000341 -0.003378 0.004448 -0.044200 -0.037760 4 C 0.004448 -0.003378 -0.044200 -0.037760 0.395618 0.403030 5 C -0.037760 -0.044200 0.395618 0.403030 -0.044200 -0.037760 6 C 0.403030 0.395618 -0.044200 -0.037760 -0.003378 0.004448 7 H 0.544397 -0.028699 -0.003063 -0.002524 -0.000087 -0.000091 8 H -0.028699 0.568608 0.004782 -0.003063 0.003136 -0.000087 9 H -0.003063 0.004782 0.568608 -0.028699 0.004782 -0.003063 10 H -0.002524 -0.003063 -0.028699 0.544397 -0.003063 -0.002524 11 H -0.000087 0.003136 0.004782 -0.003063 0.568608 -0.028699 12 H -0.000091 -0.000087 -0.003063 -0.002524 -0.028699 0.544397 13 H -0.000046 0.000089 0.003136 -0.000087 0.004782 -0.003063 14 H 0.000012 -0.000046 -0.000087 -0.000091 -0.003063 -0.002524 15 H -0.000087 0.003136 0.000089 -0.000046 0.003136 -0.000087 16 H -0.000091 -0.000087 -0.000046 0.000012 -0.000087 -0.000091 17 H -0.003063 0.004782 0.003136 -0.000087 0.000089 -0.000046 18 H -0.002524 -0.003063 -0.000087 -0.000091 -0.000046 0.000012 13 14 15 16 17 18 1 C -0.003378 0.004448 -0.044200 -0.037760 0.395618 0.403030 2 C -0.044200 -0.037760 0.395618 0.403030 -0.044200 -0.037760 3 C 0.395618 0.403030 -0.044200 -0.037760 -0.003378 0.004448 4 C -0.044200 -0.037760 -0.003378 0.004448 0.000341 -0.000368 5 C -0.003378 0.004448 0.000341 -0.000368 -0.003378 0.004448 6 C 0.000341 -0.000368 -0.003378 0.004448 -0.044200 -0.037760 7 H -0.000046 0.000012 -0.000087 -0.000091 -0.003063 -0.002524 8 H 0.000089 -0.000046 0.003136 -0.000087 0.004782 -0.003063 9 H 0.003136 -0.000087 0.000089 -0.000046 0.003136 -0.000087 10 H -0.000087 -0.000091 -0.000046 0.000012 -0.000087 -0.000091 11 H 0.004782 -0.003063 0.003136 -0.000087 0.000089 -0.000046 12 H -0.003063 -0.002524 -0.000087 -0.000091 -0.000046 0.000012 13 H 0.568608 -0.028699 0.004782 -0.003063 0.003136 -0.000087 14 H -0.028699 0.544397 -0.003063 -0.002524 -0.000087 -0.000091 15 H 0.004782 -0.003063 0.568608 -0.028699 0.004782 -0.003063 16 H -0.003063 -0.002524 -0.028699 0.544397 -0.003063 -0.002524 17 H 0.003136 -0.000087 0.004782 -0.003063 0.568608 -0.028699 18 H -0.000087 -0.000091 -0.003063 -0.002524 -0.028699 0.544397 Mulliken charges: 1 1 C -0.309540 2 C -0.309540 3 C -0.309540 4 C -0.309540 5 C -0.309540 6 C -0.309540 7 H 0.159830 8 H 0.149710 9 H 0.149710 10 H 0.159830 11 H 0.149710 12 H 0.159830 13 H 0.149710 14 H 0.159830 15 H 0.149710 16 H 0.159830 17 H 0.149710 18 H 0.159830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C 0.086654 2 C 0.086654 3 C 0.086654 4 C 0.086654 5 C 0.086654 6 C 0.086654 7 H -0.046465 8 H -0.040190 9 H -0.040190 10 H -0.046465 11 H -0.040190 12 H -0.046465 13 H -0.040190 14 H -0.046465 15 H -0.040190 16 H -0.046465 17 H -0.040190 18 H -0.046465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 Electronic spatial extent (au): = 590.4740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7755 YY= -40.7755 ZZ= -40.1134 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2207 YY= -0.2207 ZZ= 0.4414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.3109 YYYY= -357.3109 ZZZZ= -98.2817 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.9925 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.1036 XXZZ= -78.1902 YYZZ= -78.1902 XXYZ= -2.9925 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.561941663540D+02 E-N=-1.056738628802D+03 KE= 2.339933709492D+02 Symmetry AG KE= 7.760980201520D+01 Symmetry BG KE= 3.921166273820D+01 Symmetry AU KE= 4.178612468172D+01 Symmetry BU KE= 7.538578151404D+01 Exact polarizability: 61.650 0.000 61.650 0.000 0.000 55.320 Approx polarizability: 50.850 0.000 50.850 0.000 0.000 54.540 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1593 -2.1593 -0.0011 -0.0008 0.0006 4.0182 Low frequencies --- 243.2580 243.2580 396.6800 Diagonal vibrational polarizability: 0.5434413 0.5434413 0.7273360 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 EU EU A1G Frequencies -- 243.2580 243.2580 396.6800 Red. masses -- 1.7651 1.7651 1.5511 Frc consts -- 0.0615 0.0615 0.1438 IR Inten -- 0.0139 0.0139 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.12 -0.04 0.03 0.07 -0.05 -0.03 0.07 2 6 0.02 -0.04 0.12 0.04 0.03 0.07 -0.05 0.03 -0.07 3 6 -0.05 0.00 0.00 0.00 -0.05 -0.14 0.00 0.05 0.07 4 6 0.02 0.04 -0.12 -0.04 0.03 0.07 0.05 0.03 -0.07 5 6 0.02 -0.04 0.12 0.04 0.03 0.07 0.05 -0.03 0.07 6 6 -0.05 0.00 0.00 0.00 -0.05 -0.14 0.00 -0.05 -0.07 7 1 -0.02 0.00 0.00 0.00 0.04 -0.38 0.00 0.02 -0.27 8 1 -0.19 0.00 0.00 0.00 -0.32 -0.15 0.00 -0.28 -0.08 9 1 0.19 -0.22 0.13 0.22 0.06 0.07 0.24 -0.14 0.08 10 1 -0.04 0.01 0.33 -0.01 0.03 0.19 -0.01 0.01 0.27 11 1 0.19 0.22 -0.13 -0.22 0.06 0.07 0.24 0.14 -0.08 12 1 -0.04 -0.01 -0.33 0.01 0.03 0.19 -0.01 -0.01 -0.27 13 1 -0.19 0.00 0.00 0.00 -0.32 -0.15 0.00 0.28 0.08 14 1 -0.02 0.00 0.00 0.00 0.04 -0.38 0.00 -0.02 0.27 15 1 0.19 -0.22 0.13 0.22 0.06 