Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200916/Gau-9017.inp" -scrdir="/scratch/webmo-13362/200916/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9018. 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. 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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 22-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Cyclohexane ----------- 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 1.53554 B2 1.53554 B3 1.53554 B4 1.53554 B5 1.53554 B6 1.11666 B7 1.11609 B8 1.11609 B9 1.11666 B10 1.11609 B11 1.11666 B12 1.11609 B13 1.11666 B14 1.11609 B15 1.11666 B16 1.11609 B17 1.11666 A1 110.88678 A2 110.88678 A3 110.88678 A4 110.88678 A5 109.92982 A6 109.46138 A7 109.46138 A8 109.92982 A9 109.46138 A10 109.92982 A11 109.46138 A12 109.92982 A13 109.46138 A14 109.92982 A15 109.46138 A16 109.92982 D1 56.35429 D2 -56.35429 D3 -56.35429 D4 178.12003 D5 -64.51329 D6 64.51329 D7 -178.12003 D8 64.51329 D9 -178.12003 D10 -64.51329 D11 178.12003 D12 64.51329 D13 -178.12003 D14 64.51329 D15 -178.12003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 estimate D2E/DX2 ! ! R2 R(1,6) 1.5355 estimate D2E/DX2 ! ! R3 R(1,17) 1.1161 estimate D2E/DX2 ! ! R4 R(1,18) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5355 estimate D2E/DX2 ! ! R6 R(2,15) 1.1161 estimate D2E/DX2 ! ! R7 R(2,16) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5355 estimate D2E/DX2 ! ! R9 R(3,13) 1.1161 estimate D2E/DX2 ! ! R10 R(3,14) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5355 estimate D2E/DX2 ! ! R12 R(4,11) 1.1161 estimate D2E/DX2 ! ! R13 R(4,12) 1.1167 estimate D2E/DX2 ! ! R14 R(5,6) 1.5355 estimate D2E/DX2 ! ! R15 R(5,9) 1.1161 estimate D2E/DX2 ! ! R16 R(5,10) 1.1167 estimate D2E/DX2 ! ! R17 R(6,7) 1.1167 estimate D2E/DX2 ! ! R18 R(6,8) 1.1161 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8868 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4614 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.9298 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.4614 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.9298 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.0913 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8868 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.4614 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.9298 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.4614 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.9298 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.0913 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8868 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.4614 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.9298 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.4614 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.9298 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.0913 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.8868 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.4614 estimate D2E/DX2 ! ! A21 A(3,4,12) 109.9298 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.4614 estimate D2E/DX2 ! ! A23 A(5,4,12) 109.9298 estimate D2E/DX2 ! ! A24 A(11,4,12) 107.0913 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.8868 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.4614 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.9298 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.4614 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.9298 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.0913 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.8868 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.9298 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.4614 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.9298 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.4614 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.0913 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.3543 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 64.5133 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -178.12 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 64.5133 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -174.6191 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -57.2525 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -178.12 estimate D2E/DX2 ! ! D8 D(18,1,2,15) -57.2525 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 60.1142 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.3543 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.12 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.5133 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -64.5133 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 57.2525 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 174.6191 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 178.12 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -60.1142 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 57.2525 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.3543 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -64.5133 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 178.12 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -64.5133 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 174.6191 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 57.2525 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 178.12 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 57.2525 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -60.1142 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -56.3543 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 64.5133 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -178.12 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 64.5133 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -174.6191 estimate D2E/DX2 ! ! D33 D(13,3,4,12) -57.2525 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -178.12 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -57.2525 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 60.1142 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 56.3543 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -64.5133 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 178.12 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -64.5133 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 174.6191 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 57.2525 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 178.12 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 57.2525 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -60.1142 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -56.3543 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -178.12 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 64.5133 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 64.5133 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -57.2525 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -174.6191 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -178.12 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 60.1142 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -57.2525 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.535543 3 6 0 1.434638 0.000000 2.082999 4 6 0 2.229507 1.194306 1.535543 5 6 0 2.229507 1.194306 0.000000 6 6 0 0.794869 1.194306 -0.547456 7 1 0 0.813318 1.159868 -1.663430 8 1 0 0.286014 2.144227 -0.256966 9 1 0 2.769410 0.291035 -0.371851 10 1 0 2.782163 2.086840 -0.380634 11 1 0 1.776689 2.144227 1.907394 12 1 0 3.278725 1.159868 1.916177 13 1 0 1.943493 -0.949921 1.792510 14 1 0 1.416189 0.034439 3.198974 15 1 0 -0.539903 0.903271 1.907394 16 1 0 -0.552655 -0.892533 1.916177 17 1 0 0.452819 -0.949921 -0.371851 18 1 0 -1.049218 0.034439 -0.380634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535543 0.000000 3 C 2.529243 1.535543 0.000000 4 C 2.958879 2.529243 1.535543 0.000000 5 C 2.529243 2.958879 2.529243 1.535543 0.000000 6 C 1.535543 2.529243 2.958879 2.529243 1.535543 7 H 2.184898 3.498601 3.970776 3.498601 2.184898 8 H 2.178427 2.809378 3.375275 2.809378 2.178427 9 H 2.809378 3.375275 2.809378 2.178427 1.116094 10 H 3.498601 3.970776 3.498601 2.184898 1.116658 11 H 3.375275 2.809378 2.178427 1.116094 2.178427 12 H 3.970776 3.498601 2.184898 1.116658 2.184898 13 H 2.809378 2.178427 1.116094 2.178427 2.809378 14 H 3.498601 2.184898 1.116658 2.184898 3.498601 15 H 2.178427 1.116094 2.178427 2.809378 3.375275 16 H 2.184898 1.116658 2.184898 3.498601 3.970776 17 H 1.116094 2.178427 2.809378 3.375275 2.809378 18 H 1.116658 2.184898 3.498601 3.970776 3.498601 6 7 8 9 10 6 C 0.000000 7 H 1.116658 0.000000 8 H 1.116094 1.795871 0.000000 9 H 2.178427 2.499869 3.100770 0.000000 10 H 2.184898 2.526103 2.499869 1.795871 0.000000 11 H 2.809378 3.827249 2.628035 3.100770 2.499869 12 H 3.498601 4.346473 3.827249 2.499869 2.526103 13 H 3.375275 4.203811 4.064645 2.628035 3.827249 14 H 3.970776 5.027228 4.203811 3.827249 4.346473 15 H 2.809378 3.827249 2.628035 4.064645 4.203811 16 H 3.498601 4.346473 3.827249 4.203811 5.027228 17 H 2.178427 2.499869 3.100770 2.628035 3.827249 18 H 2.184898 2.526103 2.499869 3.827249 4.346473 11 12 13 14 15 11 H 0.000000 12 H 1.795871 0.000000 13 H 3.100770 2.499869 0.000000 14 H 2.499869 2.526103 1.795871 0.000000 15 H 2.628035 3.827249 3.100770 2.499869 0.000000 16 H 3.827249 4.346473 2.499869 2.526103 1.795871 17 H 4.064645 4.203811 2.628035 3.827249 3.100770 18 H 4.203811 5.027228 3.827249 4.346473 2.499869 16 17 18 16 H 0.000000 17 H 2.499869 0.000000 18 H 2.526103 1.795871 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 1.264621 0.730130 0.237453 2 6 0 1.264621 -0.730130 -0.237453 3 6 0 0.000000 -1.460259 0.237453 4 6 0 -1.264621 -0.730130 -0.237453 5 6 0 -1.264621 0.730130 0.237453 6 6 0 0.000000 1.460259 -0.237453 7 1 0 0.000000 2.509437 0.144844 8 1 0 0.000000 1.517297 -1.352089 9 1 0 -1.314017 0.758648 1.352089 10 1 0 -2.173236 1.254719 -0.144844 11 1 0 -1.314017 -0.758648 -1.352089 12 1 0 -2.173236 -1.254719 0.144844 13 1 0 0.000000 -1.517297 1.352089 14 1 0 0.000000 -2.509437 -0.144844 15 1 0 1.314017 -0.758648 -1.352089 16 1 0 2.173236 -1.254719 0.144844 17 1 0 1.314017 0.758648 1.352089 18 1 0 2.173236 1.254719 -0.144844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2826431 4.2826431 2.4589038 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 254.5448298621 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.48D-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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EG) (EG) (A2U) (A2G) (EU) (EU) (A2U) (A1U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (A1G) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2G) (A2U) (EG) (EG) (A1U) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1U) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.878011126 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0113 ********************************************************************** 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) (EU) (EU) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (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) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17778 -10.17768 -10.17768 -10.17748 -10.17748 Alpha occ. eigenvalues -- -10.17736 -0.82045 -0.72977 -0.72977 -0.59490 Alpha occ. eigenvalues -- -0.59490 -0.54072 -0.46934 -0.43064 -0.42746 Alpha occ. eigenvalues -- -0.42746 -0.36887 -0.36887 -0.36269 -0.33489 Alpha occ. eigenvalues -- -0.33489 -0.31246 -0.28975 -0.28975 Alpha virt. eigenvalues -- 0.08387 0.10549 0.13253 0.13253 0.15928 Alpha virt. eigenvalues -- 0.17016 0.17221 0.17221 0.18174 0.18174 Alpha virt. eigenvalues -- 0.18318 0.18318 0.23943 0.23943 0.25236 Alpha virt. eigenvalues -- 0.28142 0.28142 0.28926 0.52025 0.53086 Alpha virt. eigenvalues -- 0.54634 0.54634 0.55049 0.58973 0.58973 Alpha virt. eigenvalues -- 0.64047 0.64047 0.67036 0.71920 0.71920 Alpha virt. eigenvalues -- 0.75032 0.75415 0.83281 0.83281 0.85193 Alpha virt. eigenvalues -- 0.85193 0.85199 0.87986 0.90123 0.90123 Alpha virt. eigenvalues -- 0.91559 0.91559 0.94749 0.96135 0.96135 Alpha virt. eigenvalues -- 1.00067 1.01692 1.18373 1.18373 1.36663 Alpha virt. eigenvalues -- 1.36663 1.40830 1.40830 1.53791 1.59026 Alpha virt. eigenvalues -- 1.69699 1.69699 1.72990 1.73822 1.89124 Alpha virt. eigenvalues -- 1.89124 1.90887 1.90887 1.98447 1.98447 Alpha virt. eigenvalues -- 2.01329 2.02611 2.07298 2.13542 2.13542 Alpha virt. eigenvalues -- 2.25536 2.25536 2.36087 2.36087 2.36776 Alpha virt. eigenvalues -- 2.38094 2.38135 2.38135 2.60209 2.60209 Alpha virt. eigenvalues -- 2.65637 2.70698 2.70698 2.77988 4.12391 Alpha virt. eigenvalues -- 4.24828 4.24828 4.54520 4.55574 4.55574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000941 0.381965 -0.044117 -0.014073 -0.044117 0.381965 2 C 0.381965 5.000941 0.381965 -0.044117 -0.014073 -0.044117 3 C -0.044117 0.381965 5.000941 0.381965 -0.044117 -0.014073 4 C -0.014073 -0.044117 0.381965 5.000941 0.381965 -0.044117 5 C -0.044117 -0.014073 -0.044117 0.381965 5.000941 0.381965 6 C 0.381965 -0.044117 -0.014073 -0.044117 0.381965 5.000941 7 H -0.033586 0.004800 0.000079 0.004800 -0.033586 0.366422 8 H -0.040605 -0.004992 -0.000744 -0.004992 -0.040605 0.369763 9 H -0.004992 -0.000744 -0.004992 -0.040605 0.369763 -0.040605 10 H 0.004800 0.000079 0.004800 -0.033586 0.366422 -0.033586 11 H -0.000744 -0.004992 -0.040605 0.369763 -0.040605 -0.004992 12 H 0.000079 0.004800 -0.033586 0.366422 -0.033586 0.004800 13 H -0.004992 -0.040605 0.369763 -0.040605 -0.004992 -0.000744 14 H 0.004800 -0.033586 0.366422 -0.033586 0.004800 0.000079 15 H -0.040605 0.369763 -0.040605 -0.004992 -0.000744 -0.004992 16 H -0.033586 0.366422 -0.033586 0.004800 0.000079 0.004800 17 H 0.369763 -0.040605 -0.004992 -0.000744 -0.004992 -0.040605 18 H 0.366422 -0.033586 0.004800 0.000079 0.004800 -0.033586 7 8 9 10 11 12 1 C -0.033586 -0.040605 -0.004992 0.004800 -0.000744 0.000079 2 C 0.004800 -0.004992 -0.000744 0.000079 -0.004992 0.004800 3 C 0.000079 -0.000744 -0.004992 0.004800 -0.040605 -0.033586 4 C 0.004800 -0.004992 -0.040605 -0.033586 0.369763 0.366422 5 C -0.033586 -0.040605 0.369763 0.366422 -0.040605 -0.033586 6 C 0.366422 0.369763 -0.040605 -0.033586 -0.004992 0.004800 7 H 0.615113 -0.035231 -0.003996 -0.002683 -0.000039 -0.000160 8 H -0.035231 0.618976 0.005744 -0.003996 0.005262 -0.000039 9 H -0.003996 0.005744 0.618976 -0.035231 0.005744 -0.003996 10 H -0.002683 -0.003996 -0.035231 0.615113 -0.003996 -0.002683 11 H -0.000039 0.005262 0.005744 -0.003996 0.618976 -0.035231 12 H -0.000160 -0.000039 -0.003996 -0.002683 -0.035231 0.615113 13 H -0.000030 0.000166 0.005262 -0.000039 0.005744 -0.003996 14 H 0.000012 -0.000030 -0.000039 -0.000160 -0.003996 -0.002683 15 H -0.000039 0.005262 0.000166 -0.000030 0.005262 -0.000039 16 H -0.000160 -0.000039 -0.000030 0.000012 -0.000039 -0.000160 17 H -0.003996 0.005744 0.005262 -0.000039 0.000166 -0.000030 18 H -0.002683 -0.003996 -0.000039 -0.000160 -0.000030 0.000012 13 14 15 16 17 18 1 C -0.004992 0.004800 -0.040605 -0.033586 0.369763 0.366422 2 C -0.040605 -0.033586 0.369763 0.366422 -0.040605 -0.033586 3 C 0.369763 0.366422 -0.040605 -0.033586 -0.004992 0.004800 4 C -0.040605 -0.033586 -0.004992 0.004800 -0.000744 0.000079 5 C -0.004992 0.004800 -0.000744 0.000079 -0.004992 0.004800 6 C -0.000744 0.000079 -0.004992 0.004800 -0.040605 -0.033586 7 H -0.000030 0.000012 -0.000039 -0.000160 -0.003996 -0.002683 8 H 0.000166 -0.000030 0.005262 -0.000039 0.005744 -0.003996 9 H 0.005262 -0.000039 0.000166 -0.000030 0.005262 -0.000039 10 H -0.000039 -0.000160 -0.000030 0.000012 -0.000039 -0.000160 11 H 0.005744 -0.003996 0.005262 -0.000039 0.000166 -0.000030 12 H -0.003996 -0.002683 -0.000039 -0.000160 -0.000030 0.000012 13 H 0.618976 -0.035231 0.005744 -0.003996 0.005262 -0.000039 14 H -0.035231 0.615113 -0.003996 -0.002683 -0.000039 -0.000160 15 H 0.005744 -0.003996 0.618976 -0.035231 0.005744 -0.003996 16 H -0.003996 -0.002683 -0.035231 0.615113 -0.003996 -0.002683 17 H 0.005262 -0.000039 0.005744 -0.003996 0.618976 -0.035231 18 H -0.000039 -0.000160 -0.003996 -0.002683 -0.035231 0.615113 Mulliken