Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/366742/Gau-13170.inp" -scrdir="/scratch/webmo-13362/366742/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13171. 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 14-Apr-2019 ****************************************** -------------------------------------------- #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; --------------------------------- C6H10 gauche,E,E-2,4-hexadiene Cs --------------------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50073 B2 1.3441 B3 1.46876 B4 1.3441 B5 1.50073 B6 1.10006 B7 1.10093 B8 1.09736 B9 1.09443 B10 1.09341 B11 1.09341 B12 1.09443 B13 1.10093 B14 1.09736 B15 1.10006 A1 124.47931 A2 127.75612 A3 127.75612 A4 124.47931 A5 111.31563 A6 111.31517 A7 111.59495 A8 115.91122 A9 117.46231 A10 114.7811 A11 115.91122 A12 111.31517 A13 111.59495 A14 111.31563 D1 179.65854 D2 -7.87701 D3 179.65854 D4 121.83239 D5 -119.57786 D6 1.06792 D7 -57.8275 D8 -0.60697 D9 172.38248 D10 -179.65989 D11 -119.57786 D12 1.06792 D13 121.83239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 estimate D2E/DX2 ! ! R2 R(1,14) 1.1009 estimate D2E/DX2 ! ! R3 R(1,15) 1.0974 estimate D2E/DX2 ! ! R4 R(1,16) 1.1001 estimate D2E/DX2 ! ! R5 R(2,3) 1.3441 estimate D2E/DX2 ! ! R6 R(2,13) 1.0944 estimate D2E/DX2 ! ! R7 R(3,4) 1.4688 estimate D2E/DX2 ! ! R8 R(3,12) 1.0934 estimate D2E/DX2 ! ! R9 R(4,5) 1.3441 estimate D2E/DX2 ! ! R10 R(4,11) 1.0934 estimate D2E/DX2 ! ! R11 R(5,6) 1.5007 estimate D2E/DX2 ! ! R12 R(5,10) 1.0944 estimate D2E/DX2 ! ! R13 R(6,7) 1.1001 estimate D2E/DX2 ! ! R14 R(6,8) 1.1009 estimate D2E/DX2 ! ! R15 R(6,9) 1.0974 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.3152 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.5949 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.3156 estimate D2E/DX2 ! ! A4 A(14,1,15) 107.9235 estimate D2E/DX2 ! ! A5 A(14,1,16) 106.4495 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.0162 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4793 estimate D2E/DX2 ! ! A8 A(1,2,13) 115.9112 estimate D2E/DX2 ! ! A9 A(3,2,13) 119.6086 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.7561 estimate D2E/DX2 ! ! A11 A(2,3,12) 117.4623 estimate D2E/DX2 ! ! A12 A(4,3,12) 114.7811 estimate D2E/DX2 ! ! A13 A(3,4,5) 127.7561 estimate D2E/DX2 ! ! A14 A(3,4,11) 114.7811 estimate D2E/DX2 ! ! A15 A(5,4,11) 117.4623 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.4793 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.6086 estimate D2E/DX2 ! ! A18 A(6,5,10) 115.9112 estimate D2E/DX2 ! ! A19 A(5,6,7) 111.3156 estimate D2E/DX2 ! ! A20 A(5,6,8) 111.3152 estimate D2E/DX2 ! ! A21 A(5,6,9) 111.5949 estimate D2E/DX2 ! ! A22 A(7,6,8) 106.4495 estimate D2E/DX2 ! ! A23 A(7,6,9) 108.0162 estimate D2E/DX2 ! ! A24 A(8,6,9) 107.9235 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -119.5779 estimate D2E/DX2 ! ! D2 D(14,1,2,13) 60.7623 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 1.0679 estimate D2E/DX2 ! ! D4 D(15,1,2,13) -178.592 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 121.8324 estimate D2E/DX2 ! ! D6 D(16,1,2,13) -57.8275 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.6585 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -0.607 estimate D2E/DX2 ! ! D9 D(13,2,3,4) -0.6933 estimate D2E/DX2 ! ! D10 D(13,2,3,12) 179.0412 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -7.877 estimate D2E/DX2 ! ! D12 D(2,3,4,11) 172.3825 estimate D2E/DX2 ! ! D13 D(12,3,4,5) 172.3825 estimate D2E/DX2 ! ! D14 D(12,3,4,11) -7.358 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.6585 estimate D2E/DX2 ! ! D16 D(3,4,5,10) -0.6933 estimate D2E/DX2 ! ! D17 D(11,4,5,6) -0.607 estimate D2E/DX2 ! ! D18 D(11,4,5,10) 179.0412 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 121.8324 estimate D2E/DX2 ! ! D20 D(4,5,6,8) -119.5779 estimate D2E/DX2 ! ! D21 D(4,5,6,9) 1.0679 estimate D2E/DX2 ! ! D22 D(10,5,6,7) -57.8275 estimate D2E/DX2 ! ! D23 D(10,5,6,8) 60.7623 estimate D2E/DX2 ! ! D24 D(10,5,6,9) -178.592 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. 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 1.500729 3 6 0 1.107985 0.000000 2.261637 4 6 0 1.191951 0.006920 3.727980 5 6 0 0.188566 0.160274 4.609066 6 6 0 0.357965 0.147970 6.100153 7 1 0 -0.002880 1.084108 6.551336 8 1 0 -0.223046 -0.665031 6.562227 9 1 0 1.409228 0.016535 6.386126 10 1 0 -0.832346 0.311767 4.244965 11 1 0 2.200060 -0.126104 4.129945 12 1 0 2.072858 -0.010278 1.747372 13 1 0 -0.984394 -0.005844 1.978971 14 1 0 -0.506255 0.891972 -0.400187 15 1 0 1.020162 -0.019017 -0.403877 16 1 0 -0.540520 -0.870669 -0.399877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500729 0.000000 3 C 2.518458 1.344103 0.000000 4 C 3.913902 2.526152 1.468762 0.000000 5 C 4.615706 3.118174 2.526152 1.344103 0.000000 6 C 6.112438 4.615706 3.913902 2.518458 1.500729 7 H 6.640429 5.165649 4.561888 3.249506 2.159289 8 H 6.599609 5.109871 4.550713 3.238316 2.159951 9 H 6.539786 5.084614 4.135508 2.667028 2.160698 10 H 4.337018 2.884585 2.792073 2.111394 1.094432 11 H 4.681090 3.430589 2.167741 1.093414 2.087505 12 H 2.711116 2.087505 1.093414 2.167741 3.430589 13 H 2.210293 1.094432 2.111394 2.792073 2.884585 14 H 1.100935 2.159951 3.238316 4.550713 5.109871 15 H 1.097365 2.160698 2.667028 4.135508 5.084614 16 H 1.100058 2.159289 3.249506 4.561888 5.165649 6 7 8 9 10 6 C 0.000000 7 H 1.100058 0.000000 8 H 1.100935 1.762974 0.000000 9 H 1.097365 1.777936 1.777600 0.000000 10 H 2.210293 2.569799 2.587486 3.113902 0.000000 11 H 2.711116 3.490085 3.475325 2.395019 3.066014 12 H 4.681090 5.346441 5.374264 4.686060 3.844722 13 H 4.337018 4.801862 4.692591 5.015270 2.293190 14 H 6.599609 6.972372 7.140006 7.105597 4.692591 15 H 6.539786 7.116072 7.105597 6.801233 5.015270 16 H 6.640429 7.240826 6.972372 7.116072 4.801862 11 12 13 14 15 11 H 0.000000 12 H 2.388776 0.000000 13 H 3.844722 3.066014 0.000000 14 H 5.374264 3.475325 2.587486 0.000000 15 H 4.686060 2.395019 3.113902 1.777600 0.000000 16 H 5.346441 3.490085 2.569799 1.762974 1.777936 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011575 3.056197 -0.271987 2 6 0 0.048435 1.558334 -0.357046 3 6 0 -0.011575 0.734290 0.703124 4 6 0 0.011575 -0.734290 0.703124 5 6 0 -0.048435 -1.558334 -0.357046 6 6 0 -0.011575 -3.056197 -0.271987 7 1 0 -0.908353 -3.504609 -0.724584 8 1 0 0.851744 -3.466908 -0.817930 9 1 0 0.051843 -3.400221 0.768126 10 1 0 -0.135928 -1.138509 -1.363959 11 1 0 0.082491 -1.191536 1.693806 12 1 0 -0.082491 1.191536 1.693806 13 1 0 0.135928 1.138509 -1.363959 14 1 0 -0.851744 3.466908 -0.817930 15 1 0 -0.051843 3.400221 0.768126 16 1 0 0.908353 3.504609 -0.724584 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2938423 1.3426755 1.2540690 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4857937612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.38D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.625934326 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18376 -10.18376 -10.18051 -10.18051 -10.18000 Alpha occ. eigenvalues -- -10.17968 -0.80353 -0.76580 -0.70732 -0.64569 Alpha occ. eigenvalues -- -0.57995 -0.51827 -0.47045 -0.43868 -0.40842 Alpha occ. eigenvalues -- -0.40604 -0.39782 -0.38602 -0.36755 -0.33804 Alpha occ. eigenvalues -- -0.33700 -0.29740 -0.20694 Alpha virt. eigenvalues -- -0.01637 0.10278 0.10687 0.11923 0.12050 Alpha virt. eigenvalues -- 0.13952 0.15631 0.17437 0.17474 0.17715 Alpha virt. eigenvalues -- 0.20246 0.22522 0.25547 0.27564 0.36144 Alpha virt. eigenvalues -- 0.36988 0.47695 0.48994 0.51261 0.53240 Alpha virt. eigenvalues -- 0.54964 0.57825 0.59028 0.61014 0.61522 Alpha virt. eigenvalues -- 0.65368 0.66205 0.67393 0.71593 0.72905 Alpha virt. eigenvalues -- 0.74018 0.76899 0.77975 0.84770 0.86821 Alpha virt. eigenvalues -- 0.87331 0.88535 0.89861 0.90958 0.91776 Alpha virt. eigenvalues -- 0.95302 0.95931 0.96408 0.97871 1.07157 Alpha virt. eigenvalues -- 1.11127 1.22713 1.24124 1.29511 1.32151 Alpha virt. eigenvalues -- 1.40650 1.42901 1.43788 1.52116 1.61683 Alpha virt. eigenvalues -- 1.63716 1.76142 1.79684 1.80979 1.89917 Alpha virt. eigenvalues -- 1.93431 1.94862 1.96597 1.99263 2.13158 Alpha virt. eigenvalues -- 2.13163 2.17673 2.17988 2.27909 2.28276 Alpha virt. eigenvalues -- 2.33651 2.35992 2.38051 2.43715 2.44043 Alpha virt. eigenvalues -- 2.57199 2.66587 2.73101 2.79733 2.95101 Alpha virt. eigenvalues -- 3.15520 4.08399 4.14615 4.17548 4.32073 Alpha virt. eigenvalues -- 4.37345 4.53011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097828 0.367392 -0.017330 0.005243 0.000178 -0.000001 2 C 0.367392 4.885057 0.676041 -0.036906 -0.019395 0.000178 3 C -0.017330 0.676041 4.822644 0.421962 -0.036906 0.005243 4 C 0.005243 -0.036906 0.421962 4.822644 0.676041 -0.017330 5 C 0.000178 -0.019395 -0.036906 0.676041 4.885057 0.367392 6 C -0.000001 0.000178 0.005243 -0.017330 0.367392 5.097828 7 H 0.000000 0.000009 -0.000136 -0.001361 -0.031512 0.366690 8 H 0.000000 0.000005 -0.000117 -0.001478 -0.030848 0.365610 9 H 0.000000 0.000012 0.000114 -0.004935 -0.036623 0.373089 10 H -0.000057 0.005049 -0.013241 -0.040278 0.359566 -0.058209 11 H -0.000162 0.006088 -0.041620 0.355397 -0.059122 -0.011836 12 H -0.011836 -0.059122 0.355397 -0.041620 0.006088 -0.000162 13 H -0.058209 0.359566 -0.040278 -0.013241 0.005049 -0.000057 14 H 0.365610 -0.030848 -0.001478 -0.000117 0.000005 0.000000 15 H 0.373089 -0.036623 -0.004935 0.000114 0.000012 0.000000 16 H 0.366690 -0.031512 -0.001361 -0.000136 0.000009 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000057 -0.000162 -0.011836 2 C 0.000009 0.000005 0.000012 0.005049 0.006088 -0.059122 3 C -0.000136 -0.000117 0.000114 -0.013241 -0.041620 0.355397 4 C -0.001361 -0.001478 -0.004935 -0.040278 0.355397 -0.041620 5 C -0.031512 -0.030848 -0.036623 0.359566 -0.059122 0.006088 6 C 0.366690 0.365610 0.373089 -0.058209 -0.011836 -0.000162 7 H 0.578280 -0.038066 -0.028115 -0.000495 0.000171 0.000004 8 H -0.038066 0.578762 -0.028218 -0.000485 0.000140 0.000002 9 H -0.028115 -0.028218 0.559680 0.004548 0.007600 -0.000007 10 H -0.000495 -0.000485 0.004548 0.611094 0.006943 0.000023 11 H 0.000171 0.000140 0.007600 0.006943 0.629105 -0.006708 12 H 0.000004 0.000002 -0.000007 0.000023 -0.006708 0.629105 13 H 0.000005 0.000000 0.000002 0.004170 0.000023 0.006943 14 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000140 15 H 0.000000 0.000000 0.000000 0.000002 -0.000007 0.007600 16 H 0.000000 0.000000 0.000000 0.000005 0.000004 0.000171 13 14 15 16 1 C -0.058209 0.365610 0.373089 0.366690 2 C 0.359566 -0.030848 -0.036623 -0.031512 3 C -0.040278 -0.001478 -0.004935 -0.001361 4 C -0.013241 -0.000117 0.000114 -0.000136 5 C 0.005049 0.000005 0.000012 0.000009 6 C -0.000057 0.000000 0.000000 0.000000 7 H 0.000005 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.004170 0.000000 0.000002 0.000005 11 H 0.000023 0.000002 -0.000007 0.000004 12 H 0.006943 0.000140 0.007600 0.000171 13 H 0.611094 -0.000485 0.004548 -0.000495 14 H -0.000485 0.578762 -0.028218 -0.038066 15 H 0.004548 -0.028218 0.559680 -0.028115 16 H -0.000495 -0.038066 -0.028115 0.578280 Mulliken charges: 1 1 C -0.488435 2 C -0.084991 3 C -0.123997 4 C -0.123997 5 C -0.084991 6 C -0.488435 