0.07 -0.24 0.14 -0.08 16 1 -0.04 0.01 0.33 -0.01 0.03 0.19 0.01 -0.01 -0.27 17 1 0.19 0.22 -0.13 -0.22 0.06 0.07 -0.24 -0.14 0.08 18 1 -0.04 -0.01 -0.33 0.01 0.03 0.19 0.01 0.01 0.27 4 5 6 EG EG A2U Frequencies -- 435.5547 435.5547 536.0899 Red. masses -- 2.9584 2.9584 1.3160 Frc consts -- 0.3307 0.3307 0.2228 IR Inten -- 0.0000 0.0000 0.5115 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.05 0.05 -0.05 -0.13 -0.03 -0.06 -0.03 -0.02 2 6 0.05 0.09 0.00 0.19 -0.11 -0.06 0.06 -0.03 -0.02 3 6 -0.05 0.18 -0.05 0.09 0.11 -0.03 0.00 0.07 -0.02 4 6 -0.19 -0.05 -0.05 0.05 0.13 0.03 -0.06 -0.03 -0.02 5 6 -0.05 -0.09 0.00 -0.19 0.11 0.06 0.06 -0.03 -0.02 6 6 0.05 -0.18 0.05 -0.09 -0.11 0.03 0.00 0.07 -0.02 7 1 -0.06 -0.11 -0.15 0.10 -0.07 -0.09 0.00 -0.03 0.24 8 1 0.09 -0.36 0.04 -0.16 -0.21 0.02 0.00 0.32 0.00 9 1 -0.09 -0.16 0.00 -0.37 0.21 0.04 0.28 -0.16 0.00 10 1 0.06 0.10 0.00 -0.11 0.07 -0.17 -0.02 0.01 0.24 11 1 -0.36 -0.11 -0.04 0.10 0.24 0.02 -0.28 -0.16 0.00 12 1 -0.07 -0.11 0.15 0.11 -0.05 -0.09 0.02 0.01 0.24 13 1 -0.09 0.36 -0.04 0.16 0.21 -0.02 0.00 0.32 0.00 14 1 0.06 0.11 0.15 -0.10 0.07 0.09 0.00 -0.03 0.24 15 1 0.09 0.16 0.00 0.37 -0.21 -0.04 0.28 -0.16 0.00 16 1 -0.06 -0.10 0.00 0.11 -0.07 0.17 -0.02 0.01 0.24 17 1 0.36 0.11 0.04 -0.10 -0.24 -0.02 -0.28 -0.16 0.00 18 1 0.07 0.11 -0.15 -0.11 0.05 0.09 0.02 0.01 0.24 7 8 9 EG EG A1G Frequencies -- 819.0724 819.0724 838.9254 Red. masses -- 1.4317 1.4317 3.4685 Frc consts -- 0.5659 0.5659 1.4383 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 -0.05 0.03 0.03 0.16 0.09 0.05 2 6 -0.04 0.06 -0.06 -0.06 -0.02 -0.04 0.16 -0.09 -0.05 3 6 -0.06 0.00 0.00 0.00 -0.07 -0.07 0.00 -0.19 0.05 4 6 -0.04 -0.05 0.06 0.05 -0.03 -0.03 -0.16 -0.09 -0.05 5 6 0.04 -0.06 0.06 0.06 0.02 0.04 -0.16 0.09 0.05 6 6 0.06 0.00 0.00 0.00 0.07 0.07 0.00 0.19 -0.05 7 1 -0.04 -0.01 0.02 0.00 0.22 -0.35 0.00 0.26 -0.24 8 1 -0.08 0.02 0.00 0.00 -0.37 0.04 0.00 0.00 -0.06 9 1 -0.25 0.19 0.04 -0.21 0.04 0.02 0.00 0.00 0.06 10 1 0.17 -0.07 -0.29 0.09 -0.09 -0.19 -0.22 0.13 0.24 11 1 0.27 0.20 0.04 -0.18 -0.02 -0.02 0.00 0.00 -0.06 12 1 -0.18 -0.08 -0.31 0.07 0.08 0.16 -0.22 -0.13 -0.24 13 1 0.08 -0.02 0.00 0.00 0.37 -0.04 0.00 0.00 0.06 14 1 0.04 0.01 -0.02 0.00 -0.22 0.35 0.00 -0.26 0.24 15 1 0.25 -0.19 -0.04 0.21 -0.04 -0.02 0.00 0.00 -0.06 16 1 -0.17 0.07 0.29 -0.09 0.09 0.19 0.22 -0.13 -0.24 17 1 -0.27 -0.20 -0.04 0.18 0.02 0.02 0.00 0.00 0.06 18 1 0.18 0.08 0.31 -0.07 -0.08 -0.16 0.22 0.13 0.24 10 11 12 EU EU EU Frequencies -- 903.3814 903.3814 946.3699 Red. masses -- 2.1927 2.1927 1.3202 Frc consts -- 1.0543 1.0543 0.6967 IR Inten -- 2.1202 2.1202 2.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.03 0.13 -0.01 0.03 0.01 -0.02 -0.05 2 6 0.11 -0.09 -0.04 -0.08 -0.08 0.01 0.01 0.00 0.09 3 6 -0.11 -0.04 0.01 -0.03 0.14 -0.04 0.02 0.00 -0.05 4 6 0.05 0.12 0.03 0.13 -0.01 0.03 0.01 -0.02 -0.05 5 6 0.11 -0.09 -0.04 -0.08 -0.08 0.01 0.01 0.00 0.09 6 6 -0.11 -0.04 0.01 -0.03 0.14 -0.04 0.02 0.00 -0.05 7 1 -0.40 -0.06 0.06 -0.12 0.20 -0.21 0.15 -0.06 0.12 8 1 -0.17 0.01 0.02 -0.05 -0.04 -0.05 -0.27 0.17 -0.04 9 1 -0.06 -0.01 -0.06 -0.08 -0.15 0.01 -0.29 0.17 0.07 10 1 0.13 -0.18 -0.21 -0.24 -0.33 0.05 0.11 -0.06 -0.25 11 1 -0.09 0.10 0.04 0.03 -0.12 0.04 -0.28 0.15 -0.04 12 1 -0.03 0.33 0.15 0.27 -0.17 0.16 0.13 -0.10 0.12 13 1 -0.17 0.01 0.02 -0.05 -0.04 -0.05 -0.27 0.17 -0.04 14 1 -0.40 -0.06 0.06 -0.12 0.20 -0.21 0.15 -0.06 0.12 15 1 -0.06 -0.01 -0.06 -0.08 -0.15 0.01 -0.29 0.17 0.07 16 1 0.13 -0.18 -0.21 -0.24 -0.33 0.05 0.11 -0.06 -0.25 17 1 -0.09 0.10 0.04 0.03 -0.12 0.04 -0.28 0.15 -0.04 18 1 -0.03 0.33 0.15 0.27 -0.17 0.16 0.13 -0.10 0.12 13 14 15 EU A2U EG Frequencies -- 946.3699 1070.5583 1078.3804 Red. masses -- 1.3202 2.5942 1.6556 Frc consts -- 0.6967 1.7517 1.1344 IR Inten -- 2.1115 2.1767 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.13 0.08 -0.02 0.04 -0.11 -0.01 2 6 -0.01 -0.02 0.00 -0.13 0.08 -0.02 0.03 0.10 0.02 3 6 -0.01 -0.01 -0.08 0.00 -0.15 -0.02 0.01 -0.05 0.03 4 6 0.00 -0.01 0.08 0.13 0.08 -0.02 -0.04 0.11 0.01 5 6 -0.01 -0.02 0.00 -0.13 0.08 -0.02 -0.03 -0.10 -0.02 6 6 -0.01 -0.01 -0.08 0.00 -0.15 -0.02 -0.01 0.05 -0.03 7 1 -0.09 -0.11 0.21 0.00 -0.24 0.24 -0.05 0.05 -0.05 8 1 0.16 0.29 -0.06 0.00 0.16 0.00 -0.03 0.00 -0.04 9 1 0.16 0.27 0.00 0.14 -0.08 0.00 -0.10 -0.18 -0.02 10 1 -0.09 -0.15 0.00 -0.21 0.12 0.24 -0.17 -0.36 -0.03 11 1 0.17 0.28 0.06 -0.14 -0.08 0.00 -0.12 0.20 0.02 12 1 -0.05 -0.13 -0.21 0.21 0.12 0.24 -0.21 0.40 0.02 13 1 0.16 0.29 -0.06 0.00 0.16 0.00 0.03 0.00 0.04 14 1 -0.09 -0.11 0.21 0.00 -0.24 0.24 0.05 -0.05 0.05 15 1 0.16 0.27 0.00 0.14 -0.08 0.00 0.10 0.18 0.02 16 1 -0.09 -0.15 0.00 -0.21 0.12 0.24 0.17 0.36 0.03 17 1 0.17 0.28 0.06 -0.14 -0.08 0.00 0.12 -0.20 -0.02 18 1 -0.05 -0.13 -0.21 0.21 0.12 0.24 0.21 -0.40 -0.02 16 17 18 