charges: 1 1 C -0.249314 2 C -0.249314 3 C -0.249314 4 C -0.249314 5 C -0.249314 6 C -0.249314 7 H 0.124962 8 H 0.124352 9 H 0.124352 10 H 0.124962 11 H 0.124352 12 H 0.124962 13 H 0.124352 14 H 0.124962 15 H 0.124352 16 H 0.124962 17 H 0.124352 18 H 0.124962 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): = 594.6848 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= -40.3943 YY= -40.3943 ZZ= -39.4955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2996 YY= -0.2996 ZZ= 0.5992 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= -359.3174 YYYY= -359.3174 ZZZZ= -100.3503 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.5503 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.7725 XXZZ= -78.1932 YYZZ= -78.1932 XXYZ= -2.5503 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.545448298621D+02 E-N=-1.053558678467D+03 KE= 2.332359334903D+02 Symmetry AG KE= 7.731157330118D+01 Symmetry BG KE= 3.909093596405D+01 Symmetry AU KE= 4.171463186399D+01 Symmetry BU KE= 7.511879236105D+01 Calling FoFJK, ICntrl= 2127 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 -0.009954720 -0.003089838 -0.005570294 2 6 -0.008087698 -0.006575158 0.005570294 3 6 0.001655170 -0.003089838 0.011286498 4 6 0.009954720 0.003089838 0.005570294 5 6 0.008087698 0.006575158 -0.005570294 6 6 -0.001655170 0.003089838 -0.011286498 7 1 -0.000952637 0.001778364 0.011179384 8 1 0.004456314 -0.008318957 -0.003104291 9 1 -0.004438163 0.008346229 0.003056726 10 1 -0.004494701 -0.009963094 0.003095666 11 1 0.004489074 -0.008318957 -0.003056726 12 1 -0.010784387 0.001778364 -0.003095666 13 1 -0.004456314 0.008318957 0.003104291 14 1 0.000952637 -0.001778364 -0.011179384 15 1 0.004438163 -0.008346229 -0.003056726 16 1 0.004494701 0.009963094 -0.003095666 17 1 -0.004489074 0.008318957 0.003056726 18 1 0.010784387 -0.001778364 0.003095666 ------------------------------------------------------------------- Cartesian Forces: Max 0.011286498 RMS 0.006389408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011243125 RMS 0.003586033 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 --- 0.00490 0.00490 0.00589 0.01861 0.01861 Eigenvalues --- 0.03653 0.03960 0.03960 0.04260 0.04765 Eigenvalues --- 0.04765 0.04835 0.05503 0.05503 0.05924 Eigenvalues --- 0.06007 0.07934 0.07934 0.07999 0.07999 Eigenvalues --- 0.07999 0.08000 0.08012 0.08012 0.11962 Eigenvalues --- 0.11996 0.11996 0.15909 0.15909 0.21885 Eigenvalues --- 0.27315 0.27728 0.27728 0.28917 0.28917 Eigenvalues --- 0.28917 0.31905 0.31905 0.31905 0.31905 Eigenvalues --- 0.31905 0.31905 0.31963 0.31963 0.31963 Eigenvalues --- 0.31963 0.31963 0.31963 RFO step: Lambda=-4.91931138D-03 EMin= 4.89679478D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01446167 RMS(Int)= 0.00013449 Iteration 2 RMS(Cart)= 0.00014831 RMS(Int)= 0.00008279 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008279 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90176 0.00102 0.00000 0.00348 0.00348 2.90524 R2 2.90176 0.00102 0.00000 0.00348 0.00348 2.90524 R3 2.10911 -0.00992 0.00000 -0.03057 -0.03057 2.07855 R4 2.11018 -0.01124 0.00000 -0.03470 -0.03470 2.07547 R5 2.90176 0.00102 0.00000 0.00348 0.00348 2.90524 R6 2.10911 -0.00992 0.00000 -0.03057 -0.03057 2.07855 R7 2.11018 -0.01124 0.00000 -0.03470 -0.03470 2.07547 R8 2.90176 0.00102 0.00000 0.00348 0.00348 2.90524 R9 2.10911 -0.00992 0.00000 -0.03057 -0.03057 2.07855 R10 2.11018 -0.01124 0.00000 -0.03470 -0.03470 2.07547 R11 2.90176 0.00102 0.00000 0.00348 0.00348 2.90524 R12 2.10911 -0.00992 0.00000 -0.03057 -0.03057 2.07855 R13 2.11018 -0.01124 0.00000 -0.03470 -0.03470 2.07547 R14 2.90176 0.00102 0.00000 0.00348 0.00348 2.90524 R15 2.10911 -0.00992 0.00000 -0.03057 -0.03057 2.07855 R16 2.11018 -0.01124 0.00000 -0.03470 -0.03470 2.07547 R17 2.11018 -0.01124 0.00000 -0.03470 -0.03470 2.07547 R18 2.10911 -0.00992 0.00000 -0.03057 -0.03057 2.07855 A1 1.93534 0.00048 0.00000 0.01146 0.01122 1.94656 A2 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A3 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A4 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A5 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A6 1.86910 -0.00052 0.00000 -0.01203 -0.01201 1.85709 A7 1.93534 0.00048 0.00000 0.01146 0.01122 1.94656 A8 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A9 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A10 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A11 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A12 1.86910 -0.00052 0.00000 -0.01203 -0.01201 1.85709 A13 1.93534 0.00048 0.00000 0.01146 0.01122 1.94656 A14 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A15 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A16 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A17 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A18 1.86910 -0.00052 0.00000 -0.01203 -0.01201 1.85709 A19 1.93534 0.00048 0.00000 0.01146 0.01122 1.94656 A20 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A21 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A22 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A23 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A24 1.86910 -0.00052 0.00000 -0.01203 -0.01201 1.85709 A25 1.93534 0.00048 0.00000 0.01146 0.01122 1.94656 A26 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A27 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A28 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A29 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A30 1.86910 -0.00052 0.00000 -0.01203 -0.01201 1.85709 A31 1.93534 0.00048 0.00000 0.01146 0.01122 1.94656 A32 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A33 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A34 1.91864 0.00044 0.00000 0.00822 0.00810 1.92674 A35 1.91046 -0.00044 0.00000 -0.00843 -0.00835 1.90212 A36 1.86910 -0.00052 0.00000 -0.01203 -0.01201 1.85709 D1 -0.98357 0.00129 0.00000 0.03107 0.03118 -0.95239 D2 1.12597 0.00076 0.00000 0.02237 0.02241 1.14838 D3 -3.10878 0.00012 0.00000 0.00759 0.00762 -3.10116 D4 1.12597 0.00076 0.00000 0.02237 0.02241 1.14838 D5 -3.04768 0.00022 0.00000 0.01367 0.01365 -3.03403 D6 -0.99924 -0.00041 0.00000 -0.00110 -0.00115 -1.00039 D7 -3.10878 0.00012 0.00000 0.00759 0.00762 -3.10116 D8 -0.99924 -0.00041 0.00000 -0.00110 -0.00115 -1.00039 D9 1.04919 -0.00105 0.00000 -0.01588 -0.01594 1.03325 D10 0.98357 -0.00129 0.00000 -0.03107 -0.03118 0.95239 D11 3.10878 -0.00012 0.00000 -0.00759 -0.00762 3.10116 D12 -1.12597 -0.00076 0.00000 -0.02237 -0.02241 -1.14838 D13 -1.12597 -0.00076 0.00000 -0.02237 -0.02241 -1.14838 D14 0.99924 0.00041 0.00000 0.00110 0.00115 1.00039 D15 3.04768 -0.00022 0.00000 -0.01367 -0.01365 3.03403 D16 3.10878 -0.00012 0.00000 -0.00759 -0.00762 3.10116 D17 -1.04919 0.00105 0.00000 0.01588 0.01594 -1.03325 D18 0.99924 0.00041 0.00000 0.00110 0.00115 1.00039 D19 0.98357 -0.00129 0.00000 -0.03107 -0.03118 0.95239 D20 -1.12597 -0.00076 0.00000 -0.02237 -0.02241 -1.14838 D21 3.10878 -0.00012 0.00000 -0.00759 -0.00762 3.10116 D22 -1.12597 -0.00076 0.00000 -0.02237 -0.02241 -1.14838 D23 3.04768 -0.00022 0.00000 -0.01367 -0.01365 3.03403 D24 0.99924 0.00041 0.00000 0.00110 0.00115 1.00039 D25 3.10878 -0.00012 0.00000 -0.00759 -0.00762 3.10116 D26 0.99924 0.00041 0.00000 0.00110 0.00115 1.00039 D27 -1.04919 0.00105 0.00000 0.01588 0.01594 -1.03325 D28 -0.98357 0.00129 0.00000 0.03107 0.03118 -0.95239 D29 1.12597 0.00076 0.00000 0.02237 0.02241 1.14838 D30 -3.10878 0.00012 0.00000 0.00759 0.00762 -3.10116 D31 1.12597 0.00076 0.00000 0.02237 0.02241 1.14838 D32 -3.04768 0.00022 0.00000 0.01367 0.01365 -3.03403 D33 -0.99924 -0.00041 0.00000 -0.00110 -0.00115 -1.00039 D34 -3.10878 0.00012 0.00000 0.00759 0.00762 -3.10116 D35 -0.99924 -0.00041 0.00000 -0.00110 -0.00115 -1.00039 D36 1.04919 -0.00105 0.00000 -0.01588 -0.01594 1.03325 D37 0.98357 -0.00129 0.00000 -0.03107 -0.03118 0.95239 D38 -1.12597 -0.00076 0.00000 -0.02237 -0.02241 -1.14838 D39 3.10878 -0.00012 0.00000 -0.00759 -0.00762 3.10116 D40 -1.12597 -0.00076 0.00000 -0.02237 -0.02241 -1.14838 D41 3.04768 -0.00022 0.00000 -0.01367 -0.01365 3.03403 D42 0.99924 0.00041 0.00000 0.00110 0.00115 1.00039 D43 3.10878 -0.00012 0.00000 -0.00759 -0.00762 3.10116 D44 0.99924 0.00041 0.00000 0.00110 0.00115 1.00039 D45 -1.04919 0.00105 0.00000 0.01588 0.01594 -1.03325 D46 -0.98357 0.00129 0.00000 0.03107 0.03118 -0.95239 D47 -3.10878 0.00012 0.00000 0.00759 0.00762 -3.10116 D48 1.12597 0.00076 0.00000 0.02237 0.02241 1.14838 D49 1.12597 0.00076 0.00000 0.02237 0.02241 1.14838 D50 -0.99924 -0.00041 0.00000 -0.00110 -0.00115 -1.00039 D51 -3.04768 0.00022 0.00000 0.01367 0.01365 -3.03403 D52 -3.10878 0.00012 0.00000 0.00759 0.00762 -3.10116 D53 1.04919 -0.00105 0.00000 -0.01588 -0.01594 1.03325 D54 -0.99924 -0.00041 0.00000 -0.00110 -0.00115 -1.00039 Item Value Threshold Converged? Maximum Force 0.011243 0.000450 NO RMS Force 0.003586 0.000300 NO Maximum Displacement 0.055203 0.001800 NO RMS Displacement 0.014469 0.001200 NO Predicted change in Energy=-2.544141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010008 0.005152 -0.000865 2 6 0 -0.001256 -0.011186 1.536408 3 6 0 1.431878 0.005152 2.092658 4 6 0 2.239515 1.189154 1.536408 5 6 0 2.230763 1.205492 -0.000865 6 6 0 0.797629 1.189154 -0.557114 7 1 0 0.813489 1.159548 -1.654894 8 1 0 0.295135 2.127200 -0.278915 9 1 0 2.768398 0.320248 -0.371154 10 1 0 2.777512 2.080429 -0.377431 11 1 0 1.800447 2.127200 1.906697 12 1 0 3.270811 1.159548 1.912974 13 1 0 1.934372 -0.932893 1.814458 14 1 0 1.416018 0.034759 3.190438 15 1 0 -0.538891 0.874059 1.906697 16 1 0 -0.548004 -0.886122 1.912974 17 1 0 0.429060 -0.932893 -0.371154 18 1 0 -1.041304 0.034759 -0.377431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537385 0.000000 3 C 2.542021 1.537385 0.000000 4 C 2.970762 2.542021 1.537385 0.000000 5 C 2.542021 2.970762 2.542021 1.537385 0.000000 6 C 1.537385 2.542021 2.970762 2.542021 1.537385 7 H 2.178667 3.495546 3.969784 3.495546 2.178667 8 H 2.161830 2.820628 3.379294 2.820628 2.161830 9 H 2.820628 3.379294 2.820628 2.161830 1.099920 10 H 3.495546 3.969784 3.495546 2.178667 1.098294 11 H 3.379294 2.820628 2.161830 1.099920 2.161830 12 H 3.969784 3.495546 2.178667 1.098294 2.178667 13 H 2.820628 2.161830 1.099920 2.161830 2.820628 14 H 3.495546 2.178667 1.098294 2.178667 3.495546 15 H 2.161830 1.099920 2.161830 2.820628 3.379294 16 H 2.178667 1.098294 2.178667 3.495546 3.969784 17 H 1.099920 2.161830 2.820628 3.379294 2.820628 18 H 1.098294 2.178667 3.495546 3.969784 3.495546 6 7 8 9 10 6 C 0.000000 7 H 1.098294 0.000000 8 H 1.099920 1.760216 0.000000 9 H 2.161830 2.484770 3.064411 0.000000 10 H 2.178667 2.517403 2.484770 1.760216 0.000000 11 H 2.820628 3.820389 2.653839 3.064411 2.484770 12 H 3.495546 4.332218 3.820389 2.484770 2.517403 13 H 3.379294 4.203700 4.053822 2.653839 3.820389 14 H 3.969784 5.010532 4.203700 3.820389 4.332218 15 H 2.820628 3.820389 2.653839 4.053822 4.203700 16 H 3.495546 4.332218 3.820389 4.203700 5.010532 17 H 2.161830 2.484770 3.064411 2.653839 3.820389 18 H 2.178667 2.517403 2.484770 3.820389 4.332218 11 12 13 14 15 11 H 0.000000 12 H 1.760216 0.000000 13 H 3.064411 2.484770 0.000000 14 H 2.484770 2.517403 1.760216 0.000000 15 H 2.653839 3.820389 3.064411 2.484770 0.000000 16 H 3.820389 4.332218 2.484770 2.517403 1.760216 17 H 4.053822 4.203700 2.653839 3.820389 3.064411 18 H 4.203700 5.010532 3.820389 4.332218 2.484770 16 17 18 16 H 0.000000 17 H 2.484770 0.000000 18 H 2.517403 1.760216 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 1.271011 0.733818 0.228908 2 6 0 1.271011 -0.733818 -0.228908 3 6 0 0.000000 -1.467637 0.228908 4 6 0 -1.271011 -0.733818 -0.228908 5 6 0 -1.271011 0.733818 0.228908 6 6 0 0.000000 1.467637 -0.228908 7 1 0 0.000000 2.501207 0.142549 8 1 0 0.000000 1.532195 -1.326932 9 1 0 -1.326920 0.766097 1.326932 10 1 0 -2.166109 1.250604 -0.142549 11 1 0 -1.326920 -0.766097 -1.326932 12 1 0 -2.166109 -1.250604 0.142549 13 1 0 0.000000 -1.532195 1.326932 14 1 0 0.000000 -2.501207 -0.142549 15 1 0 1.326920 -0.766097 -1.326932 16 1 0 2.166109 -1.250604 0.142549 17 1 0 1.326920 0.766097 1.326932 18 1 0 2.166109 1.250604 -0.142549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2793129 4.2793129 2.4401380 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 254.8850422417 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.53D-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-13362/200916/Gau-9018.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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.880445869 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 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 0.000324703 -0.000566903 -0.000201133 2 6 -0.000292032 0.000584404 0.000201133 3 6 0.000303680 -0.000566903 -0.000231657 4 6 -0.000324703 0.000566903 0.000201133 5 6 0.000292032 -0.000584404 -0.000201133 6 6 -0.000303680 0.000566903 0.000231657 7 1 0.000138276 -0.000258130 0.000431245 8 1 -0.000209168 0.000390471 -0.000042924 9 1 0.000305961 -0.000245038 -0.000210727 10 1 -0.000410807 -0.000151353 0.000282938 11 1 -0.000034469 0.000390471 0.000210727 12 1 -0.000353608 -0.000258130 -0.000282938 13 1 0.000209168 -0.000390471 0.000042924 14 1 -0.000138276 0.000258130 -0.000431245 15 1 -0.000305961 0.000245038 0.000210727 16 1 0.000410807 0.000151353 -0.000282938 17 1 0.000034469 -0.000390471 -0.000210727 18 1 0.000353608 0.000258130 0.000282938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584404 RMS 0.000322671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422088 RMS 0.000183152 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= -2.43D-03 DEPred=-2.54D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3126D-01 Trust test= 9.57D-01 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00477 0.00573 0.01828 0.01828 Eigenvalues --- 0.03557 0.03809 0.03809 0.04424 0.04773 Eigenvalues --- 0.04773 0.04811 0.05481 0.05481 0.05944 Eigenvalues --- 0.06050 0.07997 0.07997 0.08129 0.08129 Eigenvalues --- 0.08129 0.08139 0.08194 0.08194 0.12065 Eigenvalues --- 0.12095 0.12095 0.16099 0.16099 0.21874 Eigenvalues --- 0.27431 0.27733 0.27733 0.28917 0.28917 Eigenvalues --- 0.28926 0.30401 0.31905 0.31905 0.31905 Eigenvalues --- 0.31905 0.31905 0.31963 0.31963 0.31963 Eigenvalues --- 0.31963 0.31963 0.32740 RFO step: Lambda=-3.58859133D-05 EMin= 4.77445272D-03 Quartic linear search produced a step of -0.02120. Iteration 1 RMS(Cart)= 0.00223458 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 7.91D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90524 -0.00019 -0.00007 -0.00053 -0.00060 2.90463 R2 2.90524 -0.00019 -0.00007 -0.00053 -0.00060 2.90463 R3 2.07855 0.00042 0.00065 0.00035 0.00100 2.07955 R4 2.07547 -0.00042 0.00074 -0.00235 -0.00161 2.07386 R5 2.90524 -0.00019 -0.00007 -0.00053 -0.00060 2.90463 R6 2.07855 0.00042 0.00065 0.00035 0.00100 2.07955 R7 2.07547 -0.00042 0.00074 -0.00235 -0.00161 2.07386 R8 2.90524 -0.00019 -0.00007 -0.00053 -0.00060 2.90463 R9 2.07855 0.00042 0.00065 0.00035 0.00100 2.07955 R10 2.07547 -0.00042 0.00074 -0.00235 -0.00161 2.07386 R11 2.90524 -0.00019 -0.00007 -0.00053 -0.00060 2.90463 R12 2.07855 0.00042 0.00065 0.00035 0.00100 2.07955 R13 2.07547 -0.00042 0.00074 -0.00235 -0.00161 2.07386 R14 2.90524 -0.00019 -0.00007 -0.00053 -0.00060 2.90463 R15 2.07855 0.00042 0.00065 0.00035 0.00100 2.07955 R16 2.07547 -0.00042 0.00074 -0.00235 -0.00161 2.07386 R17 2.07547 -0.00042 0.00074 -0.00235 -0.00161 2.07386 R18 2.07855 0.00042 0.00065 0.00035 0.00100 2.07955 A1 1.94656 -0.00009 -0.00024 -0.00083 -0.00107 1.94549 A2 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A3 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A4 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A5 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A6 1.85709 0.00002 0.00025 0.00060 0.00086 1.85795 A7 1.94656 -0.00009 -0.00024 -0.00083 -0.00107 1.94549 A8 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A9 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A10 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A11 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A12 1.85709 0.00002 0.00025 0.00060 0.00086 1.85795 A13 1.94656 -0.00009 -0.00024 -0.00083 -0.00107 1.94549 A14 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A15 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A16 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A17 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A18 1.85709 0.00002 0.00025 0.00060 0.00086 1.85795 A19 1.94656 -0.00009 -0.00024 -0.00083 -0.00107 1.94549 A20 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A21 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A22 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A23 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A24 1.85709 0.00002 0.00025 0.00060 0.00086 1.85795 A25 1.94656 -0.00009 -0.00024 -0.00083 -0.00107 1.94549 A26 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A27 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A28 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A29 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A30 1.85709 0.00002 0.00025 0.00060 0.00086 1.85795 A31 1.94656 -0.00009 -0.00024 -0.00083 -0.00107 1.94549 A32 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A33 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A34 1.92674 -0.00008 -0.00017 -0.00217 -0.00235 1.92439 A35 1.90212 0.00012 0.00018 0.00239 0.00256 1.90468 A36 1.85709 0.00002 0.00025 0.00060 0.00086 1.85795 D1 -0.95239 -0.00026 -0.00066 -0.00237 -0.00303 -0.95542 D2 1.14838 -0.00009 -0.00048 0.00165 0.00118 1.14956 D3 -3.10116 -0.00004 -0.00016 0.00255 0.00238 -3.09878 D4 1.14838 -0.00009 -0.00048 0.00165 0.00118 1.14956 D5 -3.03403 0.00008 -0.00029 0.00568 0.00539 -3.02864 D6 -1.00039 0.00013 0.00002 0.00657 0.00659 -0.99380 D7 -3.10116 -0.00004 -0.00016 0.00255 0.00238 -3.09878 D8 -1.00039 0.00013 0.00002 0.00657 0.00659 -0.99380 D9 1.03325 0.00019 0.00034 0.00746 0.00779 1.04105 D10 0.95239 0.00026 0.00066 0.00237 0.00303 0.95542 D11 3.10116 0.00004 0.00016 -0.00255 -0.00238 3.09878 D12 -1.14838 0.00009 0.00048 -0.00165 -0.00118 -1.14956 D13 -1.14838 0.00009 0.00048 -0.00165 -0.00118 -1.14956 D14 1.00039 -0.00013 -0.00002 -0.00657 -0.00659 0.99380 D15 3.03403 -0.00008 0.00029 -0.00568 -0.00539 3.02864 D16 3.10116 0.00004 0.00016 -0.00255 -0.00238 3.09878 D17 -1.03325 -0.00019 -0.00034 -0.00746 -0.00779 -1.04105 D18 1.00039 -0.00013 -0.00002 -0.00657 -0.00659 0.99380 D19 0.95239 0.00026 0.00066 0.00237 0.00303 0.95542 D20 -1.14838 0.00009 0.00048 -0.00165 -0.00118 -1.14956 D21 3.10116 0.00004 0.00016 -0.00255 -0.00238 3.09878 D22 -1.14838 0.00009 0.00048 -0.00165 -0.00118 -1.14956 D23 3.03403 -0.00008 0.00029 -0.00568 -0.00539 3.02864 D24 1.00039 -0.00013 -0.00002 -0.00657 -0.00659 0.99380 D25 3.10116 0.00004 0.00016 -0.00255 -0.00238 3.09878 D26 1.00039 -0.00013 -0.00002 -0.00657 -0.00659 0.99380 D27 -1.03325 -0.00019 -0.00034 -0.00746 -0.00779 -1.04105 D28 -0.95239 -0.00026 -0.00066 -0.00237 -0.00303 -0.95542 D29 1.14838 -0.00009 -0.00048 0.00165 0.00118 1.14956 D30 -3.10116 -0.00004 -0.00016 0.00255 0.00238 -3.09878 D31 1.14838 -0.00009 -0.00048 0.00165 0.00118 1.14956 D32 -3.03403 0.00008 -0.00029 0.00568 0.00539 -3.02864 D33 -1.00039 0.00013 0.00002 0.00657 0.00659 -0.99380 D34 -3.10116 -0.00004 -0.00016 0.00255 0.00238 -3.09878 D35 -1.00039 0.00013 0.00002 0.00657 0.00659 -0.99380 D36 1.03325 0.00019 0.00034 0.00746 0.00779 1.04105 D37 0.95239 0.00026 0.00066 0.00237 0.00303 0.95542 D38 -1.14838 0.00009 0.00048 -0.00165 -0.00118 -1.14956 D39 3.10116 0.00004 0.00016 -0.00255 -0.00238 3.09878 D40 -1.14838 0.00009 0.00048 -0.00165 -0.00118 -1.14956 D41 3.03403 -0.00008 0.00029 -0.00568 -0.00539 3.02864 D42 1.00039 -0.00013 -0.00002 -0.00657 -0.00659 0.99380 D43 3.10116 0.00004 0.00016 -0.00255 -0.00238 3.09878 D44 1.00039 -0.00013 -0.00002 -0.00657 -0.00659 0.99380 D45 -1.03325 -0.00019 -0.00034 -0.00746 -0.00779 -1.04105 D46 -0.95239 -0.00026 -0.00066 -0.00237 -0.00303 -0.95542 D47 -3.10116 -0.00004 -0.00016 0.00255 0.00238 -3.09878 D48 1.14838 -0.00009 -0.00048 0.00165 0.00118 1.14956 D49 1.14838 -0.00009 -0.00048 0.00165 0.00118 1.14956 D50 -1.00039 0.00013 0.00002 0.00657 0.00659 -0.99380 D51 -3.03403 0.00008 -0.00029 0.00568 0.00539 -3.02864 D52 -3.10116 -0.00004 -0.00016 0.00255 0.00238 -3.09878 D53 1.03325 0.00019 0.00034 0.00746 0.00779 1.04105 D54 -1.00039 0.00013 0.00002 0.00657 0.00659 -0.99380 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.006320 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-1.919991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008946 0.004706 -0.000716 2 6 0 -0.001039 -0.010055 1.536259 3 6 0 1.432117 0.004706 2.091612 4 6 0 2.238453 1.189601 1.536259 5 6 0 2.230546 1.204361 -0.000716 6 6 0 0.797390 1.189601 -0.556069 7 1 0 0.815179 1.156393 -1.652862 8 1 0 0.294278 2.128801 -0.280814 9 1 0 2.770545 0.320582 -0.372632 10 1 0 2.774167 2.081098 -0.375127 11 1 0 1.801915 2.128801 1.908176 12 1 0 3.269515 1.156393 1.910671 13 1 0 1.935230 -0.934495 1.816357 14 1 0 1.414328 0.037914 3.188406 15 1 0 -0.541038 0.873724 1.908176 16 1 0 -0.544660 -0.886791 1.910671 17 1 0 0.427593 -0.934495 -0.372632 18 1 0 -1.040008 0.037914 -0.375127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537066 0.000000 3 C 2.540571 1.537066 0.000000 4 C 2.969355 2.540571 1.537066 0.000000 5 C 2.540571 2.969355 2.540571 1.537066 0.000000 6 C 1.537066 2.540571 2.969355 2.540571 1.537066 7 H 2.176041 3.492464 3.965865 3.492464 2.176041 8 H 2.163835 2.821997 3.381548 2.821997 2.163835 9 H 2.821997 3.381548 2.821997 2.163835 1.100448 10 H 3.492464 3.965865 3.492464 2.176041 1.097440 11 H 3.381548 2.821997 2.163835 1.100448 2.163835 12 H 3.965865 3.492464 2.176041 1.097440 2.176041 13 H 2.821997 2.163835 1.100448 2.163835 2.821997 14 H 3.492464 2.176041 1.097440 2.176041 3.492464 15 H 2.163835 1.100448 2.163835 2.821997 3.381548 16 H 2.176041 1.097440 2.176041 3.492464 3.965865 17 H 1.100448 2.163835 2.821997 3.381548 2.821997 18 H 1.097440 2.176041 3.492464 3.965865 3.492464 6 7 8 9 10 6 C 0.000000 7 H 1.097440 0.000000 8 H 1.100448 1.760521 0.000000 9 H 2.163835 2.482141 3.067570 0.000000 10 H 2.176041 2.515019 2.482141 1.760521 0.000000 11 H 2.821997 3.821023 2.657940 3.067570 2.482141 12 H 3.492464 4.326954 3.821023 2.482141 2.515019 13 H 3.381548 4.202595 4.058895 2.657940 3.821023 14 H 3.965865 5.004783 4.202595 3.821023 4.326954 15 H 2.821997 3.821023 2.657940 4.058895 4.202595 16 H 3.492464 4.326954 3.821023 4.202595 5.004783 17 H 2.163835 2.482141 3.067570 2.657940 3.821023 18 H 2.176041 2.515019 2.482141 3.821023 4.326954 11 12 13 14 15 11 H 0.000000 12 H 1.760521 0.000000 13 H 3.067570 2.482141 0.000000 14 H 2.482141 2.515019 1.760521 0.000000 15 H 2.657940 3.821023 3.067570 2.482141 0.000000 16 H 3.821023 4.326954 2.482141 2.515019 1.760521 17 H 4.058895 4.202595 2.657940 3.821023 3.067570 18 H 4.202595 5.004783 3.821023 4.326954 2.482141 16 17 18 16 H 0.000000 17 H 2.482141 0.000000 18 H 2.515019 1.760521 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 1.270285 0.733400 0.229713 2 6 0 1.270285 -0.733400 -0.229713 3 6 0 0.000000 -1.466799 0.229713 4 6 0 -1.270285 -0.733400 -0.229713 5 6 0 -1.270285 0.733400 0.229713 6 6 0 0.000000 1.466799 -0.229713 7 1 0 0.000000 2.498168 0.145325 8 1 0 0.000000 1.534562 -1.328072 9 1 0 -1.328970 0.767281 1.328072 10 1 0 -2.163477 1.249084 -0.145325 11 1 0 -1.328970 -0.767281 -1.328072 12 1 0 -2.163477 -1.249084 0.145325 13 1 0 0.000000 -1.534562 1.328072 14 1 0 0.000000 -2.498168 -0.145325 15 1 0 1.328970 -0.767281 -1.328072 16 1 0 2.163477 -1.249084 0.145325 17 1 0 1.328970 0.767281 1.328072 18 1 0 2.163477 1.249084 -0.145325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2815875 4.2815875 2.4427907 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 254.9506297871 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.52D-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-13362/200916/Gau-9018.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(RB3LYP) = -235.880461573 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 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 -0.000060700 0.000072435 0.000018368 2 6 0.000026669 -0.000090665 -0.000018368 3 6 -0.000038802 0.000072435 0.000050163 4 6 0.000060700 -0.000072435 -0.000018368 5 6 -0.000026669 0.000090665 0.000018368 6 6 0.000038802 -0.000072435 -0.000050163 7 1 0.000005989 -0.000011179 -0.000188190 8 1 0.000022730 -0.000042432 0.000047132 9 1 -0.000055232 -0.000006402 0.000038040 10 1 0.000089293 0.000154341 -0.000061499 11 1 -0.000035931 -0.000042432 -0.000038040 12 1 0.000177959 -0.000011179 0.000061499 13 1 -0.000022730 0.000042432 -0.000047132 14 1 -0.000005989 0.000011179 0.000188190 15 1 0.000055232 0.000006402 -0.000038040 16 1 -0.000089293 -0.000154341 0.000061499 17 1 0.000035931 0.000042432 0.000038040 18 1 -0.000177959 0.000011179 -0.000061499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188190 RMS 0.000074075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188515 RMS 0.000057309 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= -1.57D-05 DEPred=-1.92D-05 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 8.4853D-01 1.1145D-01 Trust test= 8.18D-01 RLast= 3.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00478 0.00478 0.00539 0.01833 0.01833 Eigenvalues --- 0.03568 0.03834 0.03834 0.04653 0.04764 Eigenvalues --- 0.04764 0.04810 0.05474 0.05474 0.06039 Eigenvalues --- 0.06548 0.08004 0.08004 0.08117 0.08117 Eigenvalues --- 0.08117 0.08123 0.08165 0.08165 0.12054 Eigenvalues --- 0.12085 0.12085 0.16080 0.16080 0.21874 Eigenvalues --- 0.27419 0.27732 0.27732 0.28917 0.28917 Eigenvalues --- 0.29186 0.31692 0.31905 0.31905 0.31905 Eigenvalues --- 0.31905 0.31905 0.31963 0.31963 0.31963 Eigenvalues --- 0.31963 0.31963 0.34243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.49293498D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84702 0.15298 Iteration 1 RMS(Cart)= 0.00056168 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 2.65D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90463 0.00010 0.00009 0.00019 0.00028 2.90491 R2 2.90463 0.00010 0.00009 0.00019 0.00028 2.90491 R3 2.07955 -0.00003 -0.00015 0.00014 -0.00001 2.07953 R4 2.07386 0.00019 0.00025 0.00028 0.00053 2.07439 R5 2.90463 0.00010 0.00009 0.00019 0.00028 2.90491 R6 2.07955 -0.00003 -0.00015 0.00014 -0.00001 2.07953 R7 2.07386 0.00019 0.00025 0.00028 0.00053 2.07439 R8 2.90463 0.00010 0.00009 0.00019 0.00028 2.90491 R9 2.07955 -0.00003 -0.00015 0.00014 -0.00001 2.07953 R10 2.07386 0.00019 0.00025 0.00028 0.00053 2.07439 R11 2.90463 0.00010 0.00009 0.00019 0.00028 2.90491 R12 2.07955 -0.00003 -0.00015 0.00014 -0.00001 2.07953 R13 2.07386 0.00019 0.00025 0.00028 0.00053 2.07439 R14 2.90463 0.00010 0.00009 0.00019 0.00028 2.90491 R15 2.07955 -0.00003 -0.00015 0.00014 -0.00001 2.07953 R16 2.07386 0.00019 0.00025 0.00028 0.00053 2.07439 R17 2.07386 0.00019 0.00025 0.00028 0.00053 2.07439 R18 2.07955 -0.00003 -0.00015 0.00014 -0.00001 2.07953 A1 1.94549 0.00002 0.00016 0.00031 0.00047 1.94596 A2 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A3 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A4 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A5 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A6 1.85795 0.00002 -0.00013 0.00034 0.00021 1.85816 A7 1.94549 0.00002 0.00016 0.00031 0.00047 1.94596 A8 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A9 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A10 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A11 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A12 1.85795 0.00002 -0.00013 0.00034 0.00021 1.85816 A13 1.94549 0.00002 0.00016 0.00031 0.00047 1.94596 A14 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A15 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A16 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A17 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A18 1.85795 0.00002 -0.00013 0.00034 0.00021 1.85816 A19 1.94549 0.00002 0.00016 0.00031 0.00047 1.94596 A20 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A21 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A22 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A23 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A24 1.85795 0.00002 -0.00013 0.00034 0.00021 1.85816 A25 1.94549 0.00002 0.00016 0.00031 0.00047 1.94596 A26 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A27 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A28 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A29 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A30 1.85795 0.00002 -0.00013 0.00034 0.00021 1.85816 A31 1.94549 0.00002 0.00016 0.00031 0.00047 1.94596 A32 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A33 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A34 1.92439 0.00001 0.00036 -0.00027 0.00009 1.92448 A35 1.90468 -0.00003 -0.00039 -0.00005 -0.00044 1.90423 A36 1.85795 0.00002 -0.00013 0.00034 0.00021 1.85816 D1 -0.95542 0.00007 0.00046 0.00087 0.00133 -0.95409 D2 1.14956 0.00002 -0.00018 0.00096 0.00078 1.15034 D3 -3.09878 0.00003 -0.00036 0.00120 0.00083 -3.09795 D4 1.14956 0.00002 -0.00018 0.00096 0.00078 1.15034 D5 -3.02864 -0.00003 -0.00082 0.00106 0.00023 -3.02841 D6 -0.99380 -0.00002 -0.00101 0.00129 0.00028 -0.99351 D7 -3.09878 0.00003 -0.00036 0.00120 0.00083 -3.09795 D8 -0.99380 -0.00002 -0.00101 0.00129 0.00028 -0.99351 D9 1.04105 -0.00001 -0.00119 0.00152 0.00033 1.04138 D10 0.95542 -0.00007 -0.00046 -0.00087 -0.00133 0.95409 D11 3.09878 -0.00003 0.00036 -0.00120 -0.00083 3.09795 D12 -1.14956 -0.00002 0.00018 -0.00096 -0.00078 -1.15034 D13 -1.14956 -0.00002 0.00018 -0.00096 -0.00078 -1.15034 D14 0.99380 0.00002 0.00101 -0.00129 -0.00028 0.99351 D15 3.02864 0.00003 0.00082 -0.00106 -0.00023 3.02841 D16 3.09878 -0.00003 0.00036 -0.00120 -0.00083 3.09795 D17 -1.04105 0.00001 0.00119 -0.00152 -0.00033 -1.04138 D18 0.99380 0.00002 0.00101 -0.00129 -0.00028 0.99351 D19 0.95542 -0.00007 -0.00046 -0.00087 -0.00133 0.95409 D20 -1.14956 -0.00002 0.00018 -0.00096 -0.00078 -1.15034 D21 3.09878 -0.00003 0.00036 -0.00120 -0.00083 3.09795 D22 -1.14956 -0.00002 0.00018 -0.00096 -0.00078 -1.15034 D23 3.02864 0.00003 0.00082 -0.00106 -0.00023 3.02841 D24 0.99380 0.00002 0.00101 -0.00129 -0.00028 0.99351 D25 3.09878 -0.00003 0.00036 -0.00120 -0.00083 3.09795 D26 0.99380 0.00002 0.00101 -0.00129 -0.00028 0.99351 D27 -1.04105 0.00001 0.00119 -0.00152 -0.00033 -1.04138 D28 -0.95542 0.00007 0.00046 0.00087 0.00133 -0.95409 D29 1.14956 0.00002 -0.00018 0.00096 0.00078 1.15034 D30 -3.09878 0.00003 -0.00036 0.00120 0.00083 -3.09795 D31 1.14956 0.00002 -0.00018 0.00096 0.00078 1.15034 D32 -3.02864 -0.00003 -0.00082 0.00106 0.00023 -3.02841 D33 -0.99380 -0.00002 -0.00101 0.00129 0.00028 -0.99351 D34 -3.09878 0.00003 -0.00036 0.00120 0.00083 -3.09795 D35 -0.99380 -0.00002 -0.00101 0.00129 0.00028 -0.99351 D36 1.04105 -0.00001 -0.00119 0.00152 0.00033 1.04138 D37 0.95542 -0.00007 -0.00046 -0.00087 -0.00133 0.95409 D38 -1.14956 -0.00002 0.00018 -0.00096 -0.00078 -1.15034 D39 3.09878 -0.00003 0.00036 -0.00120 -0.00083 3.09795 D40 -1.14956 -0.00002 0.00018 -0.00096 -0.00078 -1.15034 D41 3.02864 0.00003 0.00082 -0.00106 -0.00023 3.02841 D42 0.99380 0.00002 0.00101 -0.00129 -0.00028 0.99351 D43 3.09878 -0.00003 0.00036 -0.00120 -0.00083 3.09795 D44 0.99380 0.00002 0.00101 -0.00129 -0.00028 0.99351 D45 -1.04105 0.00001 0.00119 -0.00152 -0.00033 -1.04138 D46 -0.95542 0.00007 0.00046 0.00087 0.00133 -0.95409 D47 -3.09878 0.00003 -0.00036 0.00120 0.00083 -3.09795 D48 1.14956 0.00002 -0.00018 0.00096 0.00078 1.15034 D49 1.14956 0.00002 -0.00018 0.00096 0.00078 1.15034 D50 -0.99380 -0.00002 -0.00101 0.00129 0.00028 -0.99351 D51 -3.02864 -0.00003 -0.00082 0.00106 0.00023 -3.02841 D52 -3.09878 0.00003 -0.00036 0.00120 0.00083 -3.09795 D53 1.04105 -0.00001 -0.00119 0.00152 0.00033 1.04138 D54 -0.99380 -0.00002 -0.00101 0.00129 0.00028 -0.99351 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-9.475678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009418 0.004899 -0.000785 2 6 0 -0.001140 -0.010555 1.536328 3 6 0 1.432013 0.004899 2.092078 4 6 0 2.238926 1.189407 1.536328 5 6 0 2.230647 1.204862 -0.000785 6 6 0 0.797494 1.189407 -0.556535 7 1 0 0.815469 1.155852 -1.653594 8 1 0 0.294367 2.128634 -0.281428 