7 H 0.154528 8 H 0.154694 9 H 0.152854 10 H 0.121365 11 H 0.113982 12 H 0.113982 13 H 0.121365 14 H 0.154694 15 H 0.152854 16 H 0.154528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026359 2 C 0.036374 3 C -0.010015 4 C -0.010015 5 C 0.036374 6 C -0.026359 Electronic spatial extent (au): = 973.2140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2565 Tot= 0.2565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4291 YY= -34.8574 ZZ= -35.7094 XY= -0.0373 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4304 YY= 2.1412 ZZ= 1.2892 XY= -0.0373 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4044 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6706 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3800 XYZ= -0.3997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.5992 YYYY= -1129.6319 ZZZZ= -133.7470 XXXY= -3.2988 XXXZ= 0.0000 YYYX= -3.1663 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -198.2307 XXZZ= -32.9985 YYZZ= -206.7380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8511 N-N= 2.094857937612D+02 E-N=-9.609956323493D+02 KE= 2.321842626142D+02 Symmetry A KE= 1.173354638261D+02 Symmetry B KE= 1.148487987881D+02 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 0.000005338 0.000450317 -0.000534048 2 6 -0.000438804 -0.000373202 0.000958236 3 6 0.000096092 0.000315394 -0.000615303 4 6 0.000118494 -0.000330979 0.000603089 5 6 -0.000485803 0.000440358 -0.000905608 6 6 0.000000667 -0.000450753 0.000533706 7 1 0.000213542 -0.000658649 -0.000141591 8 1 0.000510763 0.000899921 -0.000293152 9 1 -0.001222488 0.000114003 -0.000452965 10 1 0.002388647 -0.000260887 0.000681497 11 1 -0.001547922 0.000263554 -0.000469513 12 1 -0.001506746 -0.000041687 0.000643383 13 1 0.002308962 -0.000080311 -0.000948882 14 1 0.000405605 -0.000966479 0.000240993 15 1 -0.001167135 0.000059561 0.000588981 16 1 0.000320789 0.000619840 0.000111177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388647 RMS 0.000777771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491067 RMS 0.000702641 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00756 0.00756 0.01179 0.01619 0.01619 Eigenvalues --- 0.02023 0.02023 0.02828 0.02828 0.07090 Eigenvalues --- 0.07090 0.07209 0.07209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.32301 0.32301 0.33579 Eigenvalues --- 0.33579 0.33676 0.33676 0.33975 0.33975 Eigenvalues --- 0.34305 0.34305 0.34421 0.34421 0.35889 Eigenvalues --- 0.56295 0.56295 RFO step: Lambda=-1.16952100D-04 EMin= 7.56306269D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01482233 RMS(Int)= 0.00011353 Iteration 2 RMS(Cart)= 0.00012697 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83597 -0.00041 0.00000 -0.00126 -0.00126 2.83471 R2 2.08046 -0.00106 0.00000 -0.00314 -0.00314 2.07732 R3 2.07372 -0.00130 0.00000 -0.00383 -0.00383 2.06989 R4 2.07881 -0.00069 0.00000 -0.00205 -0.00205 2.07676 R5 2.53999 -0.00142 0.00000 -0.00252 -0.00252 2.53747 R6 2.06818 -0.00249 0.00000 -0.00726 -0.00726 2.06092 R7 2.77556 -0.00044 0.00000 -0.00124 -0.00124 2.77432 R8 2.06625 -0.00163 0.00000 -0.00474 -0.00474 2.06151 R9 2.53999 -0.00142 0.00000 -0.00252 -0.00252 2.53747 R10 2.06625 -0.00163 0.00000 -0.00474 -0.00474 2.06151 R11 2.83597 -0.00041 0.00000 -0.00126 -0.00126 2.83471 R12 2.06818 -0.00249 0.00000 -0.00726 -0.00726 2.06092 R13 2.07881 -0.00069 0.00000 -0.00205 -0.00205 2.07676 R14 2.08046 -0.00106 0.00000 -0.00314 -0.00314 2.07732 R15 2.07372 -0.00130 0.00000 -0.00383 -0.00383 2.06989 A1 1.94282 0.00021 0.00000 0.00132 0.00132 1.94414 A2 1.94770 -0.00023 0.00000 -0.00147 -0.00147 1.94623 A3 1.94282 0.00021 0.00000 0.00130 0.00130 1.94413 A4 1.88362 0.00001 0.00000 0.00003 0.00003 1.88365 A5 1.85790 -0.00021 0.00000 -0.00131 -0.00131 1.85658 A6 1.88524 0.00001 0.00000 0.00007 0.00007 1.88531 A7 2.17257 0.00063 0.00000 0.00286 0.00286 2.17544 A8 2.02303 -0.00015 0.00000 -0.00042 -0.00042 2.02261 A9 2.08756 -0.00048 0.00000 -0.00244 -0.00244 2.08513 A10 2.22976 -0.00004 0.00000 -0.00017 -0.00017 2.22959 A11 2.05010 -0.00013 0.00000 -0.00084 -0.00084 2.04926 A12 2.00331 0.00016 0.00000 0.00099 0.00099 2.00430 A13 2.22976 -0.00004 0.00000 -0.00017 -0.00017 2.22959 A14 2.00331 0.00016 0.00000 0.00099 0.00099 2.00430 A15 2.05010 -0.00013 0.00000 -0.00084 -0.00084 2.04926 A16 2.17257 0.00063 0.00000 0.00286 0.00286 2.17544 A17 2.08756 -0.00048 0.00000 -0.00244 -0.00244 2.08513 A18 2.02303 -0.00015 0.00000 -0.00042 -0.00042 2.02261 A19 1.94282 0.00021 0.00000 0.00130 0.00130 1.94413 A20 1.94282 0.00021 0.00000 0.00132 0.00132 1.94414 A21 1.94770 -0.00023 0.00000 -0.00147 -0.00147 1.94623 A22 1.85790 -0.00021 0.00000 -0.00131 -0.00131 1.85658 A23 1.88524 0.00001 0.00000 0.00007 0.00007 1.88531 A24 1.88362 0.00001 0.00000 0.00003 0.00003 1.88365 D1 -2.08703 -0.00002 0.00000 -0.00367 -0.00366 -2.09069 D2 1.06050 -0.00004 0.00000 -0.00529 -0.00529 1.05521 D3 0.01864 -0.00002 0.00000 -0.00372 -0.00372 0.01492 D4 -3.11702 -0.00005 0.00000 -0.00535 -0.00535 -3.12237 D5 2.12638 -0.00002 0.00000 -0.00374 -0.00374 2.12264 D6 -1.00928 -0.00005 0.00000 -0.00536 -0.00536 -1.01464 D7 3.13563 -0.00013 0.00000 -0.00420 -0.00420 3.13143 D8 -0.01059 -0.00023 0.00000 -0.00922 -0.00922 -0.01981 D9 -0.01210 -0.00010 0.00000 -0.00251 -0.00251 -0.01462 D10 3.12486 -0.00020 0.00000 -0.00753 -0.00753 3.11732 D11 -0.13748 -0.00032 0.00000 -0.02338 -0.02338 -0.16086 D12 3.00864 -0.00022 0.00000 -0.01847 -0.01847 2.99018 D13 3.00864 -0.00022 0.00000 -0.01847 -0.01847 2.99018 D14 -0.12842 -0.00012 0.00000 -0.01355 -0.01355 -0.14197 D15 3.13563 -0.00013 0.00000 -0.00420 -0.00420 3.13143 D16 -0.01210 -0.00010 0.00000 -0.00251 -0.00251 -0.01462 D17 -0.01059 -0.00023 0.00000 -0.00922 -0.00922 -0.01981 D18 3.12486 -0.00020 0.00000 -0.00753 -0.00753 3.11732 D19 2.12638 -0.00002 0.00000 -0.00374 -0.00374 2.12264 D20 -2.08703 -0.00002 0.00000 -0.00367 -0.00366 -2.09069 D21 0.01864 -0.00002 0.00000 -0.00372 -0.00372 0.01492 D22 -1.00928 -0.00005 0.00000 -0.00536 -0.00536 -1.01464 D23 1.06050 -0.00004 0.00000 -0.00529 -0.00529 1.05521 D24 -3.11702 -0.00005 0.00000 -0.00535 -0.00535 -3.12237 Item Value Threshold Converged? Maximum Force 0.002491 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.045703 0.001800 NO RMS Displacement 0.014812 0.001200 NO Predicted change in Energy=-5.860957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001916 0.000221 0.001748 2 6 0 0.002559 -0.009147 1.501775 3 6 0 1.109429 0.001490 2.261877 4 6 0 1.193129 0.005240 3.727591 5 6 0 0.192281 0.168965 4.607663 6 6 0 0.355852 0.148042 6.098634 7 1 0 0.011158 1.087501 6.552893 8 1 0 -0.240149 -0.654370 6.556141 9 1 0 1.401965 -0.003383 6.385827 10 1 0 -0.821801 0.334650 4.242185 11 1 0 2.197521 -0.135045 4.129577 12 1 0 2.071691 -0.001068 1.747950 13 1 0 -0.977009 -0.030028 1.980730 14 1 0 -0.523917 0.883836 -0.392123 15 1 0 1.015925 0.001736 -0.402923 16 1 0 -0.527383 -0.876036 -0.402981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500062 0.000000 3 C 2.518585 1.342769 0.000000 4 C 3.912807 2.524266 1.468106 0.000000 5 C 4.613094 3.116771 2.524266 1.342769 0.000000 6 C 6.109162 4.613094 3.912807 2.518585 1.500062 7 H 6.640771 5.168801 4.560530 3.248180 2.158803 8 H 6.591305 5.101161 4.548870 3.238838 2.159037 9 H 6.536616 5.080584 4.134315 2.666441 2.157522 10 H 4.331900 2.882293 2.786084 2.105531 1.090591 11 H 4.679186 3.426229 2.165845 1.090906 2.083740 12 H 2.710917 2.083740 1.090906 2.165845 3.426229 13 H 2.206375 1.090591 2.105531 2.786084 2.882293 14 H 1.099270 2.159037 3.238838 4.548870 5.101161 15 H 1.095336 2.157522 2.666441 4.134315 5.080584 16 H 1.098975 2.158803 3.248180 4.560530 5.168801 6 7 8 9 10 6 C 0.000000 7 H 1.098975 0.000000 8 H 1.099270 1.759909 0.000000 9 H 1.095336 1.775467 1.774635 0.000000 10 H 2.206375 2.569041 2.582803 3.107185 0.000000 11 H 2.710917 3.485292 3.478527 2.396019 3.057711 12 H 4.679186 5.340248 5.374952 4.685983 3.834867 13 H 4.331900 4.809367 4.676232 5.006506 2.295922 14 H 6.591305 6.968574 7.122146 7.101885 4.676232 15 H 6.536616 7.111386 7.101885 6.799719 5.006506 16 H 6.640771 7.247736 6.968574 7.111386 4.809367 11 12 13 14 15 11 H 0.000000 12 H 2.388708 0.000000 13 H 3.834867 3.057711 0.000000 14 H 5.374952 3.478527 2.582803 0.000000 15 H 4.685983 2.396019 3.107185 1.774635 0.000000 16 H 5.340248 3.485292 2.569041 1.759909 1.775467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012843 3.054554 -0.274542 2 6 0 0.058067 1.557303 -0.354427 3 6 0 -0.012843 0.733941 0.703909 4 6 0 0.012843 -0.733941 0.703909 5 6 0 -0.058067 -1.557303 -0.354427 6 6 0 -0.012843 -3.054554 -0.274542 7 1 0 -0.914198 -3.506660 -0.711470 8 1 0 0.840696 -3.460415 -0.835918 9 1 0 0.070756 -3.399123 0.761820 10 1 0 -0.160051 -1.136749 -1.355487 11 1 0 0.091068 -1.190877 1.691414 12 1 0 -0.091068 1.190877 1.691414 13 1 0 0.160051 1.136749 -1.355487 14 1 0 -0.840696 3.460415 -0.835918 15 1 0 -0.070756 3.399123 0.761820 16 1 0 0.914198 3.506660 -0.711470 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3033656 1.3440552 1.2554900 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6651186664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.38D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000494 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=28029734. 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) = -234.626002796 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000036000 0.000021958 0.000032593 2 6 -0.000155329 -0.000180777 -0.000112806 3 6 0.000113693 0.000126159 0.000032737 4 6 0.000089906 -0.000140947 -0.000044326 5 6 -0.000113934 0.000200334 0.000128133 6 6 0.000028550 -0.000026646 -0.000036267 7 1 -0.000007805 0.000033092 0.000021636 8 1 -0.000025710 0.000024425 -0.000051894 9 1 0.000046479 -0.000019328 0.000046863 10 1 -0.000098726 0.000070076 -0.000105185 11 1 0.000073019 -0.000224861 0.000003633 12 1 0.000103764 0.000212021 -0.000013695 13 1 -0.000095279 -0.000055985 0.000116228 14 1 -0.000022936 -0.000020892 0.000054663 15 1 0.000043188 0.000012815 -0.000051967 16 1 -0.000014882 -0.000031444 -0.000020344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224861 RMS 0.000089958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292754 RMS 0.000109839 Search for a local minimum. Step number 2 out of a maximum of 73 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 DE= -6.85D-05 DEPred=-5.86D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 5.0454D-01 1.4290D-01 Trust test= 1.17D+00 RLast= 4.