EG A2G A1U Frequencies -- 1078.3804 1099.7311 1150.1484 Red. masses -- 1.6556 1.0107 1.3066 Frc consts -- 1.1344 0.7202 1.0183 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.00 -0.01 0.00 0.03 -0.06 0.00 2 6 0.07 0.05 -0.03 0.00 -0.01 0.00 0.03 0.06 0.00 3 6 -0.13 -0.01 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 4 6 0.06 -0.02 0.03 0.00 0.01 0.00 0.03 -0.06 0.00 5 6 -0.07 -0.05 0.03 0.00 0.01 0.00 0.03 0.06 0.00 6 6 0.13 0.01 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 7 1 0.49 0.01 -0.01 0.18 0.00 0.00 -0.35 0.00 0.00 8 1 0.26 0.00 0.00 -0.37 0.00 0.00 -0.20 0.00 0.00 9 1 -0.08 -0.13 0.03 -0.18 -0.32 0.00 0.10 0.17 0.00 10 1 -0.18 -0.23 0.04 0.09 0.15 0.00 0.17 0.30 0.00 11 1 0.05 -0.09 0.03 0.18 -0.32 0.00 0.10 -0.17 0.00 12 1 0.14 -0.14 0.05 -0.09 0.15 0.00 0.17 -0.30 0.00 13 1 -0.26 0.00 0.00 0.37 0.00 0.00 -0.20 0.00 0.00 14 1 -0.49 -0.01 0.01 -0.18 0.00 0.00 -0.35 0.00 0.00 15 1 0.08 0.13 -0.03 0.18 0.32 0.00 0.10 0.17 0.00 16 1 0.18 0.23 -0.04 -0.09 -0.15 0.00 0.17 0.30 0.00 17 1 -0.05 0.09 -0.03 -0.18 0.32 0.00 0.10 -0.17 0.00 18 1 -0.14 0.14 -0.05 0.09 -0.15 0.00 0.17 -0.30 0.00 19 20 21 A1U A1G EU Frequencies -- 1167.1684 1225.3363 1324.1937 Red. masses -- 1.6444 2.2303 1.3009 Frc consts -- 1.3199 1.9730 1.3439 IR Inten -- 0.0000 0.0000 2.3863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.00 -0.01 0.00 0.14 0.00 0.01 -0.07 2 6 -0.05 -0.09 0.00 -0.01 0.00 -0.14 0.00 0.00 0.09 3 6 0.10 0.00 0.00 0.00 0.01 0.14 -0.01 0.00 -0.03 4 6 -0.05 0.09 0.00 0.01 0.00 -0.14 0.00 0.01 -0.07 5 6 -0.05 -0.09 0.00 0.01 0.00 0.14 0.00 0.00 0.09 6 6 0.10 0.00 0.00 0.00 -0.01 -0.14 -0.01 0.00 -0.03 7 1 -0.34 0.00 0.00 0.00 -0.12 0.18 -0.22 -0.01 0.02 8 1 0.20 0.00 0.00 0.00 0.30 -0.11 0.46 0.05 -0.02 9 1 -0.10 -0.17 0.00 -0.26 0.15 0.11 -0.09 0.19 0.08 10 1 0.17 0.30 0.00 0.10 -0.06 -0.18 0.02 -0.08 -0.07 11 1 -0.10 0.17 0.00 -0.26 -0.15 -0.11 0.07 -0.36 -0.06 12 1 0.17 -0.30 0.00 0.10 0.06 0.18 -0.05 0.16 0.05 13 1 0.20 0.00 0.00 0.00 -0.30 0.11 0.46 0.05 -0.02 14 1 -0.34 0.00 0.00 0.00 0.12 -0.18 -0.22 -0.01 0.02 15 1 -0.10 -0.17 0.00 0.26 -0.15 -0.11 -0.09 0.19 0.08 16 1 0.17 0.30 0.00 -0.10 0.06 0.18 0.02 -0.08 -0.07 17 1 -0.10 0.17 0.00 0.26 0.15 0.11 0.07 -0.36 -0.06 18 1 0.17 -0.30 0.00 -0.10 -0.06 -0.18 -0.05 0.16 0.05 22 23 24 EU EG EG Frequencies -- 1324.1937 1332.6131 1332.6131 Red. masses -- 1.3009 1.2241 1.2241 Frc consts -- 1.3439 1.2808 1.2808 IR Inten -- 2.3863 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.05 0.02 0.04 -0.02 0.05 0.00 2 6 0.00 -0.01 -0.02 -0.05 -0.02 0.02 0.02 -0.05 -0.03 3 6 0.00 0.00 0.09 0.05 0.02 -0.01 -0.02 0.05 -0.03 4 6 0.00 -0.01 -0.07 -0.05 -0.02 -0.04 0.02 -0.05 0.00 5 6 0.00 -0.01 -0.02 0.05 0.02 -0.02 -0.02 0.05 0.03 6 6 0.00 0.00 0.09 -0.05 -0.02 0.01 0.02 -0.05 0.03 7 1 -0.06 0.05 -0.07 0.41 -0.02 0.02 -0.17 -0.05 0.06 8 1 0.13 -0.17 0.08 -0.32 -0.02 0.02 0.13 -0.05 0.04 9 1 0.27 0.38 -0.02 0.16 0.22 -0.03 0.07 0.20 0.03 10 1 -0.12 -0.18 0.02 -0.15 -0.32 -0.04 -0.18 -0.21 0.05 11 1 -0.27 0.23 -0.06 -0.07 0.01 -0.04 0.16 -0.30 -0.01 12 1 0.11 -0.12 0.05 -0.02 -0.08 -0.06 -0.23 0.38 -0.01 13 1 0.13 -0.17 0.08 0.32 0.02 -0.02 -0.13 0.05 -0.04 14 1 -0.06 0.05 -0.07 -0.41 0.02 -0.02 0.17 0.05 -0.06 15 1 0.27 0.38 -0.02 -0.16 -0.22 0.03 -0.07 -0.20 -0.03 16 1 -0.12 -0.18 0.02 0.15 0.32 0.04 0.18 0.21 -0.05 17 1 -0.27 0.23 -0.06 0.07 -0.01 0.04 -0.16 0.30 0.01 18 1 0.11 -0.12 0.05 0.02 0.08 0.06 0.23 -0.38 0.01 25 26 27 A2G A1U EU Frequencies -- 1382.3368 1423.4537 1426.0950 Red. masses -- 1.3045 1.4402 1.4541 Frc consts -- 1.4687 1.7194 1.7424 IR Inten -- 0.0000 0.0000 0.5010 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.04 -0.07 0.00 -0.06 0.06 0.00 2 6 -0.03 -0.06 0.00 0.04 0.07 0.00 0.06 0.08 0.00 3 6 -0.07 0.00 0.00 -0.08 0.00 0.00 0.02 -0.04 0.01 4 6 -0.03 0.06 0.00 0.04 -0.07 0.00 -0.06 0.06 0.00 5 6 0.03 0.06 0.00 0.04 0.07 0.00 0.06 0.08 0.00 6 6 0.07 0.00 0.00 -0.08 0.00 0.00 0.02 -0.04 0.01 7 1 -0.37 0.00 0.00 -0.04 0.00 0.00 -0.08 -0.07 0.08 8 1 -0.16 0.00 0.00 0.40 0.00 0.00 -0.03 -0.04 0.01 9 1 -0.08 -0.14 0.00 -0.20 -0.34 0.00 -0.09 -0.19 -0.01 10 1 -0.18 -0.32 0.00 0.02 0.04 0.00 -0.21 -0.42 -0.03 11 1 0.08 -0.14 0.00 -0.20 0.34 0.00 0.06 -0.16 -0.01 12 1 0.18 -0.32 0.00 0.02 -0.04 0.00 0.16 -0.37 -0.05 13 1 0.16 0.00 0.00 0.40 0.00 0.00 -0.03 -0.04 0.01 14 1 0.37 0.00 0.00 -0.04 0.00 0.00 -0.08 -0.07 0.08 15 1 0.08 0.14 0.00 -0.20 -0.34 0.00 -0.09 -0.19 -0.01 16 1 0.18 0.32 0.00 0.02 0.04 0.00 -0.21 -0.42 -0.03 17 1 -0.08 0.14 0.00 -0.20 0.34 0.00 0.06 -0.16 -0.01 18 1 -0.18 0.32 0.00 0.02 -0.04 0.00 0.16 -0.37 -0.05 28 29 30 EU EG EG Frequencies -- 1426.0950 1429.4016 1429.4016 Red. masses -- 1.4541 1.6374 1.6374 Frc consts -- 1.7424 1.9711 1.9711 IR Inten -- 0.5010 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.02 