9 1 0 2.770742 0.321179 -0.372768 10 1 0 2.774153 2.082052 -0.375118 11 1 0 1.802521 2.128634 1.908311 12 1 0 3.270302 1.155852 1.910661 13 1 0 1.935140 -0.934328 1.816971 14 1 0 1.414038 0.038454 3.189137 15 1 0 -0.541235 0.873127 1.908311 16 1 0 -0.544646 -0.887746 1.910661 17 1 0 0.426987 -0.934328 -0.372768 18 1 0 -1.040794 0.038454 -0.375118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537213 0.000000 3 C 2.541221 1.537213 0.000000 4 C 2.969988 2.541221 1.537213 0.000000 5 C 2.541221 2.969988 2.541221 1.537213 0.000000 6 C 1.537213 2.541221 2.969988 2.541221 1.537213 7 H 2.176444 3.493273 3.966722 3.493273 2.176444 8 H 2.163631 2.822711 3.382015 2.822711 2.163631 9 H 2.822711 3.382015 2.822711 2.163631 1.100440 10 H 3.493273 3.966722 3.493273 2.176444 1.097719 11 H 3.382015 2.822711 2.163631 1.100440 2.163631 12 H 3.966722 3.493273 2.176444 1.097719 2.176444 13 H 2.822711 2.163631 1.100440 2.163631 2.822711 14 H 3.493273 2.176444 1.097719 2.176444 3.493273 15 H 2.163631 1.100440 2.163631 2.822711 3.382015 16 H 2.176444 1.097719 2.176444 3.493273 3.966722 17 H 1.100440 2.163631 2.822711 3.382015 2.822711 18 H 1.097719 2.176444 3.493273 3.966722 3.493273 6 7 8 9 10 6 C 0.000000 7 H 1.097719 0.000000 8 H 1.100440 1.760878 0.000000 9 H 2.163631 2.481992 3.067193 0.000000 10 H 2.176444 2.515709 2.481992 1.760878 0.000000 11 H 2.822711 3.822008 2.658851 3.067193 2.481992 12 H 3.493273 4.327830 3.822008 2.481992 2.515709 13 H 3.382015 4.203254 4.059206 2.658851 3.822008 14 H 3.966722 5.005887 4.203254 3.822008 4.327830 15 H 2.822711 3.822008 2.658851 4.059206 4.203254 16 H 3.493273 4.327830 3.822008 4.203254 5.005887 17 H 2.163631 2.481992 3.067193 2.658851 3.822008 18 H 2.176444 2.515709 2.481992 3.822008 4.327830 11 12 13 14 15 11 H 0.000000 12 H 1.760878 0.000000 13 H 3.067193 2.481992 0.000000 14 H 2.481992 2.515709 1.760878 0.000000 15 H 2.658851 3.822008 3.067193 2.481992 0.000000 16 H 3.822008 4.327830 2.481992 2.515709 1.760878 17 H 4.059206 4.203254 2.658851 3.822008 3.067193 18 H 4.203254 5.005887 3.822008 4.327830 2.481992 16 17 18 16 H 0.000000 17 H 2.481992 0.000000 18 H 2.515709 1.760878 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 1.270610 0.733587 0.229360 2 6 0 1.270610 -0.733587 -0.229360 3 6 0 0.000000 -1.467174 0.229360 4 6 0 -1.270610 -0.733587 -0.229360 5 6 0 -1.270610 0.733587 0.229360 6 6 0 0.000000 1.467174 -0.229360 7 1 0 0.000000 2.498674 0.146134 8 1 0 0.000000 1.535088 -1.327702 9 1 0 -1.329425 0.767544 1.327702 10 1 0 -2.163915 1.249337 -0.146134 11 1 0 -1.329425 -0.767544 -1.327702 12 1 0 -2.163915 -1.249337 0.146134 13 1 0 0.000000 -1.535088 1.327702 14 1 0 0.000000 -2.498674 -0.146134 15 1 0 1.329425 -0.767544 -1.327702 16 1 0 2.163915 -1.249337 0.146134 17 1 0 1.329425 0.767544 1.327702 18 1 0 2.163915 1.249337 -0.146134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2802828 4.2802828 2.4415596 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 254.9126407261 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.53D-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-13362/200916/Gau-9018.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(RB3LYP) = -235.880462531 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 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 -0.000004071 -0.000022104 -0.000014227 2 6 -0.000020657 0.000008857 0.000014227 3 6 0.000011841 -0.000022104 0.000008876 4 6 0.000004071 0.000022104 0.000014227 5 6 0.000020657 -0.000008857 -0.000014227 6 6 -0.000011841 0.000022104 -0.000008876 7 1 0.000003099 -0.000005786 0.000004577 8 1 0.000008495 -0.000015859 0.000001205 9 1 -0.000012148 0.000010371 0.000008367 10 1 -0.000006573 0.000000566 0.000004527 11 1 0.000001903 -0.000015859 -0.000008367 12 1 -0.000003171 -0.000005786 -0.000004527 13 1 -0.000008495 0.000015859 -0.000001205 14 1 -0.000003099 0.000005786 -0.000004577 15 1 0.000012148 -0.000010371 -0.000008367 16 1 0.000006573 -0.000000566 -0.000004527 17 1 -0.000001903 0.000015859 0.000008367 18 1 0.000003171 0.000005786 0.000004527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022104 RMS 0.000011039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017118 RMS 0.000004505 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= -9.58D-07 DEPred=-9.48D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00478 0.00478 0.00531 0.01833 0.01833 Eigenvalues --- 0.03566 0.03830 0.03830 0.04715 0.04766 Eigenvalues --- 0.04766 0.04810 0.05474 0.05474 0.06043 Eigenvalues --- 0.06338 0.08006 0.08006 0.08121 0.08121 Eigenvalues --- 0.08121 0.08128 0.08171 0.08171 0.12057 Eigenvalues --- 0.12088 0.12088 0.16088 0.16088 0.21875 Eigenvalues --- 0.27425 0.27733 0.27733 0.28917 0.28917 Eigenvalues --- 0.29071 0.31905 0.31905 0.31905 0.31905 Eigenvalues --- 0.31905 0.31963 0.31963 0.31963 0.31963 Eigenvalues --- 0.31963 0.32639 0.33648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02440 -0.02103 -0.00337 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.57D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90491 0.00000 0.00000 0.00001 0.00001 2.90492 R2 2.90491 0.00000 0.00000 0.00001 0.00001 2.90492 R3 2.07953 -0.00002 0.00000 -0.00006 -0.00005 2.07948 R4 2.07439 0.00000 0.00001 -0.00002 -0.00001 2.07437 R5 2.90491 0.00000 0.00000 0.00001 0.00001 2.90492 R6 2.07953 -0.00002 0.00000 -0.00006 -0.00005 2.07948 R7 2.07439 0.00000 0.00001 -0.00002 -0.00001 2.07437 R8 2.90491 0.00000 0.00000 0.00001 0.00001 2.90492 R9 2.07953 -0.00002 0.00000 -0.00006 -0.00005 2.07948 R10 2.07439 0.00000 0.00001 -0.00002 -0.00001 2.07437 R11 2.90491 0.00000 0.00000 0.00001 0.00001 2.90492 R12 2.07953 -0.00002 0.00000 -0.00006 -0.00005 2.07948 R13 2.07439 0.00000 0.00001 -0.00002 -0.00001 2.07437 R14 2.90491 0.00000 0.00000 0.00001 0.00001 2.90492 R15 2.07953 -0.00002 0.00000 -0.00006 -0.00005 2.07948 R16 2.07439 0.00000 0.00001 -0.00002 -0.00001 2.07437 R17 2.07439 0.00000 0.00001 -0.00002 -0.00001 2.07437 R18 2.07953 -0.00002 0.00000 -0.00006 -0.00005 2.07948 A1 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A2 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A3 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A4 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A5 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A6 1.85816 0.00000 0.00001 0.00006 0.00007 1.85823 A7 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A8 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A9 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A10 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A11 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A12 1.85816 0.00000 0.00001 0.00006 0.00007 1.85823 A13 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A14 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A15 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A16 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A17 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A18 1.85816 0.00000 0.00001 0.00006 0.00007 1.85823 A19 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A20 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A21 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A22 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A23 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A24 1.85816 0.00000 0.00001 0.00006 0.00007 1.85823 A25 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A26 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A27 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A28 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A29 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A30 1.85816 0.00000 0.00001 0.00006 0.00007 1.85823 A31 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A32 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A33 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A34 1.92448 0.00000 -0.00001 -0.00002 -0.00002 1.92445 A35 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A36 1.85816 0.00000 0.00001 0.00006 0.00007 1.85823 D1 -0.95409 0.00000 0.00002 0.00000 0.00003 -0.95406 D2 1.15034 0.00000 0.00002 -0.00002 0.00001 1.15035 D3 -3.09795 0.00000 0.00003 0.00004 0.00007 -3.09788 D4 1.15034 0.00000 0.00002 -0.00002 0.00001 1.15035 D5 -3.02841 0.00000 0.00002 -0.00003 -0.00001 -3.02842 D6 -0.99351 0.00000 0.00003 0.00002 0.00005 -0.99346 D7 -3.09795 0.00000 0.00003 0.00004 0.00007 -3.09788 D8 -0.99351 0.00000 0.00003 0.00002 0.00005 -0.99346 D9 1.04138 0.00000 0.00003 0.00008 0.00011 1.04149 D10 0.95409 0.00000 -0.00002 0.00000 -0.00003 0.95406 D11 3.09795 0.00000 -0.00003 -0.00004 -0.00007 3.09788 D12 -1.15034 0.00000 -0.00002 0.00002 -0.00001 -1.15035 D13 -1.15034 0.00000 -0.00002 0.00002 -0.00001 -1.15035 D14 0.99351 0.00000 -0.00003 -0.00002 -0.00005 0.99346 D15 3.02841 0.00000 -0.00002 0.00003 0.00001 3.02842 D16 3.09795 0.00000 -0.00003 -0.00004 -0.00007 3.09788 D17 -1.04138 0.00000 -0.00003 -0.00008 -0.00011 -1.04149 D18 0.99351 0.00000 -0.00003 -0.00002 -0.00005 0.99346 D19 0.95409 0.00000 -0.00002 0.00000 -0.00003 0.95406 D20 -1.15034 0.00000 -0.00002 0.00002 -0.00001 -1.15035 D21 3.09795 0.00000 -0.00003 -0.00004 -0.00007 3.09788 D22 -1.15034 0.00000 -0.00002 0.00002 -0.00001 -1.15035 D23 3.02841 0.00000 -0.00002 0.00003 0.00001 3.02842 D24 0.99351 0.00000 -0.00003 -0.00002 -0.00005 0.99346 D25 3.09795 0.00000 -0.00003 -0.00004 -0.00007 3.09788 D26 0.99351 0.00000 -0.00003 -0.00002 -0.00005 0.99346 D27 -1.04138 0.00000 -0.00003 -0.00008 -0.00011 -1.04149 D28 -0.95409 0.00000 0.00002 0.00000 0.00003 -0.95406 D29 1.15034 0.00000 0.00002 -0.00002 0.00001 1.15035 D30 -3.09795 0.00000 0.00003 0.00004 0.00007 -3.09788 D31 1.15034 0.00000 0.00002 -0.00002 0.00001 1.15035 D32 -3.02841 0.00000 0.00002 -0.00003 -0.00001 -3.02842 D33 -0.99351 0.00000 0.00003 0.00002 0.00005 -0.99346 D34 -3.09795 0.00000 0.00003 0.00004 0.00007 -3.09788 D35 -0.99351 0.00000 0.00003 0.00002 0.00005 -0.99346 D36 1.04138 0.00000 0.00003 0.00008 0.00011 1.04149 D37 0.95409 0.00000 -0.00002 0.00000 -0.00003 0.95406 D38 -1.15034 0.00000 -0.00002 0.00002 -0.00001 -1.15035 D39 3.09795 0.00000 -0.00003 -0.00004 -0.00007 3.09788 D40 -1.15034 0.00000 -0.00002 0.00002 -0.00001 -1.15035 D41 3.02841 0.00000 -0.00002 0.00003 0.00001 3.02842 D42 0.99351 0.00000 -0.00003 -0.00002 -0.00005 0.99346 D43 3.09795 0.00000 -0.00003 -0.00004 -0.00007 3.09788 D44 0.99351 0.00000 -0.00003 -0.00002 -0.00005 0.99346 D45 -1.04138 0.00000 -0.00003 -0.00008 -0.00011 -1.04149 D46 -0.95409 0.00000 0.00002 0.00000 0.00003 -0.95406 D47 -3.09795 0.00000 0.00003 0.00004 0.00007 -3.09788 D48 1.15034 0.00000 0.00002 -0.00002 0.00001 1.15035 D49 1.15034 0.00000 0.00002 -0.00002 0.00001 1.15035 D50 -0.99351 0.00000 0.00003 0.00002 0.00005 -0.99346 D51 -3.02841 0.00000 0.00002 -0.00003 -0.00001 -3.02842 D52 -3.09795 0.00000 0.00003 0.00004 0.00007 -3.09788 D53 1.04138 0.00000 0.00003 0.00008 0.00011 1.04149 D54 -0.99351 0.00000 0.00003 0.00002 0.00005 -0.99346 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.909544D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,17) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1004 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1004 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1004 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1004 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0977 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0977 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4954 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.1045 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.2645 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.1045 -DE/DX = 0.0 ! ! A5 A(6,1,18) 110.2645 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4646 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4954 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.1045 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.2645 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.1045 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.2645 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.4646 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4954 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.1045 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2645 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1045 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.2645 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.4646 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4954 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.1045 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.2645 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.1045 -DE/DX = 0.0 ! ! A23 A(5,4,12) 110.2645 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.4646 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4954 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1045 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.2645 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1045 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.2645 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.4646 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4954 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2645 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1045 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.2645 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1045 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4646 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.6654 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.9098 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -177.4994 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 65.9098 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.515 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -56.9242 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.4994 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.9242 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 59.6666 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.6654 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.4994 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.9098 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.9098 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 56.9242 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 173.515 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 177.4994 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -59.6666 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 56.9242 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.6654 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -65.9098 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.4994 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.9098 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 173.515 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.9242 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.4994 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 56.9242 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -59.6666 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.6654 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 65.9098 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -177.4994 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.9098 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -173.515 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -56.9242 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -177.4994 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -56.9242 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 59.6666 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.6654 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -65.9098 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 177.4994 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -65.9098 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 173.515 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 56.9242 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 177.4994 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 56.9242 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -59.6666 