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00710 0.00756 0.00858 0.01618 0.01622 Eigenvalues --- 0.02020 0.02022 0.02775 0.02828 0.07093 Eigenvalues --- 0.07093 0.07197 0.07199 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16194 0.21507 0.22000 Eigenvalues --- 0.22000 0.22326 0.32301 0.32304 0.33569 Eigenvalues --- 0.33579 0.33676 0.33703 0.33975 0.34029 Eigenvalues --- 0.34305 0.34386 0.34421 0.35874 0.40815 Eigenvalues --- 0.56295 0.58806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.26555849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20176 -0.20176 Iteration 1 RMS(Cart)= 0.02035344 RMS(Int)= 0.00020450 Iteration 2 RMS(Cart)= 0.00023423 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 6.85D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83471 -0.00001 -0.00025 -0.00018 -0.00044 2.83427 R2 2.07732 -0.00002 -0.00063 -0.00041 -0.00104 2.07628 R3 2.06989 0.00006 -0.00077 -0.00018 -0.00095 2.06893 R4 2.07676 0.00004 -0.00041 -0.00007 -0.00048 2.07628 R5 2.53747 0.00016 -0.00051 0.00009 -0.00041 2.53705 R6 2.06092 0.00014 -0.00146 -0.00025 -0.00172 2.05920 R7 2.77432 -0.00004 -0.00025 -0.00025 -0.00050 2.77382 R8 2.06151 0.00010 -0.00096 -0.00014 -0.00110 2.06042 R9 2.53747 0.00016 -0.00051 0.00009 -0.00041 2.53705 R10 2.06151 0.00010 -0.00096 -0.00014 -0.00110 2.06042 R11 2.83471 -0.00001 -0.00025 -0.00018 -0.00044 2.83427 R12 2.06092 0.00014 -0.00146 -0.00025 -0.00172 2.05920 R13 2.07676 0.00004 -0.00041 -0.00007 -0.00048 2.07628 R14 2.07732 -0.00002 -0.00063 -0.00041 -0.00104 2.07628 R15 2.06989 0.00006 -0.00077 -0.00018 -0.00095 2.06893 A1 1.94414 -0.00009 0.00027 -0.00064 -0.00037 1.94377 A2 1.94623 0.00007 -0.00030 0.00046 0.00016 1.94639 A3 1.94413 0.00001 0.00026 0.00022 0.00048 1.94461 A4 1.88365 0.00001 0.00001 0.00012 0.00013 1.88378 A5 1.85658 0.00001 -0.00027 -0.00025 -0.00052 1.85607 A6 1.88531 -0.00002 0.00001 0.00008 0.00009 1.88540 A7 2.17544 0.00005 0.00058 0.00056 0.00114 2.17658 A8 2.02261 0.00004 -0.00008 0.00030 0.00022 2.02283 A9 2.08513 -0.00009 -0.00049 -0.00087 -0.00136 2.08377 A10 2.22959 -0.00029 -0.00003 -0.00162 -0.00166 2.22794 A11 2.04926 0.00018 -0.00017 0.00099 0.00082 2.05008 A12 2.00430 0.00011 0.00020 0.00061 0.00081 2.00511 A13 2.22959 -0.00029 -0.00003 -0.00162 -0.00166 2.22794 A14 2.00430 0.00011 0.00020 0.00061 0.00081 2.00511 A15 2.04926 0.00018 -0.00017 0.00099 0.00082 2.05008 A16 2.17544 0.00005 0.00058 0.00056 0.00114 2.17658 A17 2.08513 -0.00009 -0.00049 -0.00087 -0.00136 2.08377 A18 2.02261 0.00004 -0.00008 0.00030 0.00022 2.02283 A19 1.94413 0.00001 0.00026 0.00022 0.00048 1.94461 A20 1.94414 -0.00009 0.00027 -0.00064 -0.00037 1.94377 A21 1.94623 0.00007 -0.00030 0.00046 0.00016 1.94639 A22 1.85658 0.00001 -0.00027 -0.00025 -0.00052 1.85607 A23 1.88531 -0.00002 0.00001 0.00008 0.00009 1.88540 A24 1.88365 0.00001 0.00001 0.00012 0.00013 1.88378 D1 -2.09069 -0.00004 -0.00074 -0.00350 -0.00424 -2.09493 D2 1.05521 -0.00002 -0.00107 -0.00253 -0.00360 1.05161 D3 0.01492 -0.00003 -0.00075 -0.00347 -0.00423 0.01069 D4 -3.12237 -0.00002 -0.00108 -0.00250 -0.00358 -3.12594 D5 2.12264 0.00000 -0.00075 -0.00291 -0.00367 2.11897 D6 -1.01464 0.00002 -0.00108 -0.00194 -0.00302 -1.01766 D7 3.13143 -0.00003 -0.00085 -0.00132 -0.00216 3.12927 D8 -0.01981 -0.00005 -0.00186 -0.00311 -0.00497 -0.02479 D9 -0.01462 -0.00005 -0.00051 -0.00232 -0.00283 -0.01744 D10 3.11732 -0.00007 -0.00152 -0.00412 -0.00564 3.11169 D11 -0.16086 -0.00029 -0.00472 -0.03125 -0.03597 -0.19682 D12 2.99018 -0.00027 -0.00373 -0.02949 -0.03322 2.95696 D13 2.99018 -0.00027 -0.00373 -0.02949 -0.03322 2.95696 D14 -0.14197 -0.00025 -0.00273 -0.02774 -0.03047 -0.17244 D15 3.13143 -0.00003 -0.00085 -0.00132 -0.00216 3.12927 D16 -0.01462 -0.00005 -0.00051 -0.00232 -0.00283 -0.01744 D17 -0.01981 -0.00005 -0.00186 -0.00311 -0.00497 -0.02479 D18 3.11732 -0.00007 -0.00152 -0.00412 -0.00564 3.11169 D19 2.12264 0.00000 -0.00075 -0.00291 -0.00367 2.11897 D20 -2.09069 -0.00004 -0.00074 -0.00350 -0.00424 -2.09493 D21 0.01492 -0.00003 -0.00075 -0.00347 -0.00423 0.01069 D22 -1.01464 0.00002 -0.00108 -0.00194 -0.00302 -1.01766 D23 1.05521 -0.00002 -0.00107 -0.00253 -0.00360 1.05161 D24 -3.12237 -0.00002 -0.00108 -0.00250 -0.00358 -3.12594 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.065143 0.001800 NO RMS Displacement 0.020344 0.001200 NO Predicted change in Energy=-1.982238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003835 -0.000184 0.003559 2 6 0 0.004631 -0.020854 1.503223 3 6 0 1.111989 0.004902 2.261864 4 6 0 1.195156 0.001495 3.727342 5 6 0 0.195841 0.180263 4.605894 6 6 0 0.353819 0.148734 6.097048 7 1 0 0.029740 1.093468 6.554907 8 1 0 -0.262505 -0.640995 6.548333 9 1 0 1.394530 -0.028789 6.386987 10 1 0 -0.812495 0.368097 4.237953 11 1 0 2.196246 -0.155793 4.129697 12 1 0 2.073413 0.019648 1.747805 13 1 0 -0.972200 -0.064500 1.984160 14 1 0 -0.546940 0.873757 -0.381731 15 1 0 1.012144 0.027957 -0.403446 16 1 0 -0.510201 -0.884601 -0.407031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499831 0.000000 3 C 2.518935 1.342550 0.000000 4 C 3.912051 2.522807 1.467840 0.000000 5 C 4.610198 3.115056 2.522807 1.342550 0.000000 6 C 6.105793 4.610198 3.912051 2.518935 1.499831 7 H 6.642091 5.173186 4.559217 3.247418 2.158746 8 H 6.581156 5.090095 4.547552 3.239684 2.158150 9 H 6.534860 5.077700 4.134925 2.667279 2.157047 10 H 4.326621 2.880577 2.782171 2.103754 1.089681 11 H 4.678630 3.423411 2.165694 1.090325 2.083583 12 H 2.712516 2.083583 1.090325 2.165694 3.423411 13 H 2.205594 1.089681 2.103754 2.782171 2.880577 14 H 1.098719 2.158150 3.239684 4.547552 5.090095 15 H 1.094832 2.157047 2.667279 4.134925 5.077700 16 H 1.098720 2.158746 3.247418 4.559217 5.173186 6 7 8 9 10 6 C 0.000000 7 H 1.098720 0.000000 8 H 1.098719 1.758924 0.000000 9 H 1.094832 1.774912 1.773864 0.000000 10 H 2.205594 2.569786 2.580428 3.105934 0.000000 11 H 2.712516 3.483683 3.482912 2.398799 3.055929 12 H 4.678630 5.332721 5.379407 4.688842 3.827625 13 H 4.326621 4.820426 4.654857 4.998758 2.300485 14 H 6.581156 6.964035 7.099377 7.099257 4.654857 15 H 6.534860 7.107679 7.099257 6.801428 4.998758 16 H 6.642091 7.257609 6.964035 7.107679 4.820426 11 12 13 14 15 11 H 0.000000 12 H 2.391501 0.000000 13 H 3.827625 3.055929 0.000000 14 H 5.379407 3.482912 2.580428 0.000000 15 H 4.688842 2.398799 3.105934 1.773864 0.000000 16 H 5.332721 3.483683 2.569786 1.758924 1.774912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015846 3.052855 -0.277210 2 6 0 0.070862 1.555915 -0.352283 3 6 0 -0.015846 0.733749 0.705528 4 6 0 0.015846 -0.733749 0.705528 5 6 0 -0.070862 -1.555915 -0.352283 6 6 0 -0.015846 -3.052855 -0.277210 7 1 0 -0.924202 -3.509141 -0.694197 8 1 0 0.826023 -3.452242 -0.859388 9 1 0 0.093953 -3.399416 0.755504 10 1 0 -0.195065 -1.133582 -1.349084 11 1 0 0.110908 -1.190596 1.690954 12 1 0 -0.110908 1.190596 1.690954 13 1 0 0.195065 1.133582 -1.349084 14 1 0 -0.826023 3.452242 -0.859388 15 1 0 -0.093953 3.399416 0.755504 16 1 0 0.924202 3.509141 -0.694197 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2634955 1.3454068 1.2567678 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7275608342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.40D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000775 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=28029734. 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) = -234.626042193 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000008780 -0.000092099 0.000176003 2 6 0.000089933 -0.000203047 -0.000280276 3 6 -0.000013648 0.000101254 0.000132290 4 6 -0.000042935 -0.000097144 -0.000129069 5 6 0.000149297 0.000185671 0.000266659 6 6 0.000002031 0.000091314 -0.000176618 7 1 -0.000051374 0.000214111 0.000046725 8 1 -0.000178097 -0.000261095 0.000083416 9 1 0.000360520 -0.000065194 0.000148439 10 1 -0.000686638 0.000204448 -0.000289571 11 1 0.000446977 -0.000364539 0.000164138 12 1 0.000473409 0.000297690 -0.000216526 13 1 -0.000671805 -0.000105781 0.000366893 14 1 -0.000146898 0.000284701 -0.000064918 15 1 0.000347067 0.000013800 -0.000188715 16 1 -0.000086620 -0.000204088 -0.000038870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686638 RMS 0.000247139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768286 RMS 0.000234955 Search for a local minimum. Step number 3 out of a maximum of 73 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= -3.94D-05 DEPred=-1.98D-05 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 5.0454D-01 2.0709D-01 Trust test= 1.99D+00 RLast= 6.90D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00003 0.00756 0.00811 0.01617 0.01620 Eigenvalues --- 0.02022 0.02043 0.02785 0.02828 0.07090 Eigenvalues --- 0.07098 0.07198 0.07254 0.15948 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16159 0.16192 0.21469 0.22000 Eigenvalues --- 0.22000 0.22430 0.32301 0.32344 0.33579 Eigenvalues --- 0.33676 0.33677 0.33783 0.33975 0.34046 Eigenvalues --- 0.34305 0.34386 0.34421 0.35881 0.55019 Eigenvalues --- 0.56295 2.93888 Eigenvalue 1 is 3.06D-05 Eigenvector: D11 D13 D12 D14 D18 1 0.52126 0.48298 0.48298 0.44470 0.08045 D10 D8 D17 D20 D1 1 0.08045 0.07055 0.07055 0.05725 0.05725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.51061743D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.18335 0.00000 -2.18335 Iteration 1 RMS(Cart)= 0.13348295 RMS(Int)= 0.01274702 Iteration 2 RMS(Cart)= 0.02045599 RMS(Int)= 0.00018614 Iteration 3 RMS(Cart)= 0.00034659 RMS(Int)= 0.00003161 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003161 ClnCor: largest displacement from symmetrization is 7.22D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83427 0.00012 -0.00371 -0.00163 -0.00534 2.82893 R2 2.07628 0.00032 -0.00914 -0.00391 -0.01305 2.06323 R3 2.06893 0.00039 -0.01045 -0.00131 -0.01175 2.05718 R4 2.07628 0.00022 -0.00552 -0.00059 -0.00612 2.07016 R5 2.53705 0.00040 -0.00641 0.00166 -0.00475 2.53231 R6 2.05920 0.00077 -0.01960 -0.00188 -0.02148 2.03772 R7 2.77382 0.00011 -0.00380 -0.00216 -0.00596 2.76785 R8 2.06042 0.00052 -0.01274 -0.00130 -0.01405 2.04637 R9 2.53705 0.00040 -0.00641 0.00166 -0.00475 2.53231 R10 2.06042 0.00052 -0.01274 -0.00130 -0.01405 2.04637 R11 2.83427 0.00012 -0.00371 -0.00163 -0.00534 2.82893 R12 2.05920 0.00077 -0.01960 -0.00188 -0.02148 2.03772 R13 2.07628 0.00022 -0.00552 -0.00059 -0.00612 2.07016 R14 2.07628 0.00032 -0.00914 -0.00391 -0.01305 2.06323 R15 2.06893 0.00039 -0.01045 -0.00131 -0.01175 2.05718 A1 1.94377 -0.00008 0.00208 -0.00632 -0.00423 1.93953 A2 1.94639 0.00009 -0.00286 0.00429 0.00142 1.94781 A3 1.94461 -0.00006 0.00389 0.00208 0.00597 1.95058 A4 1.88378 -0.00001 0.00035 0.00152 0.00187 1.88565 A5 1.85607 0.00007 -0.00399 -0.00234 -0.00633 1.84974 A6 1.88540 -0.00001 0.00036 0.00063 0.00097 1.88638 A7 2.17658 -0.00010 0.00874 0.00314 0.01187 2.18845 A8 2.02283 0.00008 -0.00044 0.00146 0.00102 2.02385 A9 2.08377 0.00002 -0.00829 -0.00462 -0.01291 2.07085 A10 2.22794 -0.00030 -0.00399 -0.00870 -0.01280 2.21514 A11 2.05008 0.00018 -0.00005 0.00686 0.00671 2.05679 A12 2.00511 0.00012 0.00393 0.00177 0.00560 2.01070 A13 2.22794 -0.00030 -0.00399 -0.00870 -0.01280 2.21514 A14 2.00511 0.00012 0.00393 0.00177 0.00560 2.01070 A15 2.05008 0.00018 -0.00005 0.00686 0.00671 2.05679 A16 2.17658 -0.00010 0.00874 0.00314 0.01187 2.18845 A17 2.08377 0.00002 -0.00829 -0.00462 -0.01291 2.07085 A18 2.02283 0.00008 -0.00044 0.00146 0.00102 2.02385 A19 1.94461 -0.00006 0.00389 0.00208 0.00597 1.95058 A20 1.94377 -0.00008 0.00208 -0.00632 -0.00423 1.93953 A21 1.94639 0.00009 -0.00286 0.00429 0.00142 1.94781 A22 1.85607 0.00007 -0.00399 -0.00234 -0.00633 1.84974 A23 1.88540 -0.00001 0.00036 0.00063 0.00097 1.88638 A24 1.88378 -0.00001 0.00035 0.00152 0.00187 1.88565 D1 -2.09493 -0.00001 -0.01726 -0.02476 -0.04203 -2.13696 D2 1.05161 0.00001 -0.01940 -0.01954 -0.03894 1.01267 D3 0.01069 -0.00002 -0.01735 -0.02423 -0.04159 -0.03089 D4 -3.12594 0.00001 -0.01949 -0.01901 -0.03850 3.11874 D5 2.11897 -0.00001 -0.01616 -0.01901 -0.03517 2.08380 D6 -1.01766 0.00002 -0.01831 -0.01380 -0.03209 -1.04976 D7 3.12927 -0.00003 -0.01390 -0.00219 -0.01610 3.11317 D8 -0.02479 -0.00003 -0.03099 -0.01033 -0.04133 -0.06612 D9 -0.01744 -0.00005 -0.01166 -0.00756 -0.01922 -0.03666 D10 3.11169 -0.00005 -0.02876 -0.01570 -0.04445 3.06723 D11 -0.19682 -0.00032 -0.12957 -0.12522 -0.25478 -0.45160 D12 2.95696 -0.00032 -0.11284 -0.11729 -0.23013 2.72683 D13 2.95696 -0.00032 -0.11284 -0.11729 -0.23013 2.72683 D14 -0.17244 -0.00031 -0.09611 -0.10936 -0.20548 -0.37792 D15 3.12927 -0.00003 -0.01390 -0.00219 -0.01610 3.11317 D16 -0.01744 -0.00005 -0.01166 -0.00756 -0.01922 -0.03666 D17 -0.02479 -0.00003 -0.03099 -0.01033 -0.04133 -0.06612 D18 3.11169 -0.00005 -0.02876 -0.01570 -0.04445 3.06723 D19 2.11897 -0.00001 -0.01616 -0.01901 -0.03517 2.08380 D20 -2.09493 -0.00001 -0.01726 -0.02476 -0.04203 -2.13696 D21 0.01069 -0.00002 -0.01735 -0.02423 -0.04159 -0.03089 D22 -1.01766 0.00002 -0.01831 -0.01380 -0.03209 -1.04976 D23 1.05161 0.00001 -0.01940 -0.01954 -0.03894 1.01267 D24 -3.12594 0.00001 -0.01949 -0.01901 -0.03850 3.11874 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.451022 0.001800 NO RMS Displacement 0.148606 0.001200 NO Predicted change in Energy=-8.367990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019818 -0.003707 0.017765 2 6 0 0.027027 -0.101886 1.510814 3 6 0 1.128058 0.030511 2.263080 4 6 0 1.207128 -0.026151 3.724530 5 6 0 0.228674 0.257284 4.595160 6 6 0 0.337010 0.154639 6.084709 7 1 0 0.170772 1.121796 6.571592 8 1 0 -0.420728 -0.519566 6.488862 9 1 0 1.314347 -0.214260 6.390983 10 1 0 -0.721212 0.595799 4.213215 11 1 0 2.176617 -0.297015 4.123753 12 1 0 2.075128 0.162171 1.754768 13 1 0 -0.912464 -0.303171 2.000302 14 1 0 -0.713269 0.775901 -0.303788 15 1 0 0.959579 0.223069 -0.399886 16 1 0 -0.377514 -0.932810 -0.439296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497006 0.000000 3 C 2.521950 1.340039 0.000000 4 C 3.904614 2.509764 1.464684 0.000000 5 C 4.591559 3.111729 2.509764 1.340039 0.000000 6 C 6.079491 4.591559 3.904614 2.521950 1.497006 7 H 6.652498 5.208603 4.546490 3.239996 2.158012 8 H 6.503994 5.015567 4.534155 3.245752 2.147400 9 H 6.514771 5.048354 4.139348 2.675229 2.150819 10 H 4.295714 2.889567 2.746338 2.084257 1.078313 11 H 4.665779 3.389139 2.160753 1.082892 2.079412 12 H 2.726443 2.079412 1.082892 2.160753 3.389139 13 H 2.194754 1.078313 2.084257 2.746338 2.889567 14 H 1.091815 2.147400 3.245752 4.534155 5.015567 15 H 1.088613 2.150819 2.675229 4.139348 5.048354 16 H 1.095483 2.158012 3.239996 4.546490 5.208603 6 7 8 9 10 6 C 0.000000 7 H 1.095483 0.000000 8 H 1.091815 1.746650 0.000000 9 H 1.088613 1.767888 1.764449 0.000000 10 H 2.194754 2.575705 2.552039 3.089073 0.000000 11 H 2.726443 3.468192 3.519868 2.427074 3.033568 12 H 4.665779 5.267755 5.394971 4.713276 3.748534 13 H 4.295714 4.909239 4.520598 4.923889 2.396186 14 H 6.503994 6.940607 6.921265 7.064815 4.520598 15 H 6.514771 7.073290 7.064815 6.814178 4.923889 16 H 6.652498 7.326294 6.940607 7.073290 4.909239 11 12 13 14 15 11 H 0.000000 12 H 2.415210 0.000000 13 H 3.748534 3.033568 0.000000 14 H 5.394971 3.519868 2.552039 0.000000 15 H 4.713276 2.427074 3.089073 1.764449 0.000000 16 H 5.267755 3.468192 2.575705 1.746650 1.767888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038295 3.039504 -0.299186 2 6 0 0.159149 1.547704 -0.330062 3 6 0 -0.038295 0.731340 0.714098 4 6 0 0.038295 -0.731340 0.714098 5 6 0 -0.159149 -1.547704 -0.330062 6 6 0 -0.038295 -3.039504 -0.299186 7 1 0 -0.982385 -3.528961 -0.562265 8 1 0 0.695325 -3.390059 -1.027863 9 1 0 0.265181 -3.396753 0.683338 10 1 0 -0.435617 -1.116093 -1.278764 11 1 0 0.246200 -1.182242 1.676449 12 1 0 -0.246200 1.182242 1.676449 13 1 0 0.435617 1.116093 -1.278764 14 1 0 -0.695325 3.390059 -1.027863 15 1 0 -0.265181 3.396753 0.683338 16 1 0 0.982385 3.528961 -0.562265 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0018206 1.3543669 1.2673264 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3465195680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.56D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 0.005552 Ang= 0.64 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=28029734. 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) = -234.625792217 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0098 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 0.000183512 -0.001834012 0.001736459 2 6 0.003163424 0.000527472 -0.002242524 3 6 -0.001655182 -0.000855541 0.001272241 4 6 -0.001647609 0.001095430 -0.001084248 5 6 0.003287159 -0.000995992 0.001875360 6 6 0.000248573 0.001802629 -0.001761053 7 1 -0.000131952 0.002553688 0.000447155 8 1 -0.002953567 -0.003440180 0.001591311 9 1 0.004046657 -0.001458078 0.001492179 10 1 -0.007934816 0.002570674 -0.003065062 11 1 0.005155255 -0.002555865 0.002274643 12 1 0.005179585 0.001805222 -0.002862896 13 1 -0.007825121 -0.001425994 0.003962109 14 1 -0.002587798 0.003842662 -0.001275899 15 1 0.004019907 0.000872185 -0.001951324 16 1 -0.000548026 -0.002504300 -0.000408451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007934816 RMS 0.002847674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008882515 RMS 0.002462213 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.50D-04 DEPred=-8.37D-04 R=-2.99D-01 Trust test=-2.99D-01 RLast= 4.93D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69736. Iteration 1 RMS(Cart)= 0.10095638 RMS(Int)= 0.00524227 Iteration 2 RMS(Cart)= 0.00673243 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 ClnCor: largest displacement from symmetrization is 2.54D-14 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82893 0.00189 0.00372 0.00000 0.00372 2.83265 R2 2.06323 0.00476 0.00910 0.00000 0.00910 2.07233 R3 2.05718 0.00455 0.00820 0.00000 0.00820 2.06538 R4 2.07016 0.00247 0.00427 0.00000 0.00427 2.07443 R5 2.53231 0.00311 0.00331 0.00000 0.00331 2.53562 R6 2.03772 0.00888 0.01498 0.00000 0.01498 2.05270 R7 2.76785 0.00179 0.00416 0.00000 0.00416 2.77201 R8 2.04637 0.00609 0.00980 0.00000 0.00980 2.05617 R9 2.53231 0.00311 0.00331 0.00000 0.00331 2.53562 R10 2.04637 0.00609 0.00980 0.00000 0.00980 2.05617 R11 2.82893 0.00189 0.00372 0.00000 0.00372 2.83265 R12 2.03772 0.00888 0.01498 0.00000 0.01498 2.05270 R13 2.07016 0.00247 0.00427 0.00000 0.00427 2.07443 R14 2.06323 0.00476 0.00910 0.00000 0.00910 2.07233 R15 2.05718 0.00455 0.00820 0.00000 0.00820 2.06538 A1 1.93953 0.00002 0.00295 0.00000 0.00295 1.94249 A2 1.94781 0.00039 -0.00099 0.00000 -0.00099 1.94682 A3 1.95058 -0.00101 -0.00416 0.00000 -0.00416 1.94641 A4 1.88565 -0.00023 -0.00130 0.00000 -0.00130 1.88435 A5 1.84974 0.00075 0.00441 0.00000 0.00441 1.85415 A6 1.88638 0.00012 -0.00068 0.00000 -0.00068 1.88570 A7 2.18845 -0.00179 -0.00828 0.00000 -0.00828 2.18017 A8 2.02385 0.00079 -0.00071 0.00000 -0.00071 2.02314 A9 2.07085 0.00100 0.00900 0.00000 0.00900 2.07986 A10 2.21514 -0.00138 0.00893 0.00000 0.00894 2.22408 A11 2.05679 0.00066 -0.00468 0.00000 -0.00466 2.05213 A12 2.01070 0.00073 -0.00390 0.00000 -0.00389 2.00682 A13 2.21514 -0.00138 0.00893 0.00000 0.00894 2.22408 A14 2.01070 0.00073 -0.00390 0.00000 -0.00389 2.00682 A15 2.05679 0.00066 -0.00468 0.00000 -0.00466 2.05213 A16 2.18845 -0.00179 -0.00828 0.00000 -0.00828 2.18017 A17 2.07085 0.00100 0.00900 0.00000 0.00900 2.07986 A18 2.02385 0.00079 -0.00071 0.00000 -0.00071 2.02314 A19 1.95058 -0.00101 -0.00416 0.00000 -0.00416 1.94641 A20 1.93953 0.00002 0.00295 0.00000 0.00295 1.94249 A21 1.94781 0.00039 -0.00099 0.00000 -0.00099 1.94682 A22 1.84974 0.00075 0.00441 0.00000 0.00441 1.85415 A23 1.88638 0.00012 -0.00068 0.00000 -0.00068 1.88570 A24 1.88565 -0.00023 -0.00130 0.00000 -0.00130 1.88435 D1 -2.13696 0.00021 0.02931 0.00000 0.02931 -2.10765 D2 1.01267 0.00021 0.02716 0.00000 0.02716 1.03983 D3 -0.03089 0.00020 0.02900 0.00000 0.02900 -0.00189 D4 3.11874 0.00021 0.02685 0.00000 0.02685 -3.13760 D5 2.08380 -0.00008 0.02453 0.00000 0.02453 2.10833 D6 -1.04976 -0.00008 0.02238 0.00000 0.02238 -1.02738 D7 3.11317 0.00018 0.01122 0.00000 0.01123 3.12439 D8 -0.06612 0.00058 0.02882 0.00000 0.02883 -0.03730 D9 -0.03666 0.00017 0.01340 0.00000 0.01340 -0.02326 D10 3.06723 0.00058 0.03100 0.00000 0.03100 3.09823 D11 -0.45160 0.00021 0.17767 0.00000 0.17767 -0.27393 D12 2.72683 -0.00019 0.16048 0.00000 0.16048 2.88731 D13 2.72683 -0.00019 0.16048 0.00000 0.16048 2.88731 D14 -0.37792 -0.00059 0.14329 0.00000 0.14329 -0.23463 D15 3.11317 0.00018 0.01122 0.00000 0.01123 3.12439 D16 -0.03666 0.00017 0.01340 0.00000 0.01340 -0.02326 D17 -0.06612 0.00058 0.02882 0.00000 0.02883 -0.03730 D18 3.06723 0.00058 0.03100 0.00000 0.03100 3.09823 D19 2.08380 -0.00008 0.02453 0.00000 0.02453 2.10833 D20 -2.13696 0.00021 0.02931 0.00000 0.02931 -2.10765 D21 -0.03089 0.00020 0.02900 0.00000 0.02900 -0.00189 D22 -1.04976 -0.00008 0.02238 0.00000 0.02238 -1.02738 D23 1.01267 0.00021 0.02716 0.00000 0.02716 1.03983 D24 3.11874 0.00021 0.02685 0.00000 0.02685 -3.13760 Item Value Threshold Converged? Maximum Force 0.008883 0.000450 NO RMS Force 0.002462 0.000300 NO Maximum Displacement 0.312439 0.001800 NO RMS Displacement 0.103545 0.001200 NO Predicted change in Energy=-1.117320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008781 -0.001268 0.008225 2 6 0 0.010800 -0.045940 1.506407 3 6 0 1.118050 0.012275 2.262057 4 6 0 1.200031 -0.006672 3.726527 5 6 0 0.205160 0.204224 4.601829 6 6 0 0.348586 0.150557 6.092962 7 1 0 0.071655 1.105208 6.558779 8 1 0 -0.313121 -0.607057 6.529723 9 1 0 1.373660 -0.085947 6.389324 10 1 0 -0.787637 0.438510 4.228488 11 1 0 2.192645 -0.198577 4.128771 12 1 0 2.076139 0.062495 1.748781 13 1 0 -0.956835 -0.137835 1.991335 14 1 0 -0.599490 0.847312 -0.357249 15 1 0 0.999595 0.087542 -0.403880 16 1 0 -0.471122 -0.902223 -0.415513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498976 0.000000 3 C 2.519860 1.341790 0.000000 4 C 3.909863 2.518878 1.466885 0.000000 5 C 4.603173 3.111591 2.518878 1.341790 0.000000 6 C 6.097113 4.603173 3.909863 2.519860 1.498976 7 H 6.643833 5.182211 4.555355 3.245175 2.158529 8 H 6.556641 5.064927 4.543654 3.241605 2.154894 9 H 6.529682 5.069701 4.136341 2.669629 2.155164 10 H 4.314005 2.877832 2.771311 2.097850 1.086240 11 H 4.675907 3.414753 2.164216 1.088076 2.082337 12 H 2.716706 2.082337 1.088076 2.164216 3.414753 13 H 2.202313 1.086240 2.097850 2.771311 2.877832 14 H 1.096630 2.154894 3.241605 4.543654 5.064927 15 H 1.092950 2.155164 2.669629 4.136341 5.069701 16 H 1.097740 2.158529 3.245175 4.555355 5.182211 6 7 8 9 10 6 C 0.000000 7 H 1.097740 0.000000 8 H 1.096630 1.755206 0.000000 9 H 1.092950 1.772789 1.771016 0.000000 10 H 2.202313 2.571600 2.571781 3.100882 0.000000 11 H 2.716706 3.478993 3.494323 2.406974 3.049246 12 H 4.675907 5.314254 5.386490 4.695760 3.806776 13 H 4.314005 4.844016 4.607765 4.977571 2.316388 14 H 6.556641 6.953301 7.044685 7.090878 4.607765 15 H 6.529682 7.097559 7.090878 6.805707 4.977571 16 H 6.643833 7.277715 6.953301 7.097559 4.844016 11 12 13 14 15 11 H 0.000000 12 H 2.397099 0.000000 13 H 3.806776 3.049246 0.000000 14 H 5.386490 3.494323 2.571781 0.000000 15 H 4.695760 2.406974 3.100882 1.771016 0.000000 16 H 5.314254 3.478993 