0.10 -0.01 0.08 -0.05 -0.02 2 6 -0.01 0.05 0.01 -0.04 -0.11 0.01 -0.07 -0.01 -0.02 3 6 0.11 0.01 0.00 0.02 0.05 0.02 0.12 -0.01 0.00 4 6 0.01 -0.07 0.00 0.02 -0.10 0.01 -0.08 0.05 0.02 5 6 -0.01 0.05 0.01 0.04 0.11 -0.01 0.07 0.01 0.02 6 6 0.11 0.01 0.00 -0.02 -0.05 -0.02 -0.12 0.01 0.00 7 1 -0.50 0.01 -0.01 0.03 -0.07 0.02 0.17 0.01 0.00 8 1 -0.22 0.01 0.00 0.08 0.12 -0.01 0.51 -0.02 0.00 9 1 -0.07 -0.05 0.01 -0.20 -0.44 -0.01 -0.19 -0.11 0.01 10 1 -0.15 -0.13 0.08 -0.10 -0.13 0.01 0.02 -0.09 -0.02 11 1 -0.10 0.10 -0.01 -0.14 0.39 0.01 0.24 -0.23 0.01 12 1 -0.21 0.25 -0.06 -0.11 0.10 -0.01 0.01 -0.12 -0.02 13 1 -0.22 0.01 0.00 -0.08 -0.12 0.01 -0.51 0.02 0.00 14 1 -0.50 0.01 -0.01 -0.03 0.07 -0.02 -0.17 -0.01 0.00 15 1 -0.07 -0.05 0.01 0.20 0.44 0.01 0.19 0.11 -0.01 16 1 -0.15 -0.13 0.08 0.10 0.13 -0.01 -0.02 0.09 0.02 17 1 -0.10 0.10 -0.01 0.14 -0.39 -0.01 -0.24 0.23 -0.01 18 1 -0.21 0.25 -0.06 0.11 -0.10 0.01 -0.01 0.12 0.02 31 32 33 EG EG EU Frequencies -- 1544.4682 1544.4682 1551.0986 Red. masses -- 1.0866 1.0866 1.1051 Frc consts -- 1.5272 1.5272 1.5664 IR Inten -- 0.0000 0.0000 4.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 0.02 0.03 0.02 0.02 0.02 2 6 0.03 -0.01 -0.03 -0.01 0.02 0.02 0.04 -0.02 -0.03 3 6 0.01 0.03 -0.03 -0.01 0.02 -0.01 -0.01 -0.02 0.01 4 6 -0.01 0.01 0.00 -0.03 -0.02 -0.03 0.02 0.02 0.02 5 6 -0.03 0.01 0.03 0.01 -0.02 -0.02 0.04 -0.02 -0.03 6 6 -0.01 -0.03 0.03 0.01 -0.02 0.01 -0.01 -0.02 0.01 7 1 0.00 0.11 -0.35 0.00 0.06 -0.18 0.04 0.04 -0.14 8 1 0.03 0.35 0.04 -0.05 0.18 0.02 0.01 0.15 0.01 9 1 0.31 -0.14 0.03 -0.16 0.15 -0.02 -0.35 0.20 -0.04 10 1 0.09 -0.06 -0.33 -0.06 0.03 0.21 -0.09 0.06 0.38 11 1 0.04 -0.04 0.00 0.34 0.20 -0.04 -0.22 -0.13 0.02 12 1 0.00 0.01 0.02 0.11 0.06 0.39 -0.04 -0.06 -0.24 13 1 -0.03 -0.35 -0.04 0.05 -0.18 -0.02 0.01 0.15 0.01 14 1 0.00 -0.11 0.35 0.00 -0.06 0.18 0.04 0.04 -0.14 15 1 -0.31 0.14 -0.03 0.16 -0.15 0.02 -0.35 0.20 -0.04 16 1 -0.09 0.06 0.33 0.06 -0.03 -0.21 -0.09 0.06 0.38 17 1 -0.04 0.04 0.00 -0.34 -0.20 0.04 -0.22 -0.13 0.02 18 1 0.00 -0.01 -0.02 -0.11 -0.06 -0.39 -0.04 -0.06 -0.24 34 35 36 EU A2U A1G Frequencies -- 1551.0986 1557.3156 1572.0662 Red. masses -- 1.1051 1.0777 1.1027 Frc consts -- 1.5664 1.5399 1.6056 IR Inten -- 4.3073 16.0198 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.02 0.01 0.02 0.03 0.02 0.02 2 6 -0.01 0.00 0.00 -0.02 0.01 0.02 0.03 -0.02 -0.02 3 6 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 -0.03 0.02 4 6 0.03 0.01 0.02 0.02 0.01 0.02 -0.03 -0.02 -0.02 5 6 -0.01 0.00 0.00 -0.02 0.01 0.02 -0.03 0.02 0.02 6 6 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 0.03 -0.02 7 1 0.01 -0.10 0.36 0.00 0.09 -0.27 0.00 -0.08 0.28 8 1 0.00 -0.38 -0.04 0.00 0.29 0.03 0.00 -0.29 -0.03 9 1 0.06 -0.02 0.01 0.25 -0.14 0.03 0.25 -0.14 0.03 10 1 0.03 0.03 -0.06 0.08 -0.04 -0.27 0.07 -0.04 -0.28 11 1 -0.28 -0.15 0.03 -0.25 -0.14 0.03 0.25 0.14 -0.03 12 1 -0.09 -0.02 -0.30 -0.08 -0.04 -0.27 0.07 0.04 0.28 13 1 0.00 -0.38 -0.04 0.00 0.29 0.03 0.00 0.29 0.03 14 1 0.01 -0.10 0.36 0.00 0.09 -0.27 0.00 0.08 -0.28 15 1 0.06 -0.02 0.01 0.25 -0.14 0.03 -0.25 0.14 -0.03 16 1 0.03 0.03 -0.06 0.08 -0.04 -0.27 -0.07 0.04 0.28 17 1 -0.28 -0.15 0.03 -0.25 -0.14 0.03 -0.25 -0.14 0.03 18 1 -0.09 -0.02 -0.30 -0.08 -0.04 -0.27 -0.07 -0.04 -0.28 37 38 39 EU EU EG Frequencies -- 3081.9063 3081.9063 3083.6259 Red. masses -- 1.0649 1.0649 1.0602 Frc consts -- 5.9592 5.9592 5.9396 IR Inten -- 40.5591 40.5591 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.03 0.02 0.01 0.03 2 6 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.02 0.01 0.02 3 6 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.01 0.01 0.02 0.01 0.01 0.03 -0.02 -0.01 -0.03 5 6 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.02 -0.01 -0.02 6 6 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 7 1 0.00 -0.23 -0.09 0.00 0.06 0.02 0.00 0.09 0.03 8 1 0.00 -0.02 0.50 0.00 0.00 -0.13 0.00 0.00 -0.12 9 1 0.00 0.00 -0.14 -0.01 0.01 0.50 -0.01 0.01 0.32 10 1 0.06 -0.03 0.03 -0.20 0.11 -0.09 -0.21 0.12 -0.09 11 1 -0.01 -0.01 -0.36 -0.01 -0.01 -0.37 0.01 0.01 0.43 12 1 -0.14 -0.08 0.07 -0.15 -0.09 0.07 0.28 0.16 -0.13 13 1 0.00 -0.02 0.50 0.00 0.00 -0.13 0.00 0.00 0.12 14 1 0.00 -0.23 -0.09 0.00 0.06 0.02 0.00 -0.09 -0.03 15 1 0.00 0.00 -0.14 -0.01 0.01 0.50 0.01 -0.01 -0.32 16 1 0.06 -0.03 0.03 -0.20 0.11 -0.09 0.21 -0.12 0.09 17 1 -0.01 -0.01 -0.36 -0.01 -0.01 -0.37 -0.01 -0.01 -0.43 18 1 -0.14 -0.08 0.07 -0.15 -0.09 0.07 -0.28 -0.16 0.13 40 41 42 EG A1G A2U Frequencies -- 3083.6259 3084.1531 3084.1782 Red. masses -- 1.0602 1.0678 1.0596 Frc consts -- 5.9396 5.9841 5.9382 IR Inten -- 0.0000 0.0000 50.0418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.01 0.03 0.02 0.01 0.01 2 6 -0.02 0.01 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.01 3 6 0.00 -0.03 