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6654 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.4994 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 65.9098 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.9098 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -56.9242 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.515 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -177.4994 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.6666 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -56.9242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009418 0.004899 -0.000785 2 6 0 -0.001140 -0.010555 1.536328 3 6 0 1.432013 0.004899 2.092078 4 6 0 2.238926 1.189407 1.536328 5 6 0 2.230647 1.204862 -0.000785 6 6 0 0.797494 1.189407 -0.556535 7 1 0 0.815469 1.155852 -1.653594 8 1 0 0.294367 2.128634 -0.281428 9 1 0 2.770742 0.321179 -0.372768 10 1 0 2.774153 2.082052 -0.375118 11 1 0 1.802521 2.128634 1.908311 12 1 0 3.270302 1.155852 1.910661 13 1 0 1.935140 -0.934328 1.816971 14 1 0 1.414038 0.038454 3.189137 15 1 0 -0.541235 0.873127 1.908311 16 1 0 -0.544646 -0.887746 1.910661 17 1 0 0.426987 -0.934328 -0.372768 18 1 0 -1.040794 0.038454 -0.375118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537213 0.000000 3 C 2.541221 1.537213 0.000000 4 C 2.969988 2.541221 1.537213 0.000000 5 C 2.541221 2.969988 2.541221 1.537213 0.000000 6 C 1.537213 2.541221 2.969988 2.541221 1.537213 7 H 2.176444 3.493273 3.966722 3.493273 2.176444 8 H 2.163631 2.822711 3.382015 2.822711 2.163631 9 H 2.822711 3.382015 2.822711 2.163631 1.100440 10 H 3.493273 3.966722 3.493273 2.176444 1.097719 11 H 3.382015 2.822711 2.163631 1.100440 2.163631 12 H 3.966722 3.493273 2.176444 1.097719 2.176444 13 H 2.822711 2.163631 1.100440 2.163631 2.822711 14 H 3.493273 2.176444 1.097719 2.176444 3.493273 15 H 2.163631 1.100440 2.163631 2.822711 3.382015 16 H 2.176444 1.097719 2.176444 3.493273 3.966722 17 H 1.100440 2.163631 2.822711 3.382015 2.822711 18 H 1.097719 2.176444 3.493273 3.966722 3.493273 6 7 8 9 10 6 C 0.000000 7 H 1.097719 0.000000 8 H 1.100440 1.760878 0.000000 9 H 2.163631 2.481992 3.067193 0.000000 10 H 2.176444 2.515709 2.481992 1.760878 0.000000 11 H 2.822711 3.822008 2.658851 3.067193 2.481992 12 H 3.493273 4.327830 3.822008 2.481992 2.515709 13 H 3.382015 4.203254 4.059206 2.658851 3.822008 14 H 3.966722 5.005887 4.203254 3.822008 4.327830 15 H 2.822711 3.822008 2.658851 4.059206 4.203254 16 H 3.493273 4.327830 3.822008 4.203254 5.005887 17 H 2.163631 2.481992 3.067193 2.658851 3.822008 18 H 2.176444 2.515709 2.481992 3.822008 4.327830 11 12 13 14 15 11 H 0.000000 12 H 1.760878 0.000000 13 H 3.067193 2.481992 0.000000 14 H 2.481992 2.515709 1.760878 0.000000 15 H 2.658851 3.822008 3.067193 2.481992 0.000000 16 H 3.822008 4.327830 2.481992 2.515709 1.760878 17 H 4.059206 4.203254 2.658851 3.822008 3.067193 18 H 4.203254 5.005887 3.822008 4.327830 2.481992 16 17 18 16 H 0.000000 17 H 2.481992 0.000000 18 H 2.515709 1.760878 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 1.270610 0.733587 0.229360 2 6 0 1.270610 -0.733587 -0.229360 3 6 0 0.000000 -1.467174 0.229360 4 6 0 -1.270610 -0.733587 -0.229360 5 6 0 -1.270610 0.733587 0.229360 6 6 0 0.000000 1.467174 -0.229360 7 1 0 0.000000 2.498674 0.146134 8 1 0 0.000000 1.535088 -1.327702 9 1 0 -1.329425 0.767544 1.327702 10 1 0 -2.163915 1.249337 -0.146134 11 1 0 -1.329425 -0.767544 -1.327702 12 1 0 -2.163915 -1.249337 0.146134 13 1 0 0.000000 -1.535088 1.327702 14 1 0 0.000000 -2.498674 -0.146134 15 1 0 1.329425 -0.767544 -1.327702 16 1 0 2.163915 -1.249337 0.146134 17 1 0 1.329425 0.767544 1.327702 18 1 0 2.163915 1.249337 -0.146134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2802828 4.2802828 2.4415596 ********************************************************************** 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) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1U) (A1G) (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 -- -10.17361 -10.17352 -10.17352 -10.17331 -10.17331 Alpha occ. eigenvalues -- -10.17320 -0.81940 -0.73137 -0.73137 -0.59912 Alpha occ. eigenvalues -- -0.59912 -0.54295 -0.47080 -0.43495 -0.42796 Alpha occ. eigenvalues -- -0.42796 -0.37059 -0.37059 -0.36318 -0.33483 Alpha occ. eigenvalues -- -0.33483 -0.30981 -0.29195 -0.29195 Alpha virt. eigenvalues -- 0.08775 0.11314 0.13624 0.13624 0.16523 Alpha virt. eigenvalues -- 0.17407 0.17407 0.17451 0.18674 0.18674 Alpha virt. eigenvalues -- 0.18856 0.18856 0.24118 0.24118 0.25481 Alpha virt. eigenvalues -- 0.27947 0.27947 0.29342 0.52129 0.52270 Alpha virt. eigenvalues -- 0.54553 0.54766 0.54766 0.58922 0.58922 Alpha virt. eigenvalues -- 0.64305 0.64305 0.67290 0.72406 0.72406 Alpha virt. eigenvalues -- 0.75037 0.75562 0.83331 0.83331 0.86477 Alpha virt. eigenvalues -- 0.86477 0.86613 0.89162 0.90606 0.90606 Alpha virt. eigenvalues -- 0.92984 0.92984 0.96638 0.97770 0.97770 Alpha virt. eigenvalues -- 1.00619 1.02054 1.16687 1.16687 1.37300 Alpha virt. eigenvalues -- 1.37300 1.40234 1.40234 1.54858 1.57855 Alpha virt. eigenvalues -- 1.69590 1.69590 1.73296 1.73686 1.88892 Alpha virt. eigenvalues -- 1.88892 1.90976 1.90976 1.98751 1.98751 Alpha virt. eigenvalues -- 2.01734 2.03033 2.08718 2.14393 2.14393 Alpha virt. eigenvalues -- 2.27581 2.27581 2.36024 2.36024 2.38849 Alpha virt. eigenvalues -- 2.39152 2.39152 2.39760 2.60869 2.60869 Alpha virt. eigenvalues -- 2.67312 2.70208 2.70208 2.77943 4.12699 Alpha virt. eigenvalues -- 4.25614 4.25614 4.54881 4.55064 4.55064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991284 0.385755 -0.042699 -0.013698 -0.042699 0.385755 2 C 0.385755 4.991284 0.385755 -0.042699 -0.013698 -0.042699 3 C -0.042699 0.385755 4.991284 0.385755 -0.042699 -0.013698 4 C -0.013698 -0.042699 0.385755 4.991284 0.385755 -0.042699 5 C -0.042699 -0.013698 -0.042699 0.385755 4.991284 0.385755 6 C 0.385755 -0.042699 -0.013698 -0.042699 0.385755 4.991284 7 H -0.033093 0.004753 0.000111 0.004753 -0.033093 0.368920 8 H -0.041308 -0.004863 -0.000766 -0.004863 -0.041308 0.371280 9 H -0.004863 -0.000766 -0.004863 -0.041308 0.371280 -0.041308 10 H 0.004753 0.000111 0.004753 -0.033093 0.368920 -0.033093 11 H -0.000766 -0.004863 -0.041308 0.371280 -0.041308 -0.004863 12 H 0.000111 0.004753 -0.033093 0.368920 -0.033093 0.004753 13 H -0.004863 -0.041308 0.371280 -0.041308 -0.004863 -0.000766 14 H 0.004753 -0.033093 0.368920 -0.033093 0.004753 0.000111 15 H -0.041308 0.371280 -0.041308 -0.004863 -0.000766 -0.004863 16 H -0.033093 0.368920 -0.033093 0.004753 0.000111 0.004753 17 H 0.371280 -0.041308 -0.004863 -0.000766 -0.004863 -0.041308 18 H 0.368920 -0.033093 0.004753 0.000111 0.004753 -0.033093 7 8 9 10 11 12 1 C -0.033093 -0.041308 -0.004863 0.004753 -0.000766 0.000111 2 C 0.004753 -0.004863 -0.000766 0.000111 -0.004863 0.004753 3 C 0.000111 -0.000766 -0.004863 0.004753 -0.041308 -0.033093 4 C 0.004753 -0.004863 -0.041308 -0.033093 0.371280 0.368920 5 C -0.033093 -0.041308 0.371280 0.368920 -0.041308 -0.033093 6 C 0.368920 0.371280 -0.041308 -0.033093 -0.004863 0.004753 7 H 0.610952 -0.037637 -0.004346 -0.002337 -0.000052 -0.000162 8 H -0.037637 0.619487 0.006134 -0.004346 0.005144 -0.000052 9 H -0.004346 0.006134 0.619487 -0.037637 0.006134 -0.004346 10 H -0.002337 -0.004346 -0.037637 0.610952 -0.004346 -0.002337 11 H -0.000052 0.005144 0.006134 -0.004346 0.619487 -0.037637 12 H -0.000162 -0.000052 -0.004346 -0.002337 -0.037637 0.610952 13 H -0.000033 0.000177 0.005144 -0.000052 0.006134 -0.004346 14 H 0.000012 -0.000033 -0.000052 -0.000162 -0.004346 -0.002337 15 H -0.000052 0.005144 0.000177 -0.000033 0.005144 -0.000052 16 H -0.000162 -0.000052 -0.000033 0.000012 -0.000052 -0.000162 17 H -0.004346 0.006134 0.005144 -0.000052 0.000177 -0.000033 18 H -0.002337 -0.004346 -0.000052 -0.000162 -0.000033 0.000012 13 14 15 16 17 18 1 C -0.004863 0.004753 -0.041308 -0.033093 0.371280 0.368920 2 C -0.041308 -0.033093 0.371280 0.368920 -0.041308 -0.033093 3 C 0.371280 0.368920 -0.041308 -0.033093 -0.004863 0.004753 4 C -0.041308 -0.033093 -0.004863 0.004753 -0.000766 0.000111 5 C -0.004863 0.004753 -0.000766 0.000111 -0.004863 0.004753 6 C -0.000766 0.000111 -0.004863 0.004753 -0.041308 -0.033093 7 H -0.000033 0.000012 -0.000052 -0.000162 -0.004346 -0.002337 8 H 0.000177 -0.000033 0.005144 -0.000052 0.006134 -0.004346 9 H 0.005144 -0.000052 0.000177 -0.000033 0.005144 -0.000052 10 H -0.000052 -0.000162 -0.000033 0.000012 -0.000052 -0.000162 11 H 0.006134 -0.004346 0.005144 -0.000052 0.000177 -0.000033 12 H -0.004346 -0.002337 -0.000052 -0.000162 -0.000033 0.000012 13 H 0.619487 -0.037637 0.006134 -0.004346 0.005144 -0.000052 14 H -0.037637 0.610952 -0.004346 -0.002337 -0.000052 -0.000162 15 H 0.006134 -0.004346 0.619487 -0.037637 0.006134 -0.004346 16 H -0.004346 -0.002337 -0.037637 0.610952 -0.004346 -0.002337 17 H 0.005144 -0.000052 0.006134 -0.004346 0.619487 -0.037637 18 H -0.000052 -0.000162 -0.004346 -0.002337 -0.037637 0.610952 Mulliken charges: 1 1 C -0.254223 2 C -0.254223 3 C -0.254223 4 C -0.254223 5 C -0.254223 6 C -0.254223 7 H 0.128149 8 H 0.126074 9 H 0.126074 10 H 0.128149 11 H 0.126074 12 H 0.128149 13 H 0.126074 14 H 0.128149 15 H 0.126074 16 H 0.128149 17 H 0.126074 18 H 0.128149 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): = 594.8785 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= -40.0437 YY= -40.0437 ZZ= -39.4711 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1908 YY= -0.1908 ZZ= 0.3817 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= -357.9146 YYYY= -357.9146 ZZZZ= -97.7065 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.3410 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.3049 XXZZ= -77.5634 YYZZ= -77.5634 XXYZ= -2.3410 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.549126407261D+02 E-N=-1.054491885136D+03 KE= 2.334665826150D+02 Symmetry AG KE= 7.740378351839D+01 Symmetry BG KE= 3.912160427162D+01 Symmetry AU KE= 4.174192566464D+01 Symmetry BU KE= 7.519926916039D+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=1.53721331 B2=1.53721331 B3=1.53721331 B4=1.53721331 B5=1.53721331 B6=1.09771899 B7=1.10044018 B8=1.10044018 B9=1.09771899 B10=1.10044018 B11=1.09771899 B12=1.10044018 B13=1.09771899 B14=1.10044018 B15=1.09771899 B16=1.10044018 B17=1.09771899 A1=111.49544495 A2=111.49544495 A3=111.49544495 A4=111.49544495 A5=110.26450582 A6=109.10453248 A7=109.10453248 A8=110.26450582 A9=109.10453248 A10=110.26450582 A11=109.10453248 A12=110.26450582 A13=109.10453248 A14=110.26450582 A15=109.10453248 A16=110.26450582 D1=54.665375 D2=-54.665375 D3=-54.665375 D4=177.49937909 D5=-65.90980424 D6=65.90980424 D7=-177.49937909 D8=65.90980424 D9=-177.49937909 D10=-65.90980424 D11=177.49937909 D12=65.90980424 D13=-177.49937909 D14=65.90980424 D15=-177.49937909 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H12\SBLOCK\22-Jan-2018\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Cyclohexane\\0,1\C,-0.00 94184811,0.0048992899,-0.0007850256\C,-0.0011398064,-0.0105551724,1.53 63282992\C,1.432013262,0.0048992898,2.0920784157\C,2.2389256301,1.1894 071996,1.5363282993\C,2.2306469554,1.2048616618,-0.0007850255\C,0.7974 938869,1.1894071997,-0.556535142\H,0.81546868,1.1558522204,-1.65359391 63\H,0.2943668906,2.1286344796,-0.281428033\H,2.770741658,0.3211790665 ,-0.3727680385\H,2.7741529696,2.082052274,-0.3751175337\H,1.8025206188 ,2.1286344795,1.9083113123\H,3.2703015173,1.1558522203,1.9106608076\H, 1.9351402584,-0.9343279901,1.8169713067\H,1.414038469,0.038454269,3.18 913719\H,-0.541234509,0.873127423,1.9083113122\H,-0.5446458206,-0.8877 457845,1.9106608074\H,0.4269865302,-0.93432799,-0.3727680386\H,-1.0407 943683,0.0384542692,-0.3751175339\\Version=EM64L-G09RevD.01\State=1-A1 G\HF=-235.8804625\RMSD=1.117e-09\RMSF=1.104e-05\Dipole=0.,0.,0.\Quadru pole=-0.0560557,0.1572289,-0.1011733,-0.1602321,-0.0591166,0.1103577\P G=D03D [3SGD(C2H4)]\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 0 minutes 23.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:10:12 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200916/Gau-9018.chk" ----------- Cyclohexane ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0094184808,0.0048992898,-0.0007850259 C,0,-0.0011398061,-0.0105551724,1.5363282988 C,0,1.4320132623,0.0048992898,2.0920784153 C,0,2.2389256303,1.1894071996,1.5363282989 C,0,2.2306469556,1.2048616618,-0.0007850259 C,0,0.7974938872,1.1894071997,-0.5565351424 H,0,0.8154686802,1.1558522204,-1.6535939167 H,0,0.2943668909,2.1286344795,-0.2814280333 H,0,2.7707416583,0.3211790665,-0.3727680389 H,0,2.7741529698,2.0820522739,-0.3751175341 H,0,1.802520619,2.1286344795,1.9083113119 H,0,3.2703015176,1.1558522203,1.9106608072 H,0,1.9351402587,-0.9343279901,1.8169713063 H,0,1.4140384693,0.038454269,3.1891371896 H,0,-0.5412345087,0.873127423,1.9083113118 H,0,-0.5446458203,-0.8877457845,1.910660807 H,0,0.4269865305,-0.93432799,-0.372768039 H,0,-1.040794368,0.0384542691,-0.3751175343 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5372 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1004 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0977 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1004 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1004 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0977 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5372 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1004 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0977 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0977 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1004 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4954 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.1045 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.2645 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 109.1045 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 110.2645 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.4646 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4954 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.1045 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 110.2645 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.1045 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.2645 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.4646 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4954 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.1045 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.2645 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.1045 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.2645 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.4646 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4954 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.1045 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 110.2645 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 109.1045 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 110.2645 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.4646 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4954 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.1045 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.2645 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.1045 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.2645 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.4646 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.4954 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.2645 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.1045 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.2645 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.1045 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.4646 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.6654 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 65.9098 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -177.4994 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 65.9098 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -173.515 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -56.9242 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -177.4994 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -56.9242 