2.571600 1.755206 1.772789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022416 3.048474 -0.284094 2 6 0 0.098075 1.552701 -0.346280 3 6 0 -0.022416 0.733100 0.709246 4 6 0 0.022416 -0.733100 0.709246 5 6 0 -0.098075 -1.552701 -0.346280 6 6 0 -0.022416 -3.048474 -0.284094 7 1 0 -0.944596 -3.514118 -0.655301 8 1 0 0.789684 -3.432681 -0.912963 9 1 0 0.146881 -3.399682 0.736950 10 1 0 -0.269128 -1.126492 -1.330660 11 1 0 0.151845 -1.188892 1.688741 12 1 0 -0.151845 1.188892 1.688741 13 1 0 0.269128 1.126492 -1.330660 14 1 0 -0.789684 3.432681 -0.912963 15 1 0 -0.146881 3.399682 0.736950 16 1 0 0.944596 3.514118 -0.655301 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1754086 1.3487982 1.2601243 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9277034270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001672 Ang= 0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003872 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.626079130 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0101 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 -0.000030595 -0.000550880 0.000707039 2 6 0.001034218 -0.000164487 -0.000913718 3 6 -0.000514401 -0.000113551 0.000488358 4 6 -0.000544484 0.000190461 -0.000428087 5 6 0.001143584 0.000006309 0.000789758 6 6 -0.000030540 0.000555320 -0.000703560 7 1 -0.000159471 0.000916456 0.000148952 8 1 -0.000867608 -0.001301496 0.000583499 9 1 0.001516950 -0.000333693 0.000545028 10 1 -0.002896554 0.000755594 -0.001043608 11 1 0.001868033 -0.000906220 0.000783130 12 1 0.001878620 0.000634092 -0.000996388 13 1 -0.002838675 -0.000339031 0.001370054 14 1 -0.000731356 0.001417633 -0.000492487 15 1 0.001477876 0.000116172 -0.000715492 16 1 -0.000305596 -0.000882677 -0.000122480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896554 RMS 0.001012632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168876 RMS 0.000883833 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00721 0.00756 0.01615 0.01616 Eigenvalues --- 0.02023 0.02034 0.02772 0.02828 0.07081 Eigenvalues --- 0.07085 0.07191 0.07200 0.15740 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16209 0.20536 0.22000 Eigenvalues --- 0.22001 0.22238 0.32301 0.32331 0.33579 Eigenvalues --- 0.33663 0.33676 0.33734 0.33975 0.34020 Eigenvalues --- 0.34305 0.34387 0.34421 0.35861 0.42641 Eigenvalues --- 0.56295 0.58577 RFO step: Lambda=-6.94551460D-04 EMin= 6.48793935D-06 Quartic linear search produced a step of -0.01414. Iteration 1 RMS(Cart)= 0.13308189 RMS(Int)= 0.06404039 Iteration 2 RMS(Cart)= 0.10107895 RMS(Int)= 0.01380526 Iteration 3 RMS(Cart)= 0.02712978 RMS(Int)= 0.00032020 Iteration 4 RMS(Cart)= 0.00045253 RMS(Int)= 0.00002793 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002793 ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83265 0.00062 0.00002 -0.00005 -0.00003 2.83263 R2 2.07233 0.00166 0.00006 0.00083 0.00088 2.07321 R3 2.06538 0.00164 0.00005 0.00031 0.00036 2.06574 R4 2.07443 0.00090 0.00003 0.00056 0.00059 2.07502 R5 2.53562 0.00126 0.00002 -0.00083 -0.00081 2.53481 R6 2.05270 0.00317 0.00009 0.00123 0.00132 2.05402 R7 2.77201 0.00068 0.00003 -0.00048 -0.00045 2.77156 R8 2.05617 0.00215 0.00006 0.00169 0.00175 2.05792 R9 2.53562 0.00126 0.00002 -0.00083 -0.00081 2.53481 R10 2.05617 0.00215 0.00006 0.00169 0.00175 2.05792 R11 2.83265 0.00062 0.00002 -0.00005 -0.00003 2.83263 R12 2.05270 0.00317 0.00009 0.00123 0.00132 2.05402 R13 2.07443 0.00090 0.00003 0.00056 0.00059 2.07502 R14 2.07233 0.00166 0.00006 0.00083 0.00088 2.07321 R15 2.06538 0.00164 0.00005 0.00031 0.00036 2.06574 A1 1.94249 -0.00003 0.00002 -0.00080 -0.00078 1.94171 A2 1.94682 0.00018 -0.00001 0.00138 0.00137 1.94819 A3 1.94641 -0.00035 -0.00003 -0.00023 -0.00026 1.94616 A4 1.88435 -0.00008 -0.00001 -0.00086 -0.00087 1.88347 A5 1.85415 0.00027 0.00003 0.00007 0.00010 1.85425 A6 1.88570 0.00003 0.00000 0.00039 0.00038 1.88609 A7 2.18017 -0.00062 -0.00005 0.00539 0.00532 2.18549 A8 2.02314 0.00026 0.00000 0.00441 0.00438 2.02752 A9 2.07986 0.00036 0.00006 -0.00986 -0.00983 2.07003 A10 2.22408 -0.00046 0.00005 -0.01993 -0.01995 2.20413 A11 2.05213 0.00025 -0.00003 0.00851 0.00840 2.06053 A12 2.00682 0.00022 -0.00002 0.01104 0.01094 2.01776 A13 2.22408 -0.00046 0.00005 -0.01993 -0.01995 2.20413 A14 2.00682 0.00022 -0.00002 0.01104 0.01094 2.01776 A15 2.05213 0.00025 -0.00003 0.00851 0.00840 2.06053 A16 2.18017 -0.00062 -0.00005 0.00539 0.00532 2.18549 A17 2.07986 0.00036 0.00006 -0.00986 -0.00983 2.07003 A18 2.02314 0.00026 0.00000 0.00441 0.00438 2.02752 A19 1.94641 -0.00035 -0.00003 -0.00023 -0.00026 1.94616 A20 1.94249 -0.00003 0.00002 -0.00080 -0.00078 1.94171 A21 1.94682 0.00018 -0.00001 0.00138 0.00137 1.94819 A22 1.85415 0.00027 0.00003 0.00007 0.00010 1.85425 A23 1.88570 0.00003 0.00000 0.00039 0.00038 1.88609 A24 1.88435 -0.00008 -0.00001 -0.00086 -0.00087 1.88347 D1 -2.10765 0.00005 0.00018 -0.02402 -0.02386 -2.13151 D2 1.03983 0.00008 0.00017 -0.01134 -0.01116 1.02867 D3 -0.00189 0.00004 0.00018 -0.02472 -0.02457 -0.02646 D4 -3.13760 0.00008 0.00016 -0.01205 -0.01186 3.13372 D5 2.10833 -0.00004 0.00015 -0.02343 -0.02330 2.08503 D6 -1.02738 -0.00001 0.00014 -0.01075 -0.01060 -1.03798 D7 3.12439 0.00000 0.00007 -0.02726 -0.02723 3.09717 D8 -0.03730 0.00009 0.00018 -0.05113 -0.05098 -0.08827 D9 -0.02326 -0.00004 0.00008 -0.04027 -0.04017 -0.06343 D10 3.09823 0.00005 0.00019 -0.06414 -0.06391 3.03432 D11 -0.27393 -0.00030 0.00109 -0.46980 -0.46872 -0.74265 D12 2.88731 -0.00038 0.00099 -0.44645 -0.44547 2.44185 D13 2.88731 -0.00038 0.00099 -0.44645 -0.44547 2.44185 D14 -0.23463 -0.00047 0.00088 -0.42310 -0.42221 -0.65684 D15 3.12439 0.00000 0.00007 -0.02726 -0.02723 3.09717 D16 -0.02326 -0.00004 0.00008 -0.04027 -0.04017 -0.06343 D17 -0.03730 0.00009 0.00018 -0.05113 -0.05098 -0.08827 D18 3.09823 0.00005 0.00019 -0.06414 -0.06391 3.03432 D19 2.10833 -0.00004 0.00015 -0.02343 -0.02330 2.08503 D20 -2.10765 0.00005 0.00018 -0.02402 -0.02386 -2.13151 D21 -0.00189 0.00004 0.00018 -0.02472 -0.02457 -0.02646 D22 -1.02738 -0.00001 0.00014 -0.01075 -0.01060 -1.03798 D23 1.03983 0.00008 0.00017 -0.01134 -0.01116 1.02867 D24 -3.13760 0.00008 0.00016 -0.01205 -0.01186 3.13372 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.825222 0.001800 NO RMS Displacement 0.250970 0.001200 NO Predicted change in Energy=-6.319635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024851 -0.012244 0.014980 2 6 0 0.041073 -0.191770 1.501692 3 6 0 1.114736 0.061933 2.264668 4 6 0 1.189326 -0.055312 3.724714 5 6 0 0.256459 0.344130 4.601901 6 6 0 0.333606 0.163789 6.087975 7 1 0 0.315401 1.128538 6.612044 8 1 0 -0.524892 -0.406159 6.464485 9 1 0 1.243734 -0.365041 6.382868 10 1 0 -0.625669 0.856221 4.226328 11 1 0 2.114626 -0.475072 4.116565 12 1 0 2.040642 0.347236 1.767448 13 1 0 -0.857525 -0.574524 1.978623 14 1 0 -0.829258 0.678484 -0.266879 15 1 0 0.912792 0.382377 -0.385088 16 1 0 -0.240865 -0.959981 -0.495758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498962 0.000000 3 C 2.522947 1.341362 0.000000 4 C 3.903615 2.505780 1.466644 0.000000 5 C 4.609337 3.153551 2.505780 1.341362 0.000000 6 C 6.086111 4.609337 3.903615 2.522947 1.498962 7 H 6.703612 5.285279 4.547116 3.240666 2.158574 8 H 6.480843 4.999560 4.532764 3.250843 2.154683 9 H 6.502597 5.030139 4.142284 2.676690 2.156265 10 H 4.341736 2.994407 2.740076 2.092060 1.086941 11 H 4.649148 3.349246 2.172021 1.089003 2.087925 12 H 2.732514 2.087925 1.089003 2.172021 3.349246 13 H 2.205765 1.086941 2.092060 2.740076 2.994407 14 H 1.097096 2.154683 3.250843 4.532764 4.999560 15 H 1.093140 2.156265 2.676690 4.142284 5.030139 16 H 1.098053 2.158574 3.240666 4.547116 5.285279 6 7 8 9 10 6 C 0.000000 7 H 1.098053 0.000000 8 H 1.097096 1.755893 0.000000 9 H 1.093140 1.773443 1.770986 0.000000 10 H 2.205765 2.579032 2.571596 3.104321 0.000000 11 H 2.732514 3.469322 3.533346 2.430368 3.048542 12 H 4.649148 5.201634 5.404787 4.737563 3.662563 13 H 4.341736 5.073930 4.501327 4.884316 2.674503 14 H 6.480843 6.988016 6.824980 7.043108 4.501327 15 H 6.502597 7.062116 7.043108 6.817139 4.884316 16 H 6.703612 7.429145 6.988016 7.062116 5.073930 11 12 13 14 15 11 H 0.000000 12 H 2.489983 0.000000 13 H 3.662563 3.048542 0.000000 14 H 5.404787 3.533346 2.571596 0.000000 15 H 4.737563 2.430368 3.104321 1.770986 0.000000 16 H 5.201634 3.469322 2.579032 1.755893 1.773443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064484 3.042372 -0.303670 2 6 0 0.256509 1.555771 -0.309305 3 6 0 -0.064484 0.730481 0.698222 4 6 0 0.064484 -0.730481 0.698222 5 6 0 -0.256509 -1.555771 -0.309305 6 6 0 -0.064484 -3.042372 -0.303670 7 1 0 -1.019130 -3.572033 -0.421277 8 1 0 0.570045 -3.364541 -1.138655 9 1 0 0.401143 -3.384882 0.624141 10 1 0 -0.708413 -1.134193 -1.203451 11 1 0 0.421398 -1.171507 1.627758 12 1 0 -0.421398 1.171507 1.627758 13 1 0 0.708413 1.134193 -1.203451 14 1 0 -0.570045 3.364541 -1.138655 15 1 0 -0.401143 3.384882 0.624141 16 1 0 1.019130 3.572033 -0.421277 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9272676 1.3431938 1.2671789 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.8302283425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.94D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000000 0.000000 0.009994 Ang= 1.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=28029734. 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) = -234.625688543 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0102 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 0.000429719 -0.001337110 -0.000262715 2 6 0.000291295 0.000736030 0.000976608 3 6 -0.000444771 -0.000361609 -0.000584090 4 6 -0.000319244 0.000417101 0.000627577 5 6 0.000070122 -0.000762280 -0.000997180 6 6 0.000644712 0.001259071 0.000201559 7 1 0.000011000 0.000676996 0.000197672 8 1 -0.000816722 -0.000877674 0.000038105 9 1 0.001278798 -0.000649551 0.000499917 10 1 -0.002809413 -0.000152044 -0.001473852 11 1 0.001809633 -0.001831884 0.001053058 12 1 0.001924068 0.001560697 -0.001265578 13 1 -0.002573706 0.000543032 0.001780256 14 1 -0.000680814 0.000986443 0.000047134 15 1 0.001294334 0.000462659 -0.000646379 16 1 -0.000109012 -0.000669878 -0.000192093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809413 RMS 0.001048069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002932156 RMS 0.001185472 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 DE= 3.91D-04 DEPred=-6.32D-04 R=-6.18D-01 Trust test=-6.18D-01 RLast= 9.05D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55668. Iteration 1 RMS(Cart)= 0.11472276 RMS(Int)= 0.01434255 Iteration 2 RMS(Cart)= 0.02725873 RMS(Int)= 0.00033591 Iteration 3 RMS(Cart)= 0.00047269 RMS(Int)= 0.00000693 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000693 ClnCor: largest displacement from symmetrization is 1.56D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83263 0.00094 0.00001 0.00000 0.00001 2.83264 R2 2.07321 0.00111 -0.00049 0.00000 -0.00049 2.07272 R3 2.06574 0.00151 -0.00020 0.00000 -0.00020 2.06554 R4 2.07502 0.00069 -0.00033 0.00000 -0.00033 2.07469 R5 2.53481 -0.00002 0.00045 0.00000 0.00045 2.53526 R6 2.05402 0.00272 -0.00074 0.00000 -0.00074 2.05328 R7 2.77156 0.00029 0.00025 0.00000 0.00025 2.77181 R8 2.05792 0.00262 -0.00098 0.00000 -0.00098 2.05694 R9 2.53481 -0.00002 0.00045 0.00000 0.00045 2.53526 R10 2.05792 0.00262 -0.00098 0.00000 -0.00098 2.05694 R11 2.83263 0.00094 0.00001 0.00000 0.00001 2.83264 R12 2.05402 0.00272 -0.00074 0.00000 -0.00074 2.05328 R13 2.07502 0.00069 -0.00033 0.00000 -0.00033 2.07469 R14 2.07321 0.00111 -0.00049 0.00000 -0.00049 2.07272 R15 2.06574 0.00151 -0.00020 0.00000 -0.00020 2.06554 A1 1.94171 -0.00046 0.00043 0.00000 0.00043 1.94214 A2 1.94819 0.00020 -0.00076 0.00000 -0.00076 1.94743 A3 1.94616 -0.00012 0.00014 0.00000 0.00014 1.94630 A4 1.88347 0.00004 0.00049 0.00000 0.00049 1.88396 A5 1.85425 0.00036 -0.00005 0.00000 -0.00005 1.85419 A6 1.88609 -0.00001 -0.00021 0.00000 -0.00021 1.88587 A7 2.18549 -0.00076 -0.00296 0.00000 -0.00296 2.18253 A8 2.02752 0.00080 -0.00244 0.00000 -0.00243 2.02509 A9 2.07003 -0.00003 0.00547 0.00000 0.00548 2.07551 A10 2.20413 -0.00293 0.01110 0.00000 0.01112 2.21525 A11 2.06053 0.00137 -0.00468 0.00000 -0.00466 2.05587 A12 2.01776 0.00158 -0.00609 0.00000 -0.00607 2.01169 A13 2.20413 -0.00293 0.01110 0.00000 0.01112 2.21525 A14 2.01776 0.00158 -0.00609 0.00000 -0.00607 2.01169 A15 2.06053 0.00137 -0.00468 0.00000 -0.00466 2.05587 A16 2.18549 -0.00076 -0.00296 0.00000 -0.00296 2.18253 A17 2.07003 -0.00003 0.00547 0.00000 0.00548 2.07551 A18 2.02752 0.00080 -0.00244 0.00000 -0.00243 2.02509 A19 1.94616 -0.00012 0.00014 0.00000 0.00014 1.94630 A20 1.94171 -0.00046 0.00043 0.00000 0.00043 1.94214 A21 1.94819 0.00020 -0.00076 0.00000 -0.00076 1.94743 A22 1.85425 0.00036 -0.00005 0.00000 -0.00005 1.85419 A23 1.88609 -0.00001 -0.00021 0.00000 -0.00021 1.88587 A24 1.88347 0.00004 0.00049 0.00000 0.00049 1.88396 D1 -2.13151 0.00031 0.01328 0.00000 0.01329 -2.11822 D2 1.02867 0.00007 0.00621 0.00000 0.00620 1.03488 D3 -0.02646 0.00019 0.01368 0.00000 0.01368 -0.01278 D4 3.13372 -0.00005 0.00660 0.00000 0.00660 3.14032 D5 2.08503 0.00024 0.01297 0.00000 0.01297 2.09800 D6 -1.03798 -0.00001 0.00590 0.00000 0.00589 -1.03208 D7 3.09717 0.00086 0.01516 0.00000 0.01517 3.11233 D8 -0.08827 0.00150 0.02838 0.00000 0.02838 -0.05989 D9 -0.06343 0.00112 0.02236 0.00000 0.02235 -0.04107 D10 3.03432 0.00175 0.03558 0.00000 0.03557 3.06989 D11 -0.74265 0.00176 0.26093 0.00000 0.26093 -0.48173 D12 2.44185 0.00114 0.24798 0.00000 0.24798 2.68983 D13 2.44185 0.00114 0.24798 0.00000 0.24798 2.68983 D14 -0.65684 0.00053 0.23504 0.00000 0.23503 -0.42181 D15 3.09717 0.00086 0.01516 0.00000 0.01517 3.11233 D16 -0.06343 0.00112 0.02236 0.00000 0.02235 -0.04107 D17 -0.08827 0.00150 0.02838 0.00000 0.02838 -0.05989 D18 3.03432 0.00175 0.03558 0.00000 0.03557 3.06989 D19 2.08503 0.00024 0.01297 0.00000 0.01297 2.09800 D20 -2.13151 0.00031 0.01328 0.00000 0.01329 -2.11822 D21 -0.02646 0.00019 0.01368 0.00000 0.01368 -0.01278 D22 -1.03798 -0.00001 0.00590 0.00000 0.00589 -1.03208 D23 1.02867 0.00007 0.00621 0.00000 0.00620 1.03488 D24 3.13372 -0.00005 0.00660 0.00000 0.00660 3.14032 Item Value Threshold Converged? Maximum Force 0.002932 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.451576 0.001800 NO RMS Displacement 0.139933 0.001200 NO Predicted change in Energy=-4.741248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016549 -0.006436 0.013050 2 6 0 0.021903 -0.112580 1.507763 3 6 0 1.121434 0.033333 2.262502 4 6 0 1.200274 -0.027994 3.725876 5 6 0 0.225521 0.268579 4.598683 6 6 0 0.341149 0.156829 6.089002 7 1 0 0.177601 1.125438 6.579296 8 1 0 -0.415078 -0.524943 6.496872 9 1 0 1.324911 -0.212988 6.389288 10 1 0 -0.726864 0.629409 4.220055 11 1 0 2.168395 -0.322391 4.126969 12 1 0 2.070336 0.188492 1.752293 13 1 0 -0.923633 -0.335560 1.994419 14 1 0 -0.707844 0.780473 -0.312427 15 1 0 0.969973 0.220276 -0.399383 16 1 0 -0.372195 -0.937334 -0.447692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498970 0.000000 3 C 2.521234 1.341600 0.000000 4 C 3.907198 2.513113 1.466778 0.000000 5 C 4.600245 3.120982 2.513113 1.341600 0.000000 6 C 6.088662 4.600245 3.907198 2.521234 1.498970 7 H 6.665915 5.222776 4.551728 3.243189 2.158549 8 H 6.516718 5.025157 4.538989 3.245726 2.154801 9 H 6.519095 5.053435 4.139135 2.672737 2.155652 10 H 4.313669 2.909937 2.757449 2.095293 1.086551 11 H 4.668848 3.392888 2.167696 1.088487 2.084830 12 H 2.723610 2.084830 1.088487 2.167696 3.392888 13 H 2.203848 1.086551 2.095293 2.757449 2.909937 14 H 1.096836 2.154801 3.245726 4.538989 5.025157 15 H 1.093035 2.155652 2.672737 4.139135 5.053435 16 H 1.097879 2.158549 3.243189 4.551728 5.222776 6 7 8 9 10 6 C 0.000000 7 H 1.097879 0.000000 8 H 1.096836 1.755510 0.000000 9 H 1.093035 1.773079 1.771003 0.000000 10 H 2.203848 2.574902 2.571699 3.102416 0.000000 11 H 2.723610 3.474676 3.511665 2.416924 3.049116 12 H 4.668848 5.268803 5.403453 4.713658 3.756140 13 H 4.313669 4.936430 4.535039 4.938204 2.433792 14 H 6.516718 6.956930 6.939480 7.073334 4.535039 15 H 6.519095 7.081606 7.073334 6.811737 4.938204 16 H 6.665915 7.344104 6.956930 7.081606 4.936430 11 12 13 14 15 11 H 0.000000 12 H 2.430989 0.000000 13 H 3.756140 3.049116 0.000000 14 H 5.403453 3.511665 2.571699 0.000000 15 H 4.713658 2.416924 3.102416 1.771003 0.000000 16 H 5.268803 3.474676 2.574902 1.755510 1.773079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040657 3.044059 -0.293900 2 6 0 0.170104 1.551192 -0.332652 3 6 0 -0.040657 0.732261 0.708897 4 6 0 0.040657 -0.732261 0.708897 5 6 0 -0.170104 -1.551192 -0.332652 6 6 0 -0.040657 -3.044059 -0.293900 7 1 0 -0.986318 -3.537109 -0.554600 8 1 0 0.700473 -3.398298 -1.020735 9 1 0 0.263177 -3.395685 0.695428 10 1 0 -0.468597 -1.123055 -1.285644 11 1 0 0.272168 -1.184631 1.671480 12 1 0 -0.272168 1.184631 1.671480 13 1 0 0.468597 1.123055 -1.285644 14 1 0 -0.700473 3.398298 -1.020735 15 1 0 -0.263177 3.395685 0.695428 16 1 0 0.986318 3.537109 -0.554600 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0196160 1.3492158 1.2640915 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9337368222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.62D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004476 Ang= 0.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005467 Ang= -0.63 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.626295404 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0102 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 0.000118221 -0.000787917 0.000346017 2 6 0.000633059 0.000076474 -0.000273188 3 6 -0.000437680 -0.000126564 0.000469902 4 6 -0.000465100 0.000192135 -0.000418517 5 6 0.000642190 -0.000169098 0.000200602 6 6 0.000190657 0.000765482 -0.000363599 7 1 -0.000091765 0.000814408 0.000139814 8 1 -0.000874272 -0.001116737 0.000379704 9 1 0.001393283 -0.000523206 0.000529783 10 1 -0.002671802 0.000674666 -0.001277554 11 1 0.001832481 -0.001262244 0.000827989 12 1 0.001889886 0.000991880 -0.001039864 13 1 -0.002579654 -0.000293241 0.001576464 14 1 -0.000741516 0.001234096 -0.000287734 15 1 0.001385316 0.000321390 -0.000687940 16 1 -0.000223303 -0.000791523 -0.000121880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671802 RMS 0.000954579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011268 RMS 0.000918710 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00697 0.00756 0.01611 0.01613 Eigenvalues --- 0.02023 0.02039 0.02820 0.02828 0.07052 Eigenvalues --- 0.07077 0.07138 0.07202 0.15226 0.15997 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16050 0.16122 0.20209 0.22000 Eigenvalues --- 0.22001 0.22322 0.32301 0.32334 0.33563 Eigenvalues --- 0.33579 0.33676 0.33715 0.33975 0.33999 Eigenvalues --- 0.34305 0.34414 0.34421 0.35956 0.41263 Eigenvalues --- 0.56295 0.57646 RFO step: Lambda=-1.84206676D-04 EMin= 1.52387909D-03 Quartic linear search produced a step of 0.02275. Iteration 1 RMS(Cart)= 0.01783508 RMS(Int)= 0.00016109 Iteration 2 RMS(Cart)= 0.00023638 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000207 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83264 0.00073 0.00000 0.00189 0.00189 2.83453 R2 2.07272 0.00144 0.00001 0.00335 0.00336 2.07608 R3 2.06554 0.00158 0.00000 0.00375 0.00375 2.06929 R4 2.07469 0.00080 0.00001 0.00183 0.00184 2.07653 R5 2.53526 0.00087 -0.00001 0.00095 0.00094 2.53619 R6 2.05328 0.00301 0.00001 0.00680 0.00682 2.06010 R7 2.77181 0.00004 0.00000 -0.00027 -0.00027 2.77154 R8 2.05694 0.00228 0.00002 0.00542 0.00544 2.06238 R9 2.53526 0.00087 -0.00001 0.00095 0.00094 2.53619 R10 2.05694 0.00228 0.00002 0.00542 0.00544 2.06238 R11 2.83264 0.00073 0.00000 0.00189 0.00189 2.83453 R12 2.05328 0.00301 0.00001 0.00680 0.00682 2.06010 R13 2.07469 0.00080 0.00001 0.00183 0.00184 2.07653 R14 2.07272 0.00144 0.00001 0.00335 0.00336 2.07608 R15 2.06554 0.00158 0.00000 0.00375 0.00375 2.06929 A1 1.94214 -0.00016 -0.00001 -0.00084 -0.00085 1.94129 A2 1.94743 0.00020 0.00001 0.00075 0.00077 1.94820 A3 1.94630 -0.00031 0.00000 -0.00132 -0.00132 1.94498 A4 1.88396 -0.00006 -0.00001 -0.00092 -0.00093 1.88303 A5 1.85419 0.00030 0.00000 0.00201 0.00201 1.85620 A6 1.88587 0.00005 0.00000 0.00040 0.00041 1.88628 A7 2.18253 -0.00059 0.00005 -0.00206 -0.00200 2.18053 A8 2.02509 0.00053 0.00004 0.00283 0.00287 2.02796 A9 2.07551 0.00006 -0.00010 -0.00076 -0.00086 2.07464 A10 2.21525 -0.00171 -0.00020 -0.00835 -0.00855 2.20670 A11 2.05587 0.00086 0.00009 0.00406 0.00414 2.06001 A12 2.01169 0.00085 0.00011 0.00446 0.00456 2.01625 A13 2.21525 -0.00171 -0.00020 -0.00835 -0.00855 2.20670 A14 2.01169 0.00085 0.00011 0.00446 0.00456 2.01625 A15 2.05587 0.00086 0.00009 0.00406 0.00414 2.06001 A16 2.18253 -0.00059 0.00005 -0.00206 -0.00200 2.18053 A17 2.07551 0.00006 -0.00010 -0.00076 -0.00086 2.07464 A18 2.02509 0.00053 0.00004 0.00283 0.00287 2.02796 A19 1.94630 -0.00031 0.00000 -0.00132 -0.00132 1.94498 A20 1.94214 -0.00016 -0.00001 -0.00084 -0.00085 1.94129 A21 1.94743 0.00020 0.00001 0.00075 0.00077 1.94820 A22 1.85419 0.00030 0.00000 0.00201 0.00201 1.85620 A23 1.88587 0.00005 0.00000 0.00040 0.00041 1.88628 A24 1.88396 -0.00006 -0.00001 -0.00092 -0.00093 1.88303 D1 -2.11822 0.00013 -0.00024 0.01255 0.01231 -2.10592 D2 1.03488 0.00009 -0.00011 0.01137 0.01126 1.04614 D3 -0.01278 0.00007 -0.00025 0.01131 0.01106 -0.00171 D4 3.14032 0.00003 -0.00012 0.01014 0.01002 -3.13285 D5 2.09800 0.00006 -0.00023 0.01143 0.01120 2.10920 D6 -1.03208 0.00002 -0.00011 0.01026 0.01015 -1.02193 D7 3.11233 0.00019 -0.00027 0.00231 0.00204 3.11437 D8 -0.05989 0.00042 -0.00051 0.00968 0.00917 -0.05072 D9 -0.04107 0.00024 -0.00041 0.00354 0.00313 -0.03794 D10 3.06989 0.00047 -0.00064 0.01091 0.01027 3.08016 D11 -0.48173 0.00019 -0.00473 -0.03001 -0.03473 -0.51646 D12 2.68983 -0.00004 -0.00449 -0.03722 -0.04171 2.64811 D13 2.68983 -0.00004 -0.00449 -0.03722 -0.04171 2.64811 D14 -0.42181 -0.00027 -0.00426 -0.04443 -0.04869 -0.47050 D15 3.11233 0.00019 -0.00027 0.00231 0.00204 3.11437 D16 -0.04107 0.00024 -0.00041 0.00354 0.00313 -0.03794 D17 -0.05989 0.00042 -0.00051 0.00968 0.00917 -0.05072 D18 3.06989 0.00047 -0.00064 0.01091 0.01027 3.08016 D19 2.09800 0.00006 -0.00023 0.01143 0.01120 2.10920 D20 -2.11822 0.00013 -0.00024 0.01255 0.01231 -2.10592 D21 -0.01278 0.00007 -0.00025 0.01131 0.01106 -0.00171 D22 -1.03208 0.00002 -0.00011 0.01026 0.01015 -1.02193 D23 1.03488 0.00009 -0.00011 0.01137 0.01126 1.04614 D24 