0.03 0.00 -0.01 0.03 0.00 -0.02 0.01 4 6 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.01 0.01 5 6 0.02 -0.01 -0.02 -0.01 0.01 0.03 -0.02 0.01 0.01 6 6 0.00 0.03 -0.03 0.00 0.01 -0.03 0.00 -0.02 0.01 7 1 0.00 -0.32 -0.13 0.00 -0.13 -0.05 0.00 0.28 0.11 8 1 0.00 -0.01 0.43 0.00 -0.02 0.38 0.00 0.01 -0.28 9 1 -0.01 0.00 0.32 0.01 -0.01 -0.38 0.01 0.00 -0.28 10 1 -0.21 0.12 -0.09 0.12 -0.07 0.05 0.24 -0.14 0.11 11 1 0.00 0.00 -0.12 0.01 0.01 0.38 -0.01 0.00 -0.28 12 1 -0.07 -0.05 0.03 0.12 0.07 -0.05 -0.24 -0.14 0.11 13 1 0.00 0.01 -0.43 0.00 0.02 -0.38 0.00 0.01 -0.28 14 1 0.00 0.32 0.13 0.00 0.13 0.05 0.00 0.28 0.11 15 1 0.01 0.00 -0.32 -0.01 0.01 0.38 0.01 0.00 -0.28 16 1 0.21 -0.12 0.09 -0.12 0.07 -0.05 0.24 -0.14 0.11 17 1 0.00 0.00 0.12 -0.01 -0.01 -0.38 -0.01 0.00 -0.28 18 1 0.07 0.05 -0.03 -0.12 -0.07 0.05 -0.24 -0.14 0.11 43 44 45 EU EU A1G Frequencies -- 3134.9406 3134.9406 3134.9884 Red. masses -- 1.1003 1.1003 1.0979 Frc consts -- 6.3711 6.3711 6.3574 IR Inten -- 72.0894 72.0894 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.03 0.02 -0.03 0.03 0.02 -0.02 2 6 0.01 -0.01 0.01 0.03 -0.02 0.03 0.03 -0.02 0.02 3 6 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 -0.03 -0.02 4 6 -0.02 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.02 0.02 5 6 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.03 0.02 -0.02 6 6 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.03 0.02 7 1 0.00 0.48 0.17 0.00 0.07 0.02 0.00 -0.36 -0.13 8 1 0.00 -0.02 0.25 0.00 0.00 0.03 0.00 0.01 -0.14 9 1 0.01 0.00 -0.09 0.01 -0.01 -0.23 -0.01 0.01 0.14 10 1 -0.16 0.09 -0.06 -0.39 0.23 -0.16 0.31 -0.18 0.13 11 1 -0.01 -0.01 -0.15 0.01 0.01 0.20 -0.01 -0.01 -0.14 12 1 0.26 0.15 -0.11 -0.33 -0.19 0.14 0.31 0.18 -0.13 13 1 0.00 -0.02 0.25 0.00 0.00 0.03 0.00 -0.01 0.14 14 1 0.00 0.48 0.17 0.00 0.07 0.02 0.00 0.36 0.13 15 1 0.01 0.00 -0.09 0.01 -0.01 -0.23 0.01 -0.01 -0.14 16 1 -0.16 0.09 -0.06 -0.39 0.23 -0.16 -0.31 0.18 -0.13 17 1 -0.01 -0.01 -0.15 0.01 0.01 0.20 0.01 0.01 0.14 18 1 0.26 0.15 -0.11 -0.33 -0.19 0.14 -0.31 -0.18 0.13 46 47 48 EG EG A2U Frequencies -- 3141.2511 3141.2511 3148.9066 Red. masses -- 1.1054 1.1054 1.1056 Frc consts -- 6.4267 6.4267 6.4588 IR Inten -- 0.0000 0.0000 113.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 -0.01 0.04 -0.02 -0.01 0.03 2 6 0.01 -0.01 0.02 0.03 -0.01 0.04 0.02 -0.01 0.03 3 6 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.02 0.03 4 6 -0.02 -0.01 0.02 0.02 0.01 -0.04 -0.02 -0.01 0.03 5 6 -0.01 0.01 -0.02 -0.03 0.01 -0.04 0.02 -0.01 0.03 6 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.02 0.03 7 1 0.00 0.42 0.15 0.00 0.01 0.00 0.00 -0.26 -0.09 8 1 0.00 -0.02 0.36 0.00 0.00 0.01 0.00 0.02 -0.30 9 1 -0.01 0.00 0.17 -0.01 0.01 0.31 0.02 -0.01 -0.30 10 1 0.18 -0.10 0.07 0.32 -0.19 0.13 -0.23 0.13 -0.09 11 1 -0.01 0.00 -0.19 0.01 0.01 0.31 -0.02 -0.01 -0.30 12 1 0.19 0.11 -0.08 -0.31 -0.18 0.13 0.23 0.13 -0.09 13 1 0.00 0.02 -0.36 0.00 0.00 -0.01 0.00 0.02 -0.30 14 1 0.00 -0.42 -0.15 0.00 -0.01 0.00 0.00 -0.26 -0.09 15 1 0.01 0.00 -0.17 0.01 -0.01 -0.31 0.02 -0.01 -0.30 16 1 -0.18 0.10 -0.07 -0.32 0.19 -0.13 -0.23 0.13 -0.09 17 1 0.01 0.00 0.19 -0.01 -0.01 -0.31 -0.02 -0.01 -0.30 18 1 -0.19 -0.11 0.08 0.31 0.18 -0.13 0.23 0.13 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.044991 417.044991 729.118895 X 0.837393 0.546601 0.000000 Y -0.546601 0.837393 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.20768 0.20768 0.11879 Rotational constants (GHZ): 4.32745 4.32745 2.47524 Zero-point vibrational energy 459505.1 (Joules/Mol) 109.82436 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 349.99 349.99 570.73 626.67 626.67 (Kelvin) 771.31 1178.46 1178.46 1207.03 1299.76 1299.76 1361.61 1361.61 1540.29 1551.55 1551.55 1582.27 1654.80 1679.29 1762.98 1905.22 1905.22 1917.33 1917.33 1988.87 2048.03 2051.83 2051.83 2056.59 2056.59 2222.14 2222.14 2231.68 2231.68 2240.63 2261.85 4434.17 4434.17 4436.64 4436.64 4437.40 4437.44 4510.47 4510.47 4510.54 4519.55 4519.55 4530.57 Zero-point correction= 0.175016 (Hartree/Particle) Thermal correction to Energy= 0.180583 Thermal correction to Enthalpy= 0.181527 Thermal correction to Gibbs Free Energy= 0.148031 Sum of electronic and zero-point Energies= -234.817415 Sum of electronic and thermal Energies= -234.811848 Sum of electronic and thermal Enthalpies= -234.810904 Sum of electronic and thermal Free Energies= -234.844400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.317 21.989 70.498 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 22.781 Vibrational 111.540 16.028 8.515 Vibration 1 0.659 1.774 1.779 Vibration 2 0.659 1.774 1.779 Vibration 3 0.763 1.477 0.975 Vibration 4 0.796 1.393 0.841 Vibration 5 0.796 1.393 0.841 Vibration 6 0.891 1.170 0.574 Q Log10(Q) Ln(Q) Total Bot 0.813914D-68 -68.089422 -156.781687 Total V=0 0.258403D+13 12.412297 28.580371 Vib (Bot) 0.126386D-79 -79.898301 -183.972637 Vib (Bot) 1 0.804858D+00 -0.094281 -0.217090 Vib (Bot) 2 0.804858D+00 -0.094281 -0.217090 Vib (Bot) 3 0.450409D+00 -0.346392 -0.797598 Vib (Bot) 4 0.398299D+00 -0.399790 -0.920551 Vib (Bot) 5 0.398299D+00 -0.399790 -0.920551 Vib (Bot) 6 0.296630D+00 -0.527785 -1.215271 Vib (V=0) 0.401253D+01 0.603418 1.389422 Vib (V=0) 1 0.144752D+01 0.160625 0.369852 Vib (V=0) 2 0.144752D+01 0.160625 0.369852 Vib (V=0) 3 0.117296D+01 0.069281 0.159526 Vib (V=0) 4 0.113925D+01 0.056620 0.130371 Vib (V=0) 5 0.113925D+01 0.056620 0.130371 Vib (V=0) 6 0.108137D+01 0.033974 0.078227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.212460D+05 4.327277 9.963924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025276 0.000073953 0.000051203 2 6 0.000075056 -0.000021786 -0.000051203 3 6 -0.000038452 0.000073953 -0.000042214 4 6 -0.000025276 -0.000073953 -0.000051203 5 6 -0.000075056 0.000021786 0.000051203 6 6 0.000038452 -0.000073953 0.000042214 7 1 -0.000021905 0.000042129 0.000008810 8 1 -0.000019686 0.000037861 -0.000015177 9 1 0.000034984 -0.000016058 -0.000023866 10 1 0.000025185 -0.000037454 -0.000017181 11 1 0.000006949 0.000037861 0.000023866 12 1 -0.000016194 0.000042129 0.000017181 13 1 0.000019686 -0.000037861 0.000015177 14 1 0.000021905 -0.000042129 -0.000008810 15 1 -0.000034984 0.000016058 0.000023866 16 1 -0.000025185 0.000037454 0.000017181 17 1 -0.000006949 -0.000037861 -0.000023866 18 1 0.000016194 -0.000042129 -0.000017181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075056 RMS 0.000038171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037460 RMS 0.000015151 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 --- 0.00471 0.00471 0.00550 0.01530 0.01530 Eigenvalues --- 0.03496 0.04062 0.04062 0.04161 0.04161 Eigenvalues --- 0.04274 0.04314 0.05181 0.05181 0.05449 Eigenvalues --- 0.06414 0.06414 0.06579 0.07132 0.07540 Eigenvalues --- 0.07540 0.07971 0.08388 0.08388 0.10216 Eigenvalues --- 0.11460 0.11460 0.19203 0.19203 0.23334 Eigenvalues --- 0.27106 0.27106 0.27121 0.30413 0.30413 Eigenvalues --- 0.31433 0.34018 0.34018 0.34044 0.34044 Eigenvalues --- 0.34170 0.34317 0.34639 0.34639 0.34725 Eigenvalues --- 0.34786 0.34786 0.35179 Angle between quadratic step and forces= 63.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048888 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.76D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89021 -0.00003 0.00000 -0.00012 -0.00012 2.89009 R2 2.89021 -0.00003 0.00000 -0.00012 -0.00012 2.89009 R3 2.07629 0.00004 0.00000 0.00013 0.00013 2.07642 R4 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R5 2.89021 -0.00003 0.00000 -0.00012 -0.00012 2.89009 R6 2.07629 0.00004 0.00000 0.00013 0.00013 2.07642 R7 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R8 2.89021 -0.00003 0.00000 -0.00012 -0.00012 2.89009 R9 2.07629 0.00004 0.00000 0.00013 0.00013 2.07642 R10 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R11 2.89021 -0.00003 0.00000 -0.00012 -0.00012 2.89009 R12 2.07629 0.00004 0.00000 0.00013 0.00013 2.07642 R13 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R14 2.89021 -0.00003 0.00000 -0.00012 -0.00012 2.89009 R15 2.07629 0.00004 0.00000 0.00013 0.00013 2.07642 R16 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R17 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R18 2.07629 0.00004 0.00000 0.00013 0.00013 2.07642 A1 1.94044 0.00000 0.00000 -0.00020 -0.00020 1.94024 A2 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A3 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A4 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A5 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A6 1.86187 -0.00002 0.00000 -0.00040 -0.00040 1.86147 A7 1.94044 0.00000 0.00000 -0.00020 -0.00020 1.94024 A8 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A9 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A10 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A11 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A12 1.86187 -0.00002 0.00000 -0.00040 -0.00040 1.86147 A13 1.94044 0.00000 0.00000 -0.00020 -0.00020 1.94024 A14 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A15 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A16 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A17 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A18 1.86187 -0.00002 0.00000 -0.00040 -0.00040 1.86147 A19 1.94044 0.00000 0.00000 -0.00020 -0.00020 1.94024 A20 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A21 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A22 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A23 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A24 1.86187 -0.00002 0.00000 -0.00040 -0.00040 1.86147 