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 59.6666 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.6654 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.4994 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.9098 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -65.9098 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 56.9242 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 173.515 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 177.4994 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -59.6666 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 56.9242 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.6654 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -65.9098 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 177.4994 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -65.9098 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 173.515 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 56.9242 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 177.4994 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 56.9242 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -59.6666 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.6654 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 65.9098 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -177.4994 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 65.9098 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -173.515 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -56.9242 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -177.4994 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -56.9242 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 59.6666 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.6654 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -65.9098 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 177.4994 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -65.9098 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 173.515 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 56.9242 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 177.4994 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 56.9242 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -59.6666 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.6654 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -177.4994 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 65.9098 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 65.9098 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -56.9242 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -173.515 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -177.4994 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 59.6666 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -56.9242 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 -0.009418 0.004899 -0.000785 2 6 0 -0.001140 -0.010555 1.536328 3 6 0 1.432013 0.004899 2.092078 4 6 0 2.238926 1.189407 1.536328 5 6 0 2.230647 1.204862 -0.000785 6 6 0 0.797494 1.189407 -0.556535 7 1 0 0.815469 1.155852 -1.653594 8 1 0 0.294367 2.128634 -0.281428 9 1 0 2.770742 0.321179 -0.372768 10 1 0 2.774153 2.082052 -0.375118 11 1 0 1.802521 2.128634 1.908311 12 1 0 3.270302 1.155852 1.910661 13 1 0 1.935140 -0.934328 1.816971 14 1 0 1.414038 0.038454 3.189137 15 1 0 -0.541235 0.873127 1.908311 16 1 0 -0.544646 -0.887746 1.910661 17 1 0 0.426987 -0.934328 -0.372768 18 1 0 -1.040794 0.038454 -0.375118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537213 0.000000 3 C 2.541221 1.537213 0.000000 4 C 2.969988 2.541221 1.537213 0.000000 5 C 2.541221 2.969988 2.541221 1.537213 0.000000 6 C 1.537213 2.541221 2.969988 2.541221 1.537213 7 H 2.176444 3.493273 3.966722 3.493273 2.176444 8 H 2.163631 2.822711 3.382015 2.822711 2.163631 9 H 2.822711 3.382015 2.822711 2.163631 1.100440 10 H 3.493273 3.966722 3.493273 2.176444 1.097719 11 H 3.382015 2.822711 2.163631 1.100440 2.163631 12 H 3.966722 3.493273 2.176444 1.097719 2.176444 13 H 2.822711 2.163631 1.100440 2.163631 2.822711 14 H 3.493273 2.176444 1.097719 2.176444 3.493273 15 H 2.163631 1.100440 2.163631 2.822711 3.382015 16 H 2.176444 1.097719 2.176444 3.493273 3.966722 17 H 1.100440 2.163631 2.822711 3.382015 2.822711 18 H 1.097719 2.176444 3.493273 3.966722 3.493273 6 7 8 9 10 6 C 0.000000 7 H 1.097719 0.000000 8 H 1.100440 1.760878 0.000000 9 H 2.163631 2.481992 3.067193 0.000000 10 H 2.176444 2.515709 2.481992 1.760878 0.000000 11 H 2.822711 3.822008 2.658851 3.067193 2.481992 12 H 3.493273 4.327830 3.822008 2.481992 2.515709 13 H 3.382015 4.203254 4.059206 2.658851 3.822008 14 H 3.966722 5.005887 4.203254 3.822008 4.327830 15 H 2.822711 3.822008 2.658851 4.059206 4.203254 16 H 3.493273 4.327830 3.822008 4.203254 5.005887 17 H 2.163631 2.481992 3.067193 2.658851 3.822008 18 H 2.176444 2.515709 2.481992 3.822008 4.327830 11 12 13 14 15 11 H 0.000000 12 H 1.760878 0.000000 13 H 3.067193 2.481992 0.000000 14 H 2.481992 2.515709 1.760878 0.000000 15 H 2.658851 3.822008 3.067193 2.481992 0.000000 16 H 3.822008 4.327830 2.481992 2.515709 1.760878 17 H 4.059206 4.203254 2.658851 3.822008 3.067193 18 H 4.203254 5.005887 3.822008 4.327830 2.481992 16 17 18 16 H 0.000000 17 H 2.481992 0.000000 18 H 2.515709 1.760878 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 1.270610 0.733587 0.229360 2 6 0 1.270610 -0.733587 -0.229360 3 6 0 0.000000 -1.467174 0.229360 4 6 0 -1.270610 -0.733587 -0.229360 5 6 0 -1.270610 0.733587 0.229360 6 6 0 0.000000 1.467174 -0.229360 7 1 0 0.000000 2.498674 0.146134 8 1 0 0.000000 1.535088 -1.327702 9 1 0 -1.329425 0.767544 1.327702 10 1 0 -2.163915 1.249337 -0.146134 11 1 0 -1.329425 -0.767544 -1.327702 12 1 0 -2.163915 -1.249337 0.146134 13 1 0 0.000000 -1.535088 1.327702 14 1 0 0.000000 -2.498674 -0.146134 15 1 0 1.329425 -0.767544 -1.327702 16 1 0 2.163915 -1.249337 0.146134 17 1 0 1.329425 0.767544 1.327702 18 1 0 2.163915 1.249337 -0.146134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2802828 4.2802828 2.4415596 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 254.9126407261 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.53D-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-13362/200916/Gau-9018.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) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1U) (A1G) (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(RB3LYP) = -235.880462531 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 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. 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=26894758. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.80D-14 8.33D-09 XBig12= 3.82D+01 3.17D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.80D-14 8.33D-09 XBig12= 2.31D+00 4.12D-01. 12 vectors produced by pass 2 Test12= 1.80D-14 8.33D-09 XBig12= 2.90D-01 9.61D-02. 12 vectors produced by pass 3 Test12= 1.80D-14 8.33D-09 XBig12= 7.43D-03 1.45D-02. 12 vectors produced by pass 4 Test12= 1.80D-14 8.33D-09 XBig12= 1.24D-04 2.15D-03. 12 vectors produced by pass 5 Test12= 1.80D-14 8.33D-09 XBig12= 6.88D-07 1.19D-04. 9 vectors produced by pass 6 Test12= 1.80D-14 8.33D-09 XBig12= 2.88D-09 1.09D-05. 5 vectors produced by pass 7 Test12= 1.80D-14 8.33D-09 XBig12= 1.25D-11 7.12D-07. 3 vectors produced by pass 8 Test12= 1.80D-14 8.33D-09 XBig12= 3.04D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 61.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) (EU) (EU) (EU) (EU) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1U) (A1G) (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 -- -10.17361 -10.17352 -10.17352 -10.17331 -10.17331 Alpha occ. eigenvalues -- -10.17320 -0.81940 -0.73137 -0.73137 -0.59912 Alpha occ. eigenvalues -- -0.59912 -0.54295 -0.47080 -0.43495 -0.42796 Alpha occ. eigenvalues -- -0.42796 -0.37059 -0.37059 -0.36318 -0.33483 Alpha occ. eigenvalues -- -0.33483 -0.30981 -0.29195 -0.29195 Alpha virt. eigenvalues -- 0.08775 0.11314 0.13624 0.13624 0.16523 Alpha virt. eigenvalues -- 0.17407 0.17407 0.17451 0.18674 0.18674 Alpha virt. eigenvalues -- 0.18856 0.18856 0.24118 0.24118 0.25481 Alpha virt. eigenvalues -- 0.27947 0.27947 0.29342 0.52129 0.52270 Alpha virt. eigenvalues -- 0.54553 0.54766 0.54766 0.58922 0.58922 Alpha virt. eigenvalues -- 0.64305 0.64305 0.67290 0.72406 0.72406 Alpha virt. eigenvalues -- 0.75037 0.75562 0.83331 0.83331 0.86477 Alpha virt. eigenvalues -- 0.86477 0.86613 0.89162 0.90606 0.90606 Alpha virt. eigenvalues -- 0.92984 0.92984 0.96638 0.97770 0.97770 Alpha virt. eigenvalues -- 1.00619 1.02054 1.16687 1.16687 1.37300 Alpha virt. eigenvalues -- 1.37300 1.40234 1.40234 1.54858 1.57855 Alpha virt. eigenvalues -- 1.69590 1.69590 1.73296 1.73686 1.88892 Alpha virt. eigenvalues -- 1.88892 1.90976 1.90976 1.98751 1.98751 Alpha virt. eigenvalues -- 2.01734 2.03033 2.08718 2.14393 2.14393 Alpha virt. eigenvalues -- 2.27581 2.27581 2.36024 2.36024 2.38849 Alpha virt. eigenvalues -- 2.39152 2.39152 2.39760 2.60869 2.60869 Alpha virt. eigenvalues -- 2.67312 2.70208 2.70208 2.77943 4.12699 Alpha virt. eigenvalues -- 4.25614 4.25614 4.54881 4.55064 4.55064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991284 0.385755 -0.042699 -0.013698 -0.042699 0.385755 2 C 0.385755 4.991284 0.385755 -0.042699 -0.013698 -0.042699 3 C -0.042699 0.385755 4.991284 0.385755 -0.042699 -0.013698 4 C -0.013698 -0.042699 0.385755 4.991284 0.385755 -0.042699 5 C -0.042699 -0.013698 -0.042699 0.385755 4.991284 0.385755 6 C 0.385755 -0.042699 -0.013698 -0.042699 0.385755 4.991284 7 H -0.033093 0.004753 0.000111 0.004753 -0.033093 0.368920 8 H -0.041308 -0.004863 -0.000766 -0.004863 -0.041308 0.371280 9 H -0.004863 -0.000766 -0.004863 -0.041308 0.371280 -0.041308 10 H 0.004753 0.000111 0.004753 -0.033093 0.368920 -0.033093 11 H -0.000766 -0.004863 -0.041308 0.371280 -0.041308 -0.004863 12 H 0.000111 0.004753 -0.033093 0.368920 -0.033093 0.004753 13 H -0.004863 -0.041308 0.371280 -0.041308 -0.004863 -0.000766 14 H 0.004753 -0.033093 0.368920 -0.033093 0.004753 0.000111 15 H -0.041308 0.371280 -0.041308 -0.004863 -0.000766 -0.004863 16 H -0.033093 0.368920 -0.033093 0.004753 0.000111 0.004753 17 H 0.371280 -0.041308 -0.004863 -0.000766 -0.004863 -0.041308 18 H 0.368920 -0.033093 0.004753 0.000111 0.004753 -0.033093 7 8 9 10 11 12 1 C -0.033093 -0.041308 -0.004863 0.004753 -0.000766 0.000111 2 C 0.004753 -0.004863 -0.000766 0.000111 -0.004863 0.004753 3 C 0.000111 -0.000766 -0.004863 0.004753 -0.041308 -0.033093 4 C 0.004753 -0.004863 -0.041308 -0.033093 0.371280 0.368920 5 C -0.033093 -0.041308 0.371280 0.368920 -0.041308 -0.033093 6 C 0.368920 0.371280 -0.041308 -0.033093 -0.004863 0.004753 7 H 0.610952 -0.037637 -0.004346 -0.002337 -0.000052 -0.000162 8 H -0.037637 0.619487 0.006134 -0.004346 0.005144 -0.000052 9 H -0.004346 0.006134 0.619487 -0.037637 0.006134 -0.004346 10 H -0.002337 -0.004346 -0.037637 0.610952 -0.004346 -0.002337 11 H -0.000052 0.005144 0.006134 -0.004346 0.619487 -0.037637 12 H -0.000162 -0.000052 -0.004346 -0.002337 -0.037637 0.610952 13 H -0.000033 0.000177 0.005144 -0.000052 0.006134 -0.004346 14 H 0.000012 -0.000033 -0.000052 -0.000162 -0.004346 -0.002337 15 H -0.000052 0.005144 0.000177 -0.000033 0.005144 -0.000052 16 H -0.000162 -0.000052 -0.000033 0.000012 -0.000052 -0.000162 17 H -0.004346 0.006134 0.005144 -0.000052 0.000177 -0.000033 18 H -0.002337 -0.004346 -0.000052 -0.000162 -0.000033 0.000012 13 14 15 16 17 18 1 C -0.004863 0.004753 -0.041308 -0.033093 0.371280 0.368920 2 C -0.041308 -0.033093 0.371280 0.368920 -0.041308 -0.033093 3 C 0.371280 0.368920 -0.041308 -0.033093 -0.004863 0.004753 4 C -0.041308 -0.033093 -0.004863 0.004753 -0.000766 0.000111 5 C -0.004863 0.004753 -0.000766 0.000111 -0.004863 0.004753 6 C -0.000766 0.000111 -0.004863 0.004753 -0.041308 -0.033093 7 H -0.000033 0.000012 -0.000052 -0.000162 -0.004346 -0.002337 8 H 0.000177 -0.000033 0.005144 -0.000052 0.006134 -0.004346 9 H 0.005144 -0.000052 0.000177 -0.000033 0.005144 -0.000052 10 H -0.000052 -0.000162 -0.000033 0.000012 -0.000052 -0.000162 11 H 0.006134 -0.004346 0.005144 -0.000052 0.000177 -0.000033 12 H -0.004346 -0.002337 -0.000052 -0.000162 -0.000033 0.000012 13 H 0.619487 -0.037637 0.006134 -0.004346 0.005144 -0.000052 14 H -0.037637 0.610952 -0.004346 -0.002337 -0.000052 -0.000162 15 H 0.006134 -0.004346 0.619487 -0.037637 0.006134 -0.004346 16 H -0.004346 -0.002337 -0.037637 0.610952 -0.004346 -0.002337 17 H 0.005144 -0.000052 0.006134 -0.004346 0.619487 -0.037637 18 H -0.000052 -0.000162 -0.004346 -0.002337 -0.037637 0.610952 Mulliken charges: 1 1 C -0.254223 2 C -0.254223 3 C -0.254223 4 C -0.254223 5 C -0.254223 6 C -0.254223 7 H 0.128149 8 H 0.126074 9 H 0.126074 10 H 0.128149 11 H 0.126074 12 H 0.128149 13 H 0.126074 14 H 0.128149 15 H 0.126074 16 H 0.128149 17 H 0.126074 18 H 0.128149 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 0.119411 2 C 0.119411 3 C 0.119400 4 C 0.119411 5 C 0.119411 6 C 0.119400 7 H -0.063803 8 H -0.055596 9 H -0.055599 10 H -0.063803 11 H -0.055599 12 H -0.063803 13 H -0.055596 14 H -0.063803 15 H -0.055599 16 H -0.063803 17 H -0.055599 18 H -0.063803 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000009 2 C 0.000009 3 C 0.000000 4 C 0.000009 5 C 0.000009 6 C 0.000000 Electronic spatial extent (au): = 594.8785 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= -40.0437 YY= -40.0437 ZZ= -39.4711 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1908 YY= -0.1908 ZZ= 0.3817 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= -357.9146 YYYY= -357.9146 ZZZZ= -97.7065 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.3410 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.3049 XXZZ= -77.5634 YYZZ= -77.5634 XXYZ= -2.3410 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.549126407261D+02 E-N=-1.054491885496D+03 KE= 2.334665827143D+02 Symmetry AG KE= 7.740378354907D+01 Symmetry BG KE= 3.912160429090D+01 Symmetry AU KE= 4.174192568580D+01 Symmetry BU KE= 7.519926918856D+01 Exact polarizability: 63.662 0.000 63.662 0.000 0.000 56.447 Approx polarizability: 81.688 0.000 81.688 0.000 0.000 85.354 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0227 -0.0133 -0.0071 22.0366 22.6363 22.6366 Low frequencies --- 232.0148 232.0172 380.5182 Diagonal vibrational polarizability: 0.6722166 0.6722347 0.8626718 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 -- 232.0148 232.0172 380.5182 Red. masses -- 1.7607 1.7607 1.5457 Frc consts -- 0.0558 0.0558 0.1319 IR Inten -- 0.0207 0.0207 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.10 0.01 0.05 -0.10 -0.05 -0.03 0.07 2 6 -0.03 -0.04 -0.04 0.03 -0.03 0.13 -0.05 0.03 -0.07 3 6 -0.01 0.04 0.13 -0.05 -0.01 -0.03 0.00 0.05 0.07 4 6 0.05 -0.02 -0.10 0.01 0.05 -0.10 0.05 0.03 -0.07 5 6 -0.03 -0.04 -0.04 0.03 -0.03 0.13 0.05 -0.03 0.07 6 6 -0.01 0.04 0.13 -0.05 -0.01 -0.03 0.00 -0.05 -0.07 7 1 -0.01 -0.04 0.37 -0.02 0.01 -0.10 0.00 0.02 -0.27 8 1 -0.05 0.31 0.15 -0.18 -0.08 -0.04 0.00 -0.28 -0.09 9 1 -0.16 -0.11 -0.04 0.24 -0.20 0.15 0.24 -0.14 0.09 10 1 0.00 -0.02 -0.10 -0.04 0.02 0.37 -0.02 0.01 0.27 11 1 0.26 0.00 -0.11 0.13 0.23 -0.11 0.24 0.14 -0.09 12 1 -0.02 -0.03 -0.27 -0.04 0.00 -0.27 -0.02 -0.01 -0.27 13 1 -0.05 0.31 0.15 -0.18 -0.08 -0.04 0.00 0.28 0.09 14 1 -0.01 -0.04 0.37 -0.02 0.01 -0.10 0.00 -0.02 0.27 15 1 -0.16 -0.11 -0.04 0.24 -0.20 0.15 -0.24 0.14 -0.09 16 1 0.00 -0.02 -0.10 -0.04 0.02 0.37 0.02 -0.01 -0.27 17 1 0.26 0.00 -0.11 0.13 0.23 -0.11 -0.24 -0.14 0.09 18 1 -0.02 -0.03 -0.27 -0.04 0.00 -0.27 0.02 0.01 0.27 4 5 6 EG EG A2U Frequencies -- 431.4647 431.4686 524.8595 Red. masses -- 2.9607 2.9606 1.3149 Frc consts -- 0.3247 0.3247 0.2134 IR Inten -- 0.0000 0.0000 0.4973 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.04 0.09 0.14 0.04 -0.06 -0.03 -0.02 2 6 0.10 0.06 -0.01 -0.16 0.13 0.05 0.06 -0.03 -0.02 3 6 -0.03 0.21 -0.05 -0.10 -0.06 0.01 0.00 0.07 -0.02 4 6 -0.17 -0.01 -0.04 -0.09 -0.14 -0.04 -0.06 -0.03 -0.02 5 6 -0.10 -0.06 0.01 0.16 -0.13 -0.05 0.06 -0.03 -0.02 6 6 0.03 -0.21 0.05 0.10 0.06 -0.01 0.00 0.07 -0.02 7 1 -0.03 -0.13 -0.17 -0.11 0.03 0.05 0.00 -0.03 0.24 8 1 0.05 -0.41 0.04 0.17 0.11 -0.01 0.00 0.32 0.00 9 1 -0.18 -0.10 0.01 0.33 -0.25 -0.04 0.28 -0.16 0.00 10 1 0.02 0.11 -0.05 0.12 -0.04 0.17 -0.02 0.01 0.24 11 1 -0.32 -0.04 -0.03 -0.20 -0.26 -0.03 -0.28 -0.16 0.00 12 1 -0.04 -0.11 0.12 -0.12 0.02 0.12 0.02 0.01 0.24 13 1 -0.05 0.41 -0.04 -0.17 -0.11 0.01 0.00 0.32 0.00 14 1 0.03 0.13 0.17 0.11 -0.03 -0.05 0.00 -0.03 0.24 15 1 0.18 0.10 -0.01 -0.33 0.25 0.04 0.28 -0.16 0.00 16 1 -0.02 -0.11 0.05 -0.12 0.04 -0.17 -0.02 0.01 0.24 17 1 0.32 0.04 0.03 0.20 0.26 0.03 -0.28 -0.16 0.00 18 1 0.04 0.11 -0.12 0.12 -0.02 -0.12 0.02 0.01 0.24 7 8 9 EG EG A1G Frequencies -- 801.7871 801.7957 808.8599 Red. masses -- 1.4537 1.4537 3.5223 Frc consts -- 0.5506 0.5506 1.3578 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.05 0.02 0.06 -0.05 0.16 0.09 0.06 2 6 -0.05 -0.04 -0.02 -0.05 0.05 -0.07 0.16 -0.09 -0.06 3 6 0.02 -0.07 -0.07 -0.06 -0.02 -0.02 0.00 -0.19 0.06 4 6 0.06 -0.01 -0.05 -0.02 -0.06 0.05 -0.16 -0.09 -0.06 5 6 0.05 0.04 0.02 0.05 -0.05 0.07 -0.16 0.09 0.06 6 6 -0.02 0.07 0.07 0.06 0.02 0.02 0.00 0.19 -0.06 7 1 0.01 0.21 -0.34 -0.02 0.06 -0.09 0.00 0.26 -0.24 8 1 0.02 -0.36 0.04 -0.07 -0.10 0.01 0.00 0.01 -0.07 9 1 -0.12 -0.01 0.01 -0.30 0.20 0.04 -0.01 0.00 0.07 10 1 0.04 -0.05 -0.09 0.19 -0.10 -0.34 -0.22 0.13 0.24 11 1 -0.25 -0.09 -0.03 0.20 0.18 0.03 -0.01 0.00 -0.07 12 1 0.13 0.09 0.25 -0.14 -0.06 -0.25 -0.22 -0.13 -0.24 13 1 -0.02 0.36 -0.04 0.07 0.10 -0.01 0.00 -0.01 0.07 14 1 -0.01 -0.21 0.34 0.02 -0.06 0.09 0.00 -0.26 0.24 15 1 0.12 0.01 -0.01 0.30 -0.20 -0.04 0.01 0.00 -0.07 16 1 -0.04 0.05 0.09 -0.19 0.10 0.34 0.22 -0.13 -0.24 17 1 0.25 0.09 0.03 -0.20 -0.18 -0.03 0.01 0.00 0.07 18 1 -0.13 -0.09 -0.25 0.14 0.06 0.25 0.22 0.13 0.24 10 11 12 EU EU EU Frequencies -- 872.4313 872.4323 927.5908 Red. masses -- 2.4165 2.4165 1.2832 Frc consts -- 1.0837 1.0837 0.6505 IR Inten -- 1.0586 1.0584 2.