3.14032 0.00003 -0.00012 0.01014 0.01002 -3.13285 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.061967 0.001800 NO RMS Displacement 0.017802 0.001200 NO Predicted change in Energy=-9.469049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020821 -0.007576 0.019211 2 6 0 0.026725 -0.121564 1.514088 3 6 0 1.129326 0.038297 2.262378 4 6 0 1.207332 -0.034043 3.725149 5 6 0 0.230841 0.276827 4.591780 6 6 0 0.336418 0.158624 6.083354 7 1 0 0.174652 1.127691 6.575509 8 1 0 -0.426918 -0.522711 6.483415 9 1 0 1.317724 -0.218465 6.389804 10 1 0 -0.715736 0.654561 4.204801 11 1 0 2.168826 -0.355182 4.129472 12 1 0 2.075201 0.220899 1.749488 13 1 0 -0.914595 -0.362176 2.008525 14 1 0 -0.718287 0.779860 -0.297702 15 1 0 0.963637 0.226734 -0.399130 16 1 0 -0.374991 -0.939170 -0.443577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499971 0.000000 3 C 2.521258 1.342097 0.000000 4 C 3.904233 2.508044 1.466634 0.000000 5 C 4.588312 3.110074 2.508044 1.342097 0.000000 6 C 6.076930 4.588312 3.904233 2.521258 1.499971 7 H 6.656732 5.215410 4.549866 3.246630 2.159238 8 H 6.497400 5.006088 4.533627 3.243085 2.156431 9 H 6.513113 5.044668 4.139694 2.673310 2.158592 10 H 4.294240 2.897163 2.749007 2.098197 1.090158 11 H 4.670079 3.388718 2.172884 1.091366 2.090203 12 H 2.727521 2.090203 1.091366 2.172884 3.388718 13 H 2.209512 1.090158 2.098197 2.749007 2.897163 14 H 1.098612 2.156431 3.243085 4.533627 5.006088 15 H 1.095020 2.158592 2.673310 4.139694 5.044668 16 H 1.098852 2.159238 3.246630 4.549866 5.215410 6 7 8 9 10 6 C 0.000000 7 H 1.098852 0.000000 8 H 1.098612 1.759033 0.000000 9 H 1.095020 1.775735 1.773445 0.000000 10 H 2.209512 2.576218 2.580982 3.109883 0.000000 11 H 2.727521 3.486938 3.508134 2.419125 3.057115 12 H 4.670079 5.265437 5.405887 4.722218 3.742452 13 H 4.294240 4.925799 4.504246 4.919299 2.428358 14 H 6.497400 6.939694 6.911232 7.061497 4.504246 15 H 6.513113 7.076709 7.061497 6.812724 4.919299 16 H 6.656732 7.337683 6.939694 7.076709 4.925799 11 12 13 14 15 11 H 0.000000 12 H 2.450502 0.000000 13 H 3.742452 3.057115 0.000000 14 H 5.405887 3.508134 2.580982 0.000000 15 H 4.722218 2.419125 3.109883 1.773445 0.000000 16 H 5.265437 3.486938 2.576218 1.759033 1.775735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045403 3.038126 -0.300177 2 6 0 0.180456 1.544531 -0.329315 3 6 0 -0.045403 0.731910 0.714647 4 6 0 0.045403 -0.731910 0.714647 5 6 0 -0.180456 -1.544531 -0.329315 6 6 0 -0.045403 -3.038126 -0.300177 7 1 0 -0.992137 -3.532147 -0.559241 8 1 0 0.695297 -3.384944 -1.033681 9 1 0 0.265589 -3.395992 0.686881 10 1 0 -0.495910 -1.108289 -1.277274 11 1 0 0.303635 -1.187032 1.672384 12 1 0 -0.303635 1.187032 1.672384 13 1 0 0.495910 1.108289 -1.277274 14 1 0 -0.695297 3.384944 -1.033681 15 1 0 -0.265589 3.395992 0.686881 16 1 0 0.992137 3.532147 -0.559241 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8403328 1.3545312 1.2685526 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9338075812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.66D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000869 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=28029734. 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) = -234.626402657 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.000058059 -0.000162869 -0.000023882 2 6 0.000092196 -0.000017453 -0.000046191 3 6 0.000002135 0.000089010 -0.000453328 4 6 0.000040449 -0.000092103 0.000450904 5 6 0.000098367 0.000003612 0.000035344 6 6 -0.000030924 0.000169332 0.000028947 7 1 -0.000016928 0.000088810 -0.000035262 8 1 -0.000167612 -0.000262263 0.000144142 9 1 0.000227275 -0.000060211 0.000039171 10 1 -0.000356703 0.000128527 -0.000240933 11 1 0.000229847 -0.000142537 0.000208194 12 1 0.000222996 0.000109646 -0.000233969 13 1 -0.000341996 -0.000077779 0.000280702 14 1 -0.000143276 0.000284844 -0.000126446 15 1 0.000227689 0.000027166 -0.000065067 16 1 -0.000025454 -0.000085732 0.000037675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453328 RMS 0.000177602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637961 RMS 0.000187022 Search for a local minimum. Step number 8 out of a maximum of 73 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 4 6 5 7 8 DE= -1.07D-04 DEPred=-9.47D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 1.2613D-01 2.9096D-01 Trust test= 1.13D+00 RLast= 9.70D-02 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00196 0.00662 0.00756 0.01608 0.01610 Eigenvalues --- 0.02023 0.02027 0.02814 0.02828 0.07040 Eigenvalues --- 0.07080 0.07139 0.07211 0.14932 0.15884 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16150 0.18778 0.21966 Eigenvalues --- 0.22000 0.22001 0.32098 0.32301 0.33253 Eigenvalues --- 0.33579 0.33676 0.33713 0.33970 0.33975 Eigenvalues --- 0.34305 0.34390 0.34421 0.35117 0.39114 Eigenvalues --- 0.56295 0.57054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.59467144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18285 -0.18285 Iteration 1 RMS(Cart)= 0.01132733 RMS(Int)= 0.00007476 Iteration 2 RMS(Cart)= 0.00008083 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 8.38D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83453 0.00018 0.00035 0.00031 0.00066 2.83519 R2 2.07608 0.00033 0.00061 0.00058 0.00119 2.07727 R3 2.06929 0.00024 0.00069 0.00019 0.00088 2.07017 R4 2.07653 0.00007 0.00034 -0.00009 0.00024 2.07677 R5 2.53619 0.00018 0.00017 0.00028 0.00045 2.53664 R6 2.06010 0.00044 0.00125 0.00029 0.00153 2.06163 R7 2.77154 0.00064 -0.00005 0.00215 0.00210 2.77364 R8 2.06238 0.00032 0.00099 0.00008 0.00107 2.06345 R9 2.53619 0.00018 0.00017 0.00028 0.00045 2.53664 R10 2.06238 0.00032 0.00099 0.00008 0.00107 2.06345 R11 2.83453 0.00018 0.00035 0.00031 0.00066 2.83519 R12 2.06010 0.00044 0.00125 0.00029 0.00153 2.06163 R13 2.07653 0.00007 0.00034 -0.00009 0.00024 2.07677 R14 2.07608 0.00033 0.00061 0.00058 0.00119 2.07727 R15 2.06929 0.00024 0.00069 0.00019 0.00088 2.07017 A1 1.94129 0.00009 -0.00015 0.00102 0.00087 1.94216 A2 1.94820 -0.00005 0.00014 -0.00072 -0.00058 1.94762 A3 1.94498 -0.00010 -0.00024 -0.00053 -0.00077 1.94421 A4 1.88303 -0.00002 -0.00017 -0.00005 -0.00022 1.88281 A5 1.85620 0.00005 0.00037 0.00033 0.00070 1.85690 A6 1.88628 0.00004 0.00007 -0.00002 0.00005 1.88633 A7 2.18053 -0.00002 -0.00037 -0.00001 -0.00038 2.18015 A8 2.02796 0.00010 0.00053 0.00000 0.00052 2.02849 A9 2.07464 -0.00008 -0.00016 0.00002 -0.00014 2.07451 A10 2.20670 -0.00043 -0.00156 0.00018 -0.00139 2.20531 A11 2.06001 0.00012 0.00076 -0.00073 0.00003 2.06004 A12 2.01625 0.00032 0.00083 0.00057 0.00140 2.01765 A13 2.20670 -0.00043 -0.00156 0.00018 -0.00139 2.20531 A14 2.01625 0.00032 0.00083 0.00057 0.00140 2.01765 A15 2.06001 0.00012 0.00076 -0.00073 0.00003 2.06004 A16 2.18053 -0.00002 -0.00037 -0.00001 -0.00038 2.18015 A17 2.07464 -0.00008 -0.00016 0.00002 -0.00014 2.07451 A18 2.02796 0.00010 0.00053 0.00000 0.00052 2.02849 A19 1.94498 -0.00010 -0.00024 -0.00053 -0.00077 1.94421 A20 1.94129 0.00009 -0.00015 0.00102 0.00087 1.94216 A21 1.94820 -0.00005 0.00014 -0.00072 -0.00058 1.94762 A22 1.85620 0.00005 0.00037 0.00033 0.00070 1.85690 A23 1.88628 0.00004 0.00007 -0.00002 0.00005 1.88633 A24 1.88303 -0.00002 -0.00017 -0.00005 -0.00022 1.88281 D1 -2.10592 0.00006 0.00225 0.00523 0.00748 -2.09844 D2 1.04614 0.00004 0.00206 0.00473 0.00679 1.05293 D3 -0.00171 0.00006 0.00202 0.00538 0.00741 0.00569 D4 -3.13285 0.00004 0.00183 0.00489 0.00672 -3.12613 D5 2.10920 0.00001 0.00205 0.00449 0.00654 2.11574 D6 -1.02193 -0.00001 0.00186 0.00399 0.00585 -1.01608 D7 3.11437 0.00002 0.00037 0.00035 0.00073 3.11509 D8 -0.05072 0.00006 0.00168 0.00138 0.00306 -0.04766 D9 -0.03794 0.00003 0.00057 0.00086 0.00143 -0.03651 D10 3.08016 0.00008 0.00188 0.00189 0.00376 3.08392 D11 -0.51646 0.00008 -0.00635 0.02209 0.01574 -0.50072 D12 2.64811 0.00004 -0.00763 0.02110 0.01347 2.66158 D13 2.64811 0.00004 -0.00763 0.02110 0.01347 2.66158 D14 -0.47050 0.00000 -0.00890 0.02011 0.01120 -0.45930 D15 3.11437 0.00002 0.00037 0.00035 0.00073 3.11509 D16 -0.03794 0.00003 0.00057 0.00086 0.00143 -0.03651 D17 -0.05072 0.00006 0.00168 0.00138 0.00306 -0.04766 D18 3.08016 0.00008 0.00188 0.00189 0.00376 3.08392 D19 2.10920 0.00001 0.00205 0.00449 0.00654 2.11574 D20 -2.10592 0.00006 0.00225 0.00523 0.00748 -2.09844 D21 -0.00171 0.00006 0.00202 0.00538 0.00741 0.00569 D22 -1.02193 -0.00001 0.00186 0.00399 0.00585 -1.01608 D23 1.04614 0.00004 0.00206 0.00473 0.00679 1.05293 D24 -3.13285 0.00004 0.00183 0.00489 0.00672 -3.12613 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.031318 0.001800 NO RMS Displacement 0.011340 0.001200 NO Predicted change in Energy=-6.880515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021896 -0.006973 0.020143 2 6 0 0.026891 -0.116702 1.515650 3 6 0 1.132295 0.036676 2.261584 4 6 0 1.210574 -0.032874 3.725589 5 6 0 0.230128 0.272004 4.590249 6 6 0 0.335169 0.158189 6.082554 7 1 0 0.158079 1.126144 6.571902 8 1 0 -0.418031 -0.534664 6.483773 9 1 0 1.322400 -0.202995 6.390790 10 1 0 -0.719926 0.640450 4.200557 11 1 0 2.173774 -0.347900 4.132186 12 1 0 2.078710 0.213003 1.746294 13 1 0 -0.916202 -0.347644 2.013099 14 1 0 -0.707869 0.790411 -0.299159 15 1 0 0.965895 0.210762 -0.400510 16 1 0 -0.390655 -0.935282 -0.438136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500320 0.000000 3 C 2.521532 1.342334 0.000000 4 C 3.905123 2.508379 1.467745 0.000000 5 C 4.585544 3.105730 2.508379 1.342334 0.000000 6 C 6.075163 4.585544 3.905123 2.521532 1.500320 7 H 6.651459 5.208413 4.551360 3.248472 2.159096 8 H 6.497222 5.005487 4.533962 3.242179 2.157836 9 H 6.513885 5.045075 4.140522 2.672965 2.158849 10 H 4.287454 2.887861 2.748614 2.098997 1.090970 11 H 4.673981 3.392465 2.175253 1.091933 2.090900 12 H 2.727734 2.090900 1.091933 2.175253 3.392465 13 H 2.210818 1.090970 2.098997 2.748614 2.887861 14 H 1.099242 2.157836 3.242179 4.533962 5.005487 15 H 1.095485 2.158849 2.672965 4.140522 5.045075 16 H 1.098981 2.159096 3.248472 4.551360 5.208413 6 7 8 9 10 6 C 0.000000 7 H 1.098981 0.000000 8 H 1.099242 1.760101 0.000000 9 H 1.095485 1.776248 1.774190 0.000000 10 H 2.210818 2.574893 2.585558 3.111208 0.000000 11 H 2.727734 3.491139 3.504611 2.418084 3.058596 12 H 4.673981 5.273438 5.407072 4.724024 3.746796 13 H 4.287454 4.910073 4.502230 4.918988 2.408283 14 H 6.497222 6.933546 6.917224 7.061463 4.502230 15 H 6.513885 7.078491 7.061463 6.813226 4.918988 16 H 6.651459 7.327430 6.933546 7.078491 4.910073 11 12 13 14 15 11 H 0.000000 12 H 2.452780 0.000000 13 H 3.746796 3.058596 0.000000 14 H 5.407072 3.504611 2.585558 0.000000 15 H 4.724024 2.418084 3.111208 1.774190 0.000000 16 H 5.273438 3.491139 2.574893 1.760101 1.776248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044184 3.037260 -0.301708 2 6 0 0.175259 1.542943 -0.329955 3 6 0 -0.044184 0.732541 0.717401 4 6 0 0.044184 -0.732541 0.717401 5 6 0 -0.175259 -1.542943 -0.329955 6 6 0 -0.044184 -3.037260 -0.301708 7 1 0 -0.988644 -3.527802 -0.575792 8 1 0 0.707380 -3.385500 -1.024352 9 1 0 0.250638 -3.397380 0.689998 10 1 0 -0.481349 -1.103748 -1.280550 11 1 0 0.296343 -1.190048 1.676266 12 1 0 -0.296343 1.190048 1.676266 13 1 0 0.481349 1.103748 -1.280550 14 1 0 -0.707380 3.385500 -1.024352 15 1 0 -0.250638 3.397380 0.689998 16 1 0 0.988644 3.527802 -0.575792 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7918309 1.3557854 1.2688760 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9065761652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.65D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000286 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=28029734. 