A25 1.94044 0.00000 0.00000 -0.00020 -0.00020 1.94024 A26 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A27 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A28 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A29 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A30 1.86187 -0.00002 0.00000 -0.00040 -0.00040 1.86147 A31 1.94044 0.00000 0.00000 -0.00020 -0.00020 1.94024 A32 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A33 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A34 1.92547 0.00000 0.00000 0.00024 0.00024 1.92571 A35 1.90434 0.00001 0.00000 0.00005 0.00005 1.90439 A36 1.86187 -0.00002 0.00000 -0.00040 -0.00040 1.86147 D1 -0.96958 -0.00001 0.00000 -0.00055 -0.00055 -0.97013 D2 1.13157 0.00000 0.00000 -0.00058 -0.00058 1.13100 D3 -3.11159 -0.00002 0.00000 -0.00090 -0.00090 -3.11248 D4 1.13157 0.00000 0.00000 -0.00058 -0.00058 1.13100 D5 -3.05046 0.00001 0.00000 -0.00061 -0.00061 -3.05106 D6 -1.01043 0.00000 0.00000 -0.00092 -0.00092 -1.01135 D7 -3.11159 -0.00002 0.00000 -0.00090 -0.00090 -3.11248 D8 -1.01043 0.00000 0.00000 -0.00092 -0.00092 -1.01135 D9 1.02959 -0.00002 0.00000 -0.00124 -0.00124 1.02835 D10 0.96958 0.00001 0.00000 0.00055 0.00055 0.97013 D11 3.11159 0.00002 0.00000 0.00090 0.00090 3.11248 D12 -1.13157 0.00000 0.00000 0.00058 0.00058 -1.13100 D13 -1.13157 0.00000 0.00000 0.00058 0.00058 -1.13100 D14 1.01043 0.00000 0.00000 0.00092 0.00092 1.01135 D15 3.05046 -0.00001 0.00000 0.00061 0.00061 3.05106 D16 3.11159 0.00002 0.00000 0.00090 0.00090 3.11248 D17 -1.02959 0.00002 0.00000 0.00124 0.00124 -1.02835 D18 1.01043 0.00000 0.00000 0.00092 0.00092 1.01135 D19 0.96958 0.00001 0.00000 0.00055 0.00055 0.97013 D20 -1.13157 0.00000 0.00000 0.00058 0.00058 -1.13100 D21 3.11159 0.00002 0.00000 0.00090 0.00090 3.11248 D22 -1.13157 0.00000 0.00000 0.00058 0.00058 -1.13100 D23 3.05046 -0.00001 0.00000 0.00061 0.00061 3.05106 D24 1.01043 0.00000 0.00000 0.00092 0.00092 1.01135 D25 3.11159 0.00002 0.00000 0.00090 0.00090 3.11248 D26 1.01043 0.00000 0.00000 0.00092 0.00092 1.01135 D27 -1.02959 0.00002 0.00000 0.00124 0.00124 -1.02835 D28 -0.96958 -0.00001 0.00000 -0.00055 -0.00055 -0.97013 D29 1.13157 0.00000 0.00000 -0.00058 -0.00058 1.13100 D30 -3.11159 -0.00002 0.00000 -0.00090 -0.00090 -3.11248 D31 1.13157 0.00000 0.00000 -0.00058 -0.00058 1.13100 D32 -3.05046 0.00001 0.00000 -0.00061 -0.00061 -3.05106 D33 -1.01043 0.00000 0.00000 -0.00092 -0.00092 -1.01135 D34 -3.11159 -0.00002 0.00000 -0.00090 -0.00090 -3.11248 D35 -1.01043 0.00000 0.00000 -0.00092 -0.00092 -1.01135 D36 1.02959 -0.00002 0.00000 -0.00124 -0.00124 1.02835 D37 0.96958 0.00001 0.00000 0.00055 0.00055 0.97013 D38 -1.13157 0.00000 0.00000 0.00058 0.00058 -1.13100 D39 3.11159 0.00002 0.00000 0.00090 0.00090 3.11248 D40 -1.13157 0.00000 0.00000 0.00058 0.00058 -1.13100 D41 3.05046 -0.00001 0.00000 0.00061 0.00061 3.05106 D42 1.01043 0.00000 0.00000 0.00092 0.00092 1.01135 D43 3.11159 0.00002 0.00000 0.00090 0.00090 3.11248 D44 1.01043 0.00000 0.00000 0.00092 0.00092 1.01135 D45 -1.02959 0.00002 0.00000 0.00124 0.00124 -1.02835 D46 -0.96958 -0.00001 0.00000 -0.00055 -0.00055 -0.97013 D47 -3.11159 -0.00002 0.00000 -0.00090 -0.00090 -3.11248 D48 1.13157 0.00000 0.00000 -0.00058 -0.00058 1.13100 D49 1.13157 0.00000 0.00000 -0.00058 -0.00058 1.13100 D50 -1.01043 0.00000 0.00000 -0.00092 -0.00092 -1.01135 D51 -3.05046 0.00001 0.00000 -0.00061 -0.00061 -3.05106 D52 -3.11159 -0.00002 0.00000 -0.00090 -0.00090 -3.11248 D53 1.02959 -0.00002 0.00000 -0.00124 -0.00124 1.02835 D54 -1.01043 0.00000 0.00000 -0.00092 -0.00092 -1.01135 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-2.205318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5294 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5294 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0987 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5294 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0987 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0967 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0967 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1792 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.1108 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.3214 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.1108 -DE/DX = 0.0 ! ! A5 A(6,1,18) 110.3214 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6774 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1792 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.1108 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.3214 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.1108 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.3214 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6774 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1792 