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 0.05 0.14 -0.02 0.05 -0.02 0.00 0.06 2 6 0.11 -0.10 -0.06 -0.09 -0.08 0.02 -0.02 0.01 -0.09 3 6 -0.12 -0.04 0.02 -0.03 0.15 -0.06 -0.01 0.01 0.02 4 6 0.05 0.13 0.05 0.14 -0.02 0.05 -0.02 0.00 0.06 5 6 0.11 -0.10 -0.06 -0.09 -0.08 0.02 -0.02 0.01 -0.09 6 6 -0.12 -0.04 0.02 -0.03 0.15 -0.06 -0.01 0.01 0.02 7 1 -0.44 -0.05 0.05 -0.12 0.18 -0.17 -0.12 0.04 -0.07 8 1 -0.11 -0.01 0.02 -0.03 0.02 -0.07 0.31 -0.09 0.02 9 1 0.00 -0.04 -0.07 -0.06 -0.10 0.02 0.32 -0.09 -0.06 10 1 0.10 -0.19 -0.17 -0.26 -0.35 0.05 -0.14 0.05 0.26 11 1 -0.03 0.08 0.05 0.06 -0.06 0.05 0.31 -0.09 0.04 12 1 -0.04 0.34 0.12 0.28 -0.21 0.12 -0.14 0.03 -0.18 13 1 -0.11 -0.01 0.02 -0.03 0.02 -0.07 0.31 -0.09 0.02 14 1 -0.44 -0.05 0.05 -0.12 0.18 -0.17 -0.12 0.04 -0.07 15 1 0.00 -0.04 -0.07 -0.06 -0.10 0.02 0.32 -0.09 -0.06 16 1 0.10 -0.19 -0.17 -0.26 -0.35 0.05 -0.14 0.05 0.26 17 1 -0.03 0.08 0.05 0.06 -0.06 0.05 0.31 -0.09 0.04 18 1 -0.04 0.34 0.12 0.28 -0.21 0.12 -0.14 0.03 -0.18 13 14 15 EU EG EG Frequencies -- 927.5909 1042.7920 1042.7946 Red. masses -- 1.2832 1.7494 1.7493 Frc consts -- 0.6505 1.1208 1.1208 IR Inten -- 2.0550 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 -0.01 0.10 0.02 -0.08 0.06 -0.02 2 6 0.00 -0.01 0.02 -0.05 -0.12 -0.01 0.07 0.00 -0.03 3 6 0.00 -0.02 -0.08 0.03 0.06 -0.03 -0.13 0.02 -0.01 4 6 -0.01 -0.01 0.06 0.01 -0.10 -0.02 0.08 -0.06 0.02 5 6 0.00 -0.01 0.02 0.05 0.12 0.01 -0.07 0.00 0.03 6 6 0.00 -0.02 -0.08 -0.03 -0.06 0.03 0.13 -0.02 0.01 7 1 -0.04 -0.14 0.25 -0.12 -0.07 0.07 0.47 -0.02 0.02 8 1 0.09 0.32 -0.06 -0.07 0.02 0.03 0.25 0.00 0.01 9 1 0.09 0.31 0.01 0.13 0.21 0.01 -0.02 -0.07 0.03 10 1 -0.03 -0.12 -0.06 0.22 0.41 0.02 -0.12 -0.07 0.07 11 1 0.10 0.31 0.04 0.10 -0.15 -0.03 0.08 -0.17 0.03 12 1 -0.05 -0.13 -0.19 0.13 -0.32 -0.05 0.21 -0.27 0.05 13 1 0.09 0.32 -0.06 0.07 -0.02 -0.03 -0.25 0.00 -0.01 14 1 -0.04 -0.14 0.25 0.12 0.07 -0.07 -0.47 0.02 -0.02 15 1 0.09 0.31 0.01 -0.13 -0.21 -0.01 0.02 0.07 -0.03 16 1 -0.03 -0.12 -0.06 -0.22 -0.41 -0.02 0.12 0.07 -0.07 17 1 0.10 0.31 0.04 -0.10 0.15 0.03 -0.08 0.17 -0.03 18 1 -0.05 -0.13 -0.19 -0.13 0.32 0.05 -0.21 0.27 -0.05 16 17 18 A2U A2G A1U Frequencies -- 1051.3883 1081.1683 1106.0009 Red. masses -- 2.5942 1.0104 2.5897 Frc consts -- 1.6896 0.6959 1.8664 IR Inten -- 1.5074 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.08 -0.02 0.00 -0.01 0.00 -0.08 0.13 0.00 2 6 -0.13 0.08 -0.02 0.00 -0.01 0.00 -0.08 -0.13 0.00 3 6 0.00 -0.15 -0.02 -0.01 0.00 0.00 0.15 0.00 0.00 4 6 0.13 0.08 -0.02 0.00 0.01 0.00 -0.08 0.13 0.00 5 6 -0.13 0.08 -0.02 0.00 0.01 0.00 -0.08 -0.13 0.00 6 6 0.00 -0.15 -0.02 0.01 0.00 0.00 0.15 0.00 0.00 7 1 0.00 -0.25 0.24 0.18 0.00 0.00 0.16 0.00 0.00 8 1 0.00 0.16 0.00 -0.37 0.00 0.00 0.34 0.00 0.00 9 1 0.14 -0.08 0.00 -0.18 -0.32 0.00 -0.17 -0.29 0.00 10 1 -0.21 0.12 0.24 0.09 0.16 0.00 -0.08 -0.14 0.00 11 1 -0.14 -0.08 0.00 0.18 -0.32 0.00 -0.17 0.29 0.00 12 1 0.21 0.12 0.24 -0.09 0.16 0.00 -0.08 0.14 0.00 13 1 0.00 0.16 0.00 0.37 0.00 0.00 0.34 0.00 0.00 14 1 0.00 -0.25 0.24 -0.18 0.00 0.00 0.16 0.00 0.00 15 1 0.14 -0.08 0.00 0.18 0.32 0.00 -0.17 -0.29 0.00 16 1 -0.21 0.12 0.24 -0.09 -0.16 0.00 -0.08 -0.14 0.00 17 1 -0.14 -0.08 0.00 -0.18 0.32 0.00 -0.17 0.29 0.00 18 1 0.21 0.12 0.24 0.09 -0.16 0.00 -0.08 0.14 0.00 19 20 21 A1U A1G EU Frequencies -- 1139.6779 1195.7772 1299.2151 Red. masses -- 1.0724 2.2377 1.2929 Frc consts -- 0.8207 1.8852 1.2858 IR Inten -- 0.0000 0.0000 3.0806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 -0.01 0.14 0.00 0.01 -0.07 2 6 -0.02 -0.03 0.00 -0.01 0.01 -0.14 0.00 0.00 0.09 3 6 0.03 0.00 0.00 0.00 0.01 0.14 -0.01 0.00 -0.02 4 6 -0.02 0.03 0.00 0.01 0.01 -0.14 0.00 0.01 -0.07 5 6 -0.02 -0.03 0.00 0.01 -0.01 0.14 0.00 0.00 0.09 6 6 0.03 0.00 0.00 0.00 -0.01 -0.14 -0.01 0.00 -0.02 7 1 -0.41 0.00 0.00 0.00 -0.12 0.18 -0.23 -0.01 0.02 8 1 0.03 0.00 0.00 0.00 0.30 -0.11 0.46 0.04 -0.02 9 1 -0.01 -0.02 0.00 -0.26 0.15 0.11 -0.08 0.19 0.08 10 1 0.20 0.35 0.00 0.11 -0.06 -0.18 0.02 -0.08 -0.07 11 1 -0.01 0.02 0.00 -0.26 -0.15 -0.11 0.06 -0.35 -0.06 12 1 0.20 -0.35 0.00 0.11 0.06 0.18 -0.05 0.16 0.05 13 1 0.03 0.00 0.00 0.00 -0.30 0.11 0.46 0.04 -0.02 14 1 -0.41 0.00 0.00 0.00 0.12 -0.18 -0.23 -0.01 0.02 15 1 -0.01 -0.02 0.00 0.26 -0.15 -0.11 -0.08 0.19 0.08 16 1 0.20 0.35 0.00 -0.11 0.06 0.18 0.02 -0.08 -0.07 17 1 -0.01 0.02 0.00 0.26 0.15 0.11 0.06 -0.35 -0.06 18 1 0.20 -0.35 0.00 -0.11 -0.06 -0.18 -0.05 0.16 0.05 22 23 24 EU EG EG Frequencies -- 1299.2167 1305.4260 1305.4285 Red. masses -- 1.2929 1.2315 1.2314 Frc consts -- 1.2858 1.2364 1.2364 IR Inten -- 3.0807 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.01 0.05 0.02 0.05 -0.01 0.02 2 6 0.00 -0.01 -0.02 -0.01 -0.05 -0.01 -0.05 0.01 0.03 3 6 0.00 0.00 0.09 0.01 0.05 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.01 -0.07 -0.01 -0.05 -0.02 -0.05 0.01 -0.02 5 6 0.00 -0.01 -0.02 0.01 0.05 0.01 0.05 -0.01 -0.03 6 6 0.00 0.00 0.09 -0.01 -0.05 0.03 -0.05 0.01 -0.01 7 1 -0.06 0.05 -0.07 0.12 -0.06 0.06 0.45 0.02 -0.02 8 1 0.12 -0.16 0.08 -0.08 -0.05 0.04 -0.30 0.01 -0.01 9 1 0.27 0.38 -0.02 0.14 0.27 0.01 0.08 0.05 -0.04 10 1 -0.13 -0.19 0.02 -0.24 -0.38 0.02 -0.01 -0.13 -0.06 11 1 -0.27 0.23 -0.06 0.08 -0.21 -0.03 -0.14 0.18 -0.03 12 1 0.12 -0.12 0.05 -0.20 0.26 -0.04 0.13 -0.31 -0.04 13 1 0.12 -0.16 0.08 0.08 0.05 -0.04 0.30 -0.01 0.01 14 1 -0.06 0.05 -0.07 -0.12 0.06 -0.06 -0.45 -0.02 0.02 15 1 0.27 0.38 -0.02 -0.14 -0.27 -0.01 -0.08 -0.05 0.04 16 1 -0.13 -0.19 0.02 0.24 0.38 -0.02 0.01 0.13 0.06 17 1 -0.27 0.23 -0.06 -0.08 0.21 0.03 0.14 -0.18 0.03 18 1 0.12 -0.12 0.05 0.20 -0.26 0.04 -0.13 0.31 0.04 25 26 27 A2G A1U EG Frequencies -- 1363.9316 1392.8870 1399.4602 Red. masses -- 1.3047 1.3347 1.5182 Frc consts -- 1.4301 1.5257 1.7519 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.04 -0.06 0.00 0.01 -0.09 0.02 2 6 -0.03 -0.06 0.00 0.04 0.06 0.00 0.04 0.10 -0.01 3 6 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.03 -0.05 -0.02 4 6 -0.03 0.06 0.00 0.04 -0.06 0.00 -0.01 0.09 -0.02 5 6 0.03 0.06 0.00 0.04 0.06 0.00 -0.04 -0.10 0.01 6 6 0.07 0.00 0.00 -0.07 0.00 0.00 0.03 0.05 0.02 7 1 -0.37 0.00 0.00 -0.04 0.00 0.00 -0.04 0.06 -0.01 8 1 -0.17 0.00 0.00 0.40 0.00 0.00 -0.14 -0.12 0.02 9 1 -0.08 -0.14 0.00 -0.20 -0.35 0.00 0.22 0.45 0.00 10 1 -0.18 -0.32 0.00 0.02 0.03 0.00 0.09 0.13 0.00 11 1 0.08 -0.14 0.00 -0.20 0.35 0.00 0.11 -0.36 -0.01 12 1 0.18 -0.32 0.00 0.02 -0.03 0.00 0.09 -0.08 0.01 13 1 0.17 0.00 0.00 0.40 0.00 0.00 0.14 0.12 -0.02 14 1 0.37 0.00 0.00 -0.04 0.00 0.00 0.04 -0.06 0.01 15 1 0.08 0.14 0.00 -0.20 -0.35 0.00 -0.22 -0.45 0.00 16 1 0.18 0.32 0.00 0.02 0.03 0.00 -0.09 -0.13 0.00 17 1 -0.08 0.14 0.00 -0.20 0.35 0.00 -0.11 0.36 0.01 18 1 -0.18 0.32 0.00 0.02 -0.03 0.00 -0.09 0.08 -0.01 28 29 30 EG EU EU Frequencies -- 1399.4625 1404.2267 1404.2278 Red. masses -- 1.5183 1.4338 1.4338 Frc consts -- 1.7519 1.6658 1.6658 IR Inten -- 0.0000 3.1627 3.1621 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.02 0.02 -0.08 0.00 -0.06 0.05 0.00 2 6 -0.06 0.00 -0.02 -0.02 0.04 0.00 0.06 0.09 0.00 3 6 0.11 -0.01 -0.01 0.10 0.01 0.00 0.03 -0.04 0.00 4 6 -0.07 0.05 0.02 0.02 -0.08 0.00 -0.06 0.05 0.00 5 6 0.06 0.00 0.02 -0.02 0.04 0.00 0.06 0.09 0.00 6 6 -0.11 0.01 0.01 0.10 0.01 0.00 0.03 -0.04 0.00 7 1 0.15 0.02 0.00 -0.49 0.02 -0.02 -0.13 -0.07 0.07 8 1 0.51 -0.03 0.00 -0.22 0.01 0.00 -0.06 -0.03 0.01 9 1 -0.17 -0.06 0.02 -0.06 -0.04 0.01 -0.10 -0.20 0.00 10 1 0.03 -0.06 -0.01 -0.12 -0.08 0.07 -0.23 -0.43 -0.02 11 1 0.26 -0.28 0.01 -0.10 0.13 -0.01 0.06 -0.15 -0.01 12 1 0.02 -0.12 -0.01 -0.22 0.29 -0.05 0.14 -0.33 -0.05 13 1 -0.51 0.03 0.00 -0.22 0.01 0.00 -0.06 -0.03 0.01 14 1 -0.15 -0.02 0.00 -0.49 0.02 -0.02 -0.13 -0.07 0.07 15 1 0.17 0.06 -0.02 -0.06 -0.04 0.01 -0.10 -0.20 0.00 16 1 -0.03 0.06 0.01 -0.12 -0.08 0.07 -0.23 -0.43 -0.02 17 1 -0.26 0.28 -0.01 -0.10 0.13 -0.01 0.06 -0.15 -0.01 18 1 -0.02 0.12 0.01 -0.22 0.29 -0.05 0.14 -0.33 -0.05 31 32 33 EG EG EU Frequencies -- 1511.8343 1511.8352 1518.9623 Red. masses -- 1.0867 1.0867 1.1018 Frc consts -- 1.4634 1.4634 1.4978 IR Inten -- 0.0000 0.0000 2.6113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.03 0.00 0.02 0.03 0.02 0.02 2 6 0.03 -0.02 -0.03 0.01 0.01 -0.01 0.04 -0.02 -0.03 3 6 0.01 0.01 -0.01 0.00 0.03 -0.03 -0.01 -0.01 0.01 4 6 0.02 0.02 0.02 -0.03 0.00 -0.02 0.03 0.02 0.02 5 6 -0.03 0.02 0.03 -0.01 -0.01 0.01 0.04 -0.02 -0.03 6 6 -0.01 -0.01 0.01 0.00 -0.03 0.03 -0.01 -0.01 0.01 7 1 0.00 0.03 -0.10 0.00 0.13 -0.37 0.04 0.03 -0.10 8 1 0.06 0.10 0.01 -0.02 0.38 0.04 0.01 0.11 0.01 9 1 0.33 -0.21 0.04 0.12 0.00 0.01 -0.34 0.20 -0.04 10 1 0.11 -0.06 -0.37 0.03 -0.02 -0.10 -0.09 0.06 0.37 11 1 -0.22 -0.18 0.03 0.26 0.10 -0.03 -0.25 -0.15 0.03 12 1 -0.08 -0.04 -0.27 0.08 0.05 0.27 -0.06 -0.06 -0.27 13 1 -0.06 -0.10 -0.01 0.02 -0.38 -0.04 0.01 0.11 0.01 14 1 0.00 -0.03 0.10 0.00 -0.13 0.37 0.04 0.03 -0.10 15 1 -0.33 0.21 -0.04 -0.12 0.00 -0.01 -0.34 0.20 -0.04 16 1 -0.11 0.06 0.37 -0.03 0.02 0.10 -0.09 0.06 0.37 17 1 0.22 0.18 -0.03 -0.26 -0.10 0.03 -0.25 -0.15 0.03 18 1 0.08 0.04 0.27 -0.08 -0.05 -0.27 -0.06 -0.06 -0.27 34 35 36 EU A2U A1G Frequencies -- 1518.9630 1522.9628 1540.1623 Red. masses -- 1.1018 1.0785 1.1008 Frc consts -- 1.4978 1.4739 1.5385 IR Inten -- 2.6078 11.3119 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 0.01 -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 0.01 -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 -0.11 0.37 0.00 0.09 -0.27 0.00 -0.08 0.27 8 1 0.00 -0.39 -0.04 0.00 0.29 0.03 0.00 -0.29 -0.03 9 1 0.09 -0.05 0.01 0.25 -0.14 0.03 0.25 -0.14 0.03 10 1 0.04 0.02 -0.10 0.08 -0.05 -0.27 0.07 -0.04 -0.27 11 1 -0.25 -0.14 0.03 -0.25 -0.14 0.03 0.25 0.14 -0.03 12 1 -0.08 -0.02 -0.27 -0.08 -0.05 -0.27 0.07 0.04 0.27 13 1 0.00 -0.39 -0.04 0.00 0.29 0.03 0.00 0.29 0.03 14 1 0.01 -0.11 0.37 0.00 0.09 -0.27 0.00 0.08 -0.27 15 1 0.09 -0.05 0.01 0.25 -0.14 0.03 -0.25 0.14 -0.03 16 1 0.04 0.02 -0.10 0.08 -0.05 -0.27 -0.07 0.04 0.27 17 1 -0.25 -0.14 0.03 -0.25 -0.14 0.03 -0.25 -0.14 0.03 18 1 -0.08 -0.02 -0.27 -0.08 -0.05 -0.27 -0.07 -0.04 -0.27 37 38 39 EU EU A1G Frequencies -- 3016.5607 3016.5622 3019.2624 Red. masses -- 1.0692 1.0692 1.0739 Frc consts -- 5.7324 5.7324 5.7678 IR Inten -- 30.2937 30.2964 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.01 0.00 0.03 0.00 0.00 0.03 2 6 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.03 3 6 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 -0.01 0.03 4 6 0.01 0.01 0.03 0.01 0.00 0.03 0.00 0.00 -0.03 5 6 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.03 6 6 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 0.01 -0.03 7 1 0.00 0.04 0.02 0.00 -0.13 -0.06 0.00 -0.05 -0.02 8 1 0.00 0.01 -0.14 0.00 -0.03 0.54 0.00 -0.02 0.40 9 1 -0.02 0.01 0.54 0.01 0.00 -0.14 0.02 -0.01 -0.40 10 1 -0.12 0.07 -0.06 0.03 -0.01 0.02 0.04 -0.02 0.02 11 1 -0.02 -0.01 -0.39 -0.02 -0.01 -0.39 0.02 0.01 0.40 12 1 -0.08 -0.05 0.05 -0.09 -0.05 0.05 0.04 0.02 -0.02 13 1 0.00 0.01 -0.14 0.00 -0.03 0.54 0.00 0.02 -0.40 14 1 0.00 0.04 0.02 0.00 -0.13 -0.06 0.00 0.05 0.02 15 1 -0.02 0.01 0.54 0.01 0.00 -0.14 -0.02 0.01 0.40 16 1 -0.12 0.07 -0.06 0.03 -0.01 0.02 -0.04 0.02 -0.02 17 1 -0.02 -0.01 -0.39 -0.02 -0.01 -0.39 -0.02 -0.01 -0.40 18 1 -0.08 -0.05 0.05 -0.09 -0.05 0.05 -0.04 -0.02 0.02 40 41 42 EG EG A2U Frequencies -- 3022.0294 3022.0297 3025.4258 Red. masses -- 1.0613 1.0613 1.0597 Frc consts -- 5.7104 5.7104 5.7148 IR Inten -- 0.0000 0.0000 68.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.02 0.01 0.02 0.02 0.01 0.01 2 6 -0.02 0.01 0.03 0.01 0.00 -0.01 -0.02 0.01 0.01 3 6 0.00 -0.01 0.01 0.00 0.03 -0.03 0.00 -0.02 0.01 4 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.01 0.01 5 6 0.02 -0.01 -0.03 -0.01 0.00 0.01 -0.02 0.01 0.01 6 6 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 -0.02 0.01 7 1 0.00 -0.08 -0.03 0.00 0.28 0.12 0.00 0.27 0.11 8 1 0.00 0.00 0.13 0.00 0.02 -0.47 0.00 0.01 -0.28 9 1 -0.02 0.01 0.47 0.01 0.00 -0.12 0.01 -0.01 -0.28 10 1 -0.24 0.14 -0.12 0.06 -0.04 0.03 0.23 -0.14 0.11 11 1 0.01 0.01 0.34 0.01 0.01 0.34 -0.01 -0.01 -0.28 12 1 0.18 0.10 -0.08 0.18 0.10 -0.09 -0.23 -0.14 0.11 13 1 0.00 0.00 -0.13 0.00 -0.02 0.47 0.00 0.01 -0.28 14 1 0.00 0.08 0.03 0.00 -0.28 -0.12 0.00 0.27 0.11 15 1 0.02 -0.01 -0.47 -0.01 0.00 0.12 0.01 -0.01 -0.28 16 1 0.24 -0.14 0.12 -0.06 0.04 -0.03 0.23 -0.14 0.11 17 1 -0.01 -0.01 -0.34 -0.01 -0.01 -0.34 -0.01 -0.01 -0.28 18 1 -0.18 -0.10 0.08 -0.18 -0.10 0.09 -0.23 -0.14 0.11 43 44 45 EU EU EG Frequencies -- 3065.8099 3065.8102 3068.8897 Red. masses -- 1.0935 1.0935 1.1033 Frc consts -- 6.0555 6.0555 6.1223 IR Inten -- 121.5032 121.4924 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.03 0.02 -0.02 -0.02 -0.01 0.03 2 6 0.01 -0.01 0.01 0.04 -0.02 0.03 0.03 -0.02 0.04 3 6 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 -0.03 -0.01 0.02 0.03 0.02 -0.02 0.02 0.01 -0.03 5 6 0.01 -0.01 0.01 0.04 -0.02 0.03 -0.03 0.02 -0.04 6 6 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 7 1 0.00 0.51 0.19 0.00 0.13 0.05 0.00 0.12 0.04 8 1 0.00 -0.01 0.14 0.00 0.00 0.04 0.00 -0.01 0.08 9 1 0.00 0.00 -0.04 0.01 -0.01 -0.14 -0.02 0.01 0.30 10 1 -0.12 0.07 -0.05 -0.44 0.25 -0.19 0.38 -0.22 0.16 11 1 -0.01 -0.01 -0.10 0.01 0.00 0.10 0.01 0.01 0.22 12 1 0.32 0.18 -0.14 -0.32 -0.19 0.14 -0.28 -0.16 0.12 13 1 0.00 -0.01 0.14 0.00 0.00 0.04 0.00 0.01 -0.08 14 1 0.00 0.51 0.19 0.00 0.13 0.05 0.00 -0.12 -0.04 15 1 0.00 0.00 -0.04 0.01 -0.01 -0.14 0.02 -0.01 -0.30 16 1 -0.12 0.07 -0.05 -0.44 0.25 -0.19 -0.38 0.22 -0.16 17 1 -0.01 -0.01 -0.10 0.01 0.00 0.10 -0.01 -0.01 -0.22 18 1 0.32 0.18 -0.14 -0.32 -0.19 0.14 0.28 0.16 -0.12 46 47 48 EG A1G A2U Frequencies -- 3068.8906 3069.3465 3077.3767 Red. masses -- 1.1033 1.0890 1.1053 Frc consts -- 6.1223 6.0448 6.1675 IR Inten -- 0.0000 0.0000 156.1584 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.03 0.02 -0.01 -0.02 -0.01 0.03 2 6 0.01 0.00 0.01 0.03 -0.02 0.01 0.02 -0.01 0.03 3 6 0.00 0.03 0.04 0.00 -0.03 -0.01 0.00 0.02 0.03 4 6 -0.02 -0.01 0.03 -0.03 -0.02 0.01 -0.02 -0.01 0.03 5 6 -0.01 0.00 -0.01 -0.03 0.02 -0.01 0.02 -0.01 0.03 6 6 0.00 -0.03 -0.04 0.00 0.03 0.01 0.00 0.02 0.03 7 1 0.00 0.44 0.16 0.00 -0.38 -0.14 0.00 -0.27 -0.10 8 1 0.00 -0.02 0.30 0.00 0.01 -0.04 0.00 0.02 -0.29 9 1 -0.01 0.00 0.08 -0.01 0.00 0.04 0.02 -0.01 -0.29 10 1 0.10 -0.06 0.04 0.33 -0.19 0.14 -0.23 0.13 -0.10 11 1 -0.02 -0.01 -0.22 -0.01 0.00 -0.04 -0.02 -0.01 -0.29 12 1 0.28 0.16 -0.12 0.33 0.19 -0.14 0.23 0.13 -0.10 13 1 0.00 0.02 -0.30 0.00 -0.01 0.04 0.00 0.02 -0.29 14 1 0.00 -0.44 -0.16 0.00 0.38 0.14 0.00 -0.27 -0.10 15 1 0.01 0.00 -0.08 0.01 0.00 -0.04 0.02 -0.01 -0.29 16 1 -0.10 0.06 -0.04 -0.33 0.19 -0.14 -0.23 0.13 -0.10 17 1 0.02 0.01 0.22 0.01 0.00 0.04 -0.02 -0.01 -0.29 18 1 -0.28 -0.16 0.12 -0.33 -0.19 0.14 0.23 0.13 -0.10 ------------------- - 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 -- 421.640651 421.640651 739.175566 X 0.851786 -0.523889 0.000000 Y 0.523889 0.851786 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.20542 0.20542 0.11718 Rotational constants (GHZ): 4.28028 4.28028 2.44156 Zero-point vibrational energy 449440.7 (Joules/Mol) 107.41892 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 333.82 333.82 547.48 620.78 620.79 (Kelvin) 755.15 1153.59 1153.60 1163.77 1255.23 1255.23 1334.59 1334.59 1500.34 1500.35 1512.71 1555.56 1591.29 1639.74 1720.45 1869.28 1869.28 1878.21 1878.22 1962.39 2004.05 2013.51 2013.51 2020.37 2020.37 2175.19 2175.19 2185.45 2185.45 2191.20 2215.95 4340.15 4340.15 4344.04 4348.02 4348.02 4352.91 4411.01 4411.01 4415.44 4415.44 4416.10 4427.65 Zero-point correction= 0.171183 (Hartree/Particle) Thermal correction to Energy= 0.176883 Thermal correction to Enthalpy= 0.177827 Thermal correction to Gibbs Free Energy= 0.144092 Sum of electronic and zero-point Energies= -235.709280 Sum of electronic and thermal Energies= -235.703579 Sum of electronic and thermal Enthalpies= -235.702635 Sum of electronic and thermal Free Energies= -235.736371 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.996 22.665 71.