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.1108 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.3214 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1108 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.3214 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.6774 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1792 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.1108 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.3214 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.1108 -DE/DX = 0.0 ! ! A23 A(5,4,12) 110.3214 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.6774 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.1792 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1108 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.3214 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1108 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.3214 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.6774 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.1792 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3214 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1108 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.3214 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1108 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.6774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.5528 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 64.8344 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -178.2807 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 64.8344 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -174.7783 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -57.8935 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -178.2807 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -57.8935 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 58.9914 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.5528 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.2807 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.8344 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -64.8344 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 57.8935 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 174.7783 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 178.2807 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -58.9914 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 57.8935 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.5528 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -64.8344 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 178.2807 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -64.8344 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 174.7783 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 57.8935 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 178.2807 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 57.8935 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -58.9914 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.5528 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 64.8344 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -178.2807 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 64.8344 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -174.7783 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -57.8935 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.2807 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -57.8935 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 58.9914 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.5528 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -64.8344 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.2807 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -64.8344 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 174.7783 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 57.8935 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 178.2807 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 57.8935 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -58.9914 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.5528 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.2807 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 64.8344 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 64.8344 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -57.8935 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -174.7783 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -178.2807 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 58.9914 -DE/DX = 0.0 ! ! 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Kearns Job cpu time: 0 days 0 hours 4 minutes 47.1 seconds. File lengths (MBytes): RWF= 1233 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:08:44 2019.