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 22.817 Vibrational 109.218 16.703 8.984 Vibration 1 0.653 1.792 1.863 Vibration 2 0.653 1.792 1.863 Vibration 3 0.750 1.512 1.037 Vibration 4 0.793 1.402 0.854 Vibration 5 0.793 1.402 0.854 Vibration 6 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.527818D-66 -66.277516 -152.609621 Total V=0 0.289070D+13 12.461003 28.692519 Vib (Bot) 0.805138D-78 -78.094130 -179.818379 Vib (Bot) 1 0.848154D+00 -0.071525 -0.164694 Vib (Bot) 2 0.848144D+00 -0.071531 -0.164705 Vib (Bot) 3 0.474984D+00 -0.323321 -0.744474 Vib (Bot) 4 0.403369D+00 -0.394297 -0.907903 Vib (Bot) 5 0.403364D+00 -0.394303 -0.907915 Vib (Bot) 6 0.306165D+00 -0.514045 -1.183632 Vib (V=0) 0.440950D+01 0.644389 1.483761 Vib (V=0) 1 0.148456D+01 0.171599 0.395121 Vib (V=0) 2 0.148455D+01 0.171596 0.395115 Vib (V=0) 3 0.118964D+01 0.075417 0.173655 Vib (V=0) 4 0.114242D+01 0.057827 0.133151 Vib (V=0) 5 0.114242D+01 0.057826 0.133148 Vib (V=0) 6 0.108629D+01 0.035946 0.082769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.216278D+05 4.335011 9.981733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004074 -0.000022102 -0.000014227 2 6 -0.000020657 0.000008854 0.000014227 3 6 0.000011839 -0.000022102 0.000008879 4 6 0.000004074 0.000022102 0.000014227 5 6 0.000020657 -0.000008854 -0.000014227 6 6 -0.000011839 0.000022102 -0.000008879 7 1 0.000003099 -0.000005786 0.000004579 8 1 0.000008494 -0.000015857 0.000001206 9 1 -0.000012147 0.000010369 0.000008366 10 1 -0.000006575 0.000000564 0.000004528 11 1 0.000001902 -0.000015857 -0.000008366 12 1 -0.000003173 -0.000005786 -0.000004528 13 1 -0.000008494 0.000015857 -0.000001206 14 1 -0.000003099 0.000005786 -0.000004579 15 1 0.000012147 -0.000010369 -0.000008366 16 1 0.000006575 -0.000000564 -0.000004528 17 1 -0.000001902 0.000015857 0.000008366 18 1 0.000003173 0.000005786 0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022102 RMS 0.000011038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017116 RMS 0.000004505 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 --- 0.00430 0.00430 0.00505 0.01484 0.01484 Eigenvalues --- 0.03347 0.03878 0.03878 0.04014 0.04014 Eigenvalues --- 0.04103 0.04126 0.04977 0.04977 0.05266 Eigenvalues --- 0.06285 0.06313 0.06313 0.07015 0.07394 Eigenvalues --- 0.07394 0.07782 0.08161 0.08161 0.09888 Eigenvalues --- 0.11102 0.11102 0.18696 0.18696 0.22532 Eigenvalues --- 0.24630 0.25106 0.25106 0.27762 0.27763 Eigenvalues --- 0.29084 0.32394 0.32394 0.32463 0.32463 Eigenvalues --- 0.32540 0.32811 0.33359 0.33359 0.33376 Eigenvalues --- 0.33605 0.33605 0.34054 Angle between quadratic step and forces= 56.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90491 0.00000 0.00000 0.00002 0.00002 2.90493 R2 2.90491 0.00000 0.00000 0.00002 0.00002 2.90493 R3 2.07953 -0.00002 0.00000 -0.00006 -0.00006 2.07947 R4 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07437 R5 2.90491 0.00000 0.00000 0.00002 0.00002 2.90493 R6 2.07953 -0.00002 0.00000 -0.00006 -0.00006 2.07947 R7 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07437 R8 2.90491 0.00000 0.00000 0.00002 0.00002 2.90493 R9 2.07953 -0.00002 0.00000 -0.00006 -0.00006 2.07947 R10 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07437 R11 2.90491 0.00000 0.00000 0.00002 0.00002 2.90493 R12 2.07953 -0.00002 0.00000 -0.00006 -0.00006 2.07947 R13 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07437 R14 2.90491 0.00000 0.00000 0.00002 0.00002 2.90493 R15 2.07953 -0.00002 0.00000 -0.00006 -0.00006 2.07947 R16 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07437 R17 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07437 R18 2.07953 -0.00002 0.00000 -0.00006 -0.00006 2.07947 A1 1.94596 0.00000 0.00000 0.00001 0.00001 1.94597 A2 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A3 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A4 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A5 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A6 1.85816 0.00000 0.00000 0.00008 0.00008 1.85824 A7 1.94596 0.00000 0.00000 0.00001 0.00001 1.94597 A8 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A9 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A10 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A11 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A12 1.85816 0.00000 0.00000 0.00008 0.00008 1.85824 A13 1.94596 0.00000 0.00000 0.00001 0.00001 1.94597 A14 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A15 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A16 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A17 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A18 1.85816 0.00000 0.00000 0.00008 0.00008 1.85824 A19 1.94596 0.00000 0.00000 0.00001 0.00001 1.94597 A20 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A21 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A22 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A23 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A24 1.85816 0.00000 0.00000 0.00008 0.00008 1.85824 A25 1.94596 0.00000 0.00000 0.00001 0.00001 1.94597 A26 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A27 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A28 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A29 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A30 1.85816 0.00000 0.00000 0.00008 0.00008 1.85824 A31 1.94596 0.00000 0.00000 0.00001 0.00001 1.94597 A32 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A33 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A34 1.92448 0.00000 0.00000 -0.00003 -0.00003 1.92445 A35 1.90423 0.00000 0.00000 -0.00001 -0.00001 1.90422 A36 1.85816 0.00000 0.00000 0.00008 0.00008 1.85824 D1 -0.95409 0.00000 0.00000 0.00002 0.00002 -0.95407 D2 1.15034 0.00000 0.00000 0.00000 0.00000 1.15034 D3 -3.09795 0.00000 0.00000 0.00007 0.00007 -3.09788 D4 1.15034 0.00000 0.00000 0.00000 0.00000 1.15034 D5 -3.02841 0.00000 0.00000 -0.00002 -0.00002 -3.02843 D6 -0.99351 0.00000 0.00000 0.00005 0.00005 -0.99346 D7 -3.09795 0.00000 0.00000 0.00007 0.00007 -3.09788 D8 -0.99351 0.00000 0.00000 0.00005 0.00005 -0.99346 D9 1.04138 0.00000 0.00000 0.00012 0.00012 1.04150 D10 0.95409 0.00000 0.00000 -0.00002 -0.00002 0.95407 D11 3.09795 0.00000 0.00000 -0.00007 -0.00007 3.09788 D12 -1.15034 0.00000 0.00000 0.00000 0.00000 -1.15034 D13 -1.15034 0.00000 0.00000 0.00000 0.00000 -1.15034 D14 0.99351 0.00000 0.00000 -0.00005 -0.00005 0.99346 D15 3.02841 0.00000 0.00000 0.00002 0.00002 3.02843 D16 3.09795 0.00000 0.00000 -0.00007 -0.00007 3.09788 D17 -1.04138 0.00000 0.00000 -0.00012 -0.00012 -1.04150 D18 0.99351 0.00000 0.00000 -0.00005 -0.00005 0.99346 D19 0.95409 0.00000 0.00000 -0.00002 -0.00002 0.95407 D20 -1.15034 0.00000 0.00000 0.00000 0.00000 -1.15034 D21 3.09795 0.00000 0.00000 -0.00007 -0.00007 3.09788 D22 -1.15034 0.00000 0.00000 0.00000 0.00000 -1.15034 D23 3.02841 0.00000 0.00000 0.00002 0.00002 3.02843 D24 0.99351 0.00000 0.00000 -0.00005 -0.00005 0.99346 D25 3.09795 0.00000 0.00000 -0.00007 -0.00007 3.09788 D26 0.99351 0.00000 0.00000 -0.00005 -0.00005 0.99346 D27 -1.04138 0.00000 0.00000 -0.00012 -0.00012 -1.04150 D28 -0.95409 0.00000 0.00000 0.00002 0.00002 -0.95407 D29 1.15034 0.00000 0.00000 0.00000 0.00000 1.15034 D30 -3.09795 0.00000 0.00000 0.00007 0.00007 -3.09788 D31 1.15034 0.00000 0.00000 0.00000 0.00000 1.15034 D32 -3.02841 0.00000 0.00000 -0.00002 -0.00002 -3.02843 D33 -0.99351 0.00000 0.00000 0.00005 0.00005 -0.99346 D34 -3.09795 0.00000 0.00000 0.00007 0.00007 -3.09788 D35 -0.99351 0.00000 0.00000 0.00005 0.00005 -0.99346 D36 1.04138 0.00000 0.00000 0.00012 0.00012 1.04150 D37 0.95409 0.00000 0.00000 -0.00002 -0.00002 0.95407 D38 -1.15034 0.00000 0.00000 0.00000 0.00000 -1.15034 D39 3.09795 0.00000 0.00000 -0.00007 -0.00007 3.09788 D40 -1.15034 0.00000 0.00000 0.00000 0.00000 -1.15034 D41 3.02841 0.00000 0.00000 0.00002 0.00002 3.02843 D42 0.99351 0.00000 0.00000 -0.00005 -0.00005 0.99346 D43 3.09795 0.00000 0.00000 -0.00007 -0.00007 3.09788 D44 0.99351 0.00000 0.00000 -0.00005 -0.00005 0.99346 D45 -1.04138 0.00000 0.00000 -0.00012 -0.00012 -1.04150 D46 -0.95409 0.00000 0.00000 0.00002 0.00002 -0.95407 D47 -3.09795 0.00000 0.00000 0.00007 0.00007 -3.09788 D48 1.15034 0.00000 0.00000 0.00000 0.00000 1.15034 D49 1.15034 0.00000 0.00000 0.00000 0.00000 1.15034 D50 -0.99351 0.00000 0.00000 0.00005 0.00005 -0.99346 D51 -3.02841 0.00000 0.00000 -0.00002 -0.00002 -3.02843 D52 -3.09795 0.00000 0.00000 0.00007 0.00007 -3.09788 D53 1.04138 0.00000 0.00000 0.00012 0.00012 1.04150 D54 -0.99351 0.00000 0.00000 0.00005 0.00005 -0.99346 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-6.485524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,17) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1004 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0977 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1004 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0977 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1004 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1004 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0977 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0977 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4954 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.1045 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.2645 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.1045 -DE/DX = 0.0 ! ! A5 A(6,1,18) 110.2645 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.4646 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4954 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.1045 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.2645 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.1045 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.2645 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.4646 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4954 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.1045 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2645 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1045 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.2645 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.4646 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4954 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.1045 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.2645 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.1045 -DE/DX = 0.0 ! ! A23 A(5,4,12) 110.2645 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.4646 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4954 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1045 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.2645 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1045 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.2645 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.4646 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4954 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2645 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.1045 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.2645 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.1045 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4646 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.6654 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.9098 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -177.4994 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 65.9098 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.515 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -56.9242 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.4994 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.9242 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 59.6666 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.6654 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.4994 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.9098 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.9098 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 56.9242 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 173.515 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 177.4994 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -59.6666 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 56.9242 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.6654 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -65.9098 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.4994 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.9098 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 173.515 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.9242 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.4994 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 56.9242 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -59.6666 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.6654 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 65.9098 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -177.4994 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.9098 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -173.515 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -56.9242 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -177.4994 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -56.9242 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 59.6666 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.6654 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -65.9098 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 177.4994 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -65.9098 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 173.515 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 56.9242 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 177.4994 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 56.9242 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -59.6666 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.6654 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.4994 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 65.9098 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 65.9098 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -56.9242 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.515 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -177.4994 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.6666 -DE/DX = 0.0 ! ! 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