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) = -234.626408143 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -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 -0.000026230 0.000023942 -0.000013380 2 6 -0.000031202 -0.000039253 0.000024792 3 6 0.000035134 0.000093654 -0.000106722 4 6 0.000033097 -0.000098610 0.000102838 5 6 -0.000027820 0.000043540 -0.000021432 6 6 -0.000027725 -0.000020023 0.000016451 7 1 -0.000012269 -0.000049130 -0.000021529 8 1 0.000059036 0.000027390 -0.000018351 9 1 -0.000053877 0.000022764 -0.000023464 10 1 0.000137448 0.000021853 0.000051966 11 1 -0.000105090 0.000063393 -0.000051535 12 1 -0.000106629 -0.000048016 0.000063586 13 1 0.000126114 -0.000040996 -0.000066968 14 1 0.000056165 -0.000035757 0.000011793 15 1 -0.000053597 -0.000014958 0.000029581 16 1 -0.000002555 0.000050206 0.000022373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137448 RMS 0.000056761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130809 RMS 0.000044666 Search for a local minimum. Step number 9 out of a maximum of 73 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 4 3 6 5 7 8 9 DE= -5.49D-06 DEPred=-6.88D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 2.1213D-01 1.1131D-01 Trust test= 7.97D-01 RLast= 3.71D-02 DXMaxT set to 1.26D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00213 0.00570 0.00756 0.01609 0.01609 Eigenvalues --- 0.02022 0.02060 0.02828 0.02985 0.07054 Eigenvalues --- 0.07086 0.07127 0.07208 0.14769 0.15755 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16120 0.18094 0.22000 Eigenvalues --- 0.22001 0.22035 0.32258 0.32301 0.33140 Eigenvalues --- 0.33579 0.33676 0.33710 0.33951 0.33975 Eigenvalues --- 0.34305 0.34402 0.34421 0.34962 0.40014 Eigenvalues --- 0.56295 0.57048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.56353695D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68261 0.40322 -0.08583 Iteration 1 RMS(Cart)= 0.00656790 RMS(Int)= 0.00001985 Iteration 2 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 5.72D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83519 -0.00005 -0.00005 0.00004 0.00000 2.83519 R2 2.07727 -0.00006 -0.00009 0.00010 0.00001 2.07728 R3 2.07017 -0.00006 0.00004 -0.00004 0.00000 2.07017 R4 2.07677 -0.00005 0.00008 -0.00013 -0.00005 2.07672 R5 2.53664 -0.00005 -0.00006 0.00000 -0.00006 2.53659 R6 2.06163 -0.00013 0.00010 -0.00011 -0.00001 2.06162 R7 2.77364 0.00003 -0.00069 0.00093 0.00025 2.77388 R8 2.06345 -0.00013 0.00013 -0.00015 -0.00002 2.06343 R9 2.53664 -0.00005 -0.00006 0.00000 -0.00006 2.53659 R10 2.06345 -0.00013 0.00013 -0.00015 -0.00002 2.06343 R11 2.83519 -0.00005 -0.00005 0.00004 0.00000 2.83519 R12 2.06163 -0.00013 0.00010 -0.00011 -0.00001 2.06162 R13 2.07677 -0.00005 0.00008 -0.00013 -0.00005 2.07672 R14 2.07727 -0.00006 -0.00009 0.00010 0.00001 2.07728 R15 2.07017 -0.00006 0.00004 -0.00004 0.00000 2.07017 A1 1.94216 0.00001 -0.00035 0.00037 0.00002 1.94218 A2 1.94762 -0.00001 0.00025 -0.00029 -0.00004 1.94758 A3 1.94421 0.00000 0.00013 -0.00018 -0.00005 1.94417 A4 1.88281 -0.00001 -0.00001 -0.00008 -0.00009 1.88272 A5 1.85690 0.00000 -0.00005 0.00013 0.00008 1.85698 A6 1.88633 0.00001 0.00002 0.00007 0.00009 1.88642 A7 2.18015 0.00003 -0.00005 0.00026 0.00021 2.18036 A8 2.02849 -0.00002 0.00008 0.00015 0.00023 2.02872 A9 2.07451 -0.00001 -0.00003 -0.00041 -0.00044 2.07406 A10 2.20531 0.00001 -0.00029 -0.00074 -0.00104 2.20427 A11 2.06004 0.00000 0.00035 0.00007 0.00041 2.06046 A12 2.01765 -0.00001 -0.00005 0.00067 0.00061 2.01826 A13 2.20531 0.00001 -0.00029 -0.00074 -0.00104 2.20427 A14 2.01765 -0.00001 -0.00005 0.00067 0.00061 2.01826 A15 2.06004 0.00000 0.00035 0.00007 0.00041 2.06046 A16 2.18015 0.00003 -0.00005 0.00026 0.00021 2.18036 A17 2.07451 -0.00001 -0.00003 -0.00041 -0.00044 2.07406 A18 2.02849 -0.00002 0.00008 0.00015 0.00023 2.02872 A19 1.94421 0.00000 0.00013 -0.00018 -0.00005 1.94417 A20 1.94216 0.00001 -0.00035 0.00037 0.00002 1.94218 A21 1.94762 -0.00001 0.00025 -0.00029 -0.00004 1.94758 A22 1.85690 0.00000 -0.00005 0.00013 0.00008 1.85698 A23 1.88633 0.00001 0.00002 0.00007 0.00009 1.88642 A24 1.88281 -0.00001 -0.00001 -0.00008 -0.00009 1.88272 D1 -2.09844 0.00001 -0.00132 0.00276 0.00145 -2.09699 D2 1.05293 0.00002 -0.00119 0.00288 0.00169 1.05462 D3 0.00569 0.00001 -0.00140 0.00272 0.00131 0.00701 D4 -3.12613 0.00001 -0.00127 0.00283 0.00156 -3.12457 D5 2.11574 0.00001 -0.00111 0.00248 0.00136 2.11710 D6 -1.01608 0.00002 -0.00098 0.00259 0.00161 -1.01447 D7 3.11509 -0.00002 -0.00006 -0.00075 -0.00080 3.11429 D8 -0.04766 -0.00005 -0.00018 -0.00140 -0.00158 -0.04924 D9 -0.03651 -0.00003 -0.00019 -0.00086 -0.00105 -0.03756 D10 3.08392 -0.00005 -0.00031 -0.00151 -0.00183 3.08210 D11 -0.50072 -0.00006 -0.00798 -0.00537 -0.01335 -0.51407 D12 2.66158 -0.00004 -0.00786 -0.00473 -0.01259 2.64899 D13 2.66158 -0.00004 -0.00786 -0.00473 -0.01259 2.64899 D14 -0.45930 -0.00001 -0.00774 -0.00409 -0.01183 -0.47112 D15 3.11509 -0.00002 -0.00006 -0.00075 -0.00080 3.11429 D16 -0.03651 -0.00003 -0.00019 -0.00086 -0.00105 -0.03756 D17 -0.04766 -0.00005 -0.00018 -0.00140 -0.00158 -0.04924 D18 3.08392 -0.00005 -0.00031 -0.00151 -0.00183 3.08210 D19 2.11574 0.00001 -0.00111 0.00248 0.00136 2.11710 D20 -2.09844 0.00001 -0.00132 0.00276 0.00145 -2.09699 D21 0.00569 0.00001 -0.00140 0.00272 0.00131 0.00701 D22 -1.01608 0.00002 -0.00098 0.00259 0.00161 -1.01447 D23 1.05293 0.00002 -0.00119 0.00288 0.00169 1.05462 D24 -3.12613 0.00001 -0.00127 0.00283 0.00156 -3.12457 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.023527 0.001800 NO RMS Displacement 0.006567 0.001200 NO Predicted change in Energy=-1.526276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022724 -0.007229 0.020756 2 6 0 0.028123 -0.120858 1.515901 3 6 0 1.132880 0.038152 2.261560 4 6 0 1.210939 -0.034419 3.725560 5 6 0 0.231909 0.275941 4.589826 6 6 0 0.334323 0.158567 6.082036 7 1 0 0.162377 1.126596 6.573007 8 1 0 -0.423469 -0.530625 6.480930 9 1 0 1.318971 -0.209166 6.390789 10 1 0 -0.714773 0.652272 4.199484 11 1 0 2.172027 -0.355878 4.132087 12 1 0 2.078153 0.221148 1.746523 13 1 0 -0.912718 -0.360094 2.013680 14 1 0 -0.713475 0.787174 -0.295687 15 1 0 0.963412 0.217361 -0.400173 16 1 0 -0.386619 -0.936339 -0.439715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500318 0.000000 3 C 2.521642 1.342304 0.000000 4 C 3.904898 2.507811 1.467874 0.000000 5 C 4.584913 3.106122 2.507811 1.342304 0.000000 6 C 6.074050 4.584913 3.904898 2.521642 1.500318 7 H 6.652203 5.210421 4.551391 3.248907 2.159040 8 H 6.493719 5.002335 4.533080 3.241847 2.157856 9 H 6.512929 5.043671 4.140813 2.673136 2.158819 10 H 4.286682 2.889852 2.747092 2.098694 1.090963 11 H 4.673492 3.390574 2.175766 1.091921 2.091119 12 H 2.728390 2.091119 1.091921 2.175766 3.390574 13 H 2.210961 1.090963 2.098694 2.747092 2.889852 14 H 1.099250 2.157856 3.241847 4.533080 5.002335 15 H 1.095485 2.158819 2.673136 4.140813 5.043671 16 H 1.098953 2.159040 3.248907 4.551391 5.210421 6 7 8 9 10 6 C 0.000000 7 H 1.098953 0.000000 8 H 1.099250 1.760134 0.000000 9 H 1.095485 1.776280 1.774135 0.000000 10 H 2.210961 2.574487 2.586329 3.111271 0.000000 11 H 2.728390 3.492064 3.504882 2.418877 3.058517 12 H 4.673492 5.271146 5.407206 4.725540 3.742101 13 H 4.286682 4.914625 4.497196 4.915516 2.416983 14 H 6.493719 6.932625 6.909648 7.059213 4.497196 15 H 6.512929 7.077683 7.059213 6.813626 4.915516 16 H 6.652203 7.330441 6.932625 7.077683 4.914625 11 12 13 14 15 11 H 0.000000 12 H 2.456153 0.000000 13 H 3.742101 3.058517 0.000000 14 H 5.407206 3.504882 2.586329 0.000000 15 H 4.725540 2.418877 3.111271 1.774135 0.000000 16 H 5.271146 3.492064 2.574487 1.760134 1.776280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045467 3.036685 -0.302799 2 6 0 0.179807 1.542617 -0.328692 3 6 0 -0.045467 0.732528 0.717628 4 6 0 0.045467 -0.732528 0.717628 5 6 0 -0.179807 -1.542617 -0.328692 6 6 0 -0.045467 -3.036685 -0.302799 7 1 0 -0.990497 -3.528846 -0.571857 8 1 0 0.702625 -3.382621 -1.030147 9 1 0 0.255965 -3.397184 0.686780 10 1 0 -0.493874 -1.102969 -1.276463 11 1 0 0.304047 -1.189843 1.674859 12 1 0 -0.304047 1.189843 1.674859 13 1 0 0.493874 1.102969 -1.276463 14 1 0 -0.702625 3.382621 -1.030147 15 1 0 -0.255965 3.397184 0.686780 16 1 0 0.990497 3.528846 -0.571857 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7736293 1.3560129 1.2693437 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9111094829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.66D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000295 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=28029734. 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) = -234.626409392 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -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 -0.000005352 0.000012849 -0.000023695 2 6 -0.000043556 -0.000011647 0.000055479 3 6 0.000020036 0.000033396 -0.000034834 4 6 0.000018820 -0.000036218 0.000032623 5 6 -0.000047405 0.000018253 -0.000050302 6 6 -0.000004438 -0.000012138 0.000024252 7 1 -0.000012234 -0.000044715 -0.000009902 8 1 0.000056707 0.000035092 -0.000027978 9 1 -0.000053223 0.000024143 -0.000019347 10 1 0.000117026 -0.000023483 0.000044848 11 1 -0.000077696 0.000044840 -0.000044482 12 1 -0.000077822 -0.000033545 0.000053334 13 1 0.000113370 0.000006749 -0.000057962 14 1 0.000053853 -0.000043122 0.000021685 15 1 -0.000053618 -0.000016383 0.000025429 16 1 -0.000004469 0.000045929 0.000010852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117026 RMS 0.000043850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125611 RMS 0.000037813 Search for a local minimum. Step number 10 out of a maximum of 73 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 4 6 5 7 8 9 10 DE= -1.25D-06 DEPred=-1.53D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 2.1213D-01 7.8303D-02 Trust test= 8.18D-01 RLast= 2.61D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00325 0.00505 0.00756 0.01609 0.01615 Eigenvalues --- 0.02022 0.02057 0.02828 0.02963 0.07086 Eigenvalues --- 0.07108 0.07131 0.07208 0.14809 0.15926 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16022 0.16096 0.17997 0.22000 Eigenvalues --- 0.22001 0.22019 0.32301 0.32332 0.33566 Eigenvalues --- 0.33579 0.33676 0.33706 0.33975 0.33979 Eigenvalues --- 0.34305 0.34421 0.34425 0.36161 0.39352 Eigenvalues --- 0.56295 0.57498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.59970388D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14547 -0.05729 -0.12515 0.03697 Iteration 1 RMS(Cart)= 0.00165834 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.00D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83519 -0.00003 -0.00001 -0.00007 -0.00008 2.83511 R2 2.07728 -0.00007 -0.00002 -0.00013 -0.00015 2.07713 R3 2.07017 -0.00006 -0.00006 -0.00006 -0.00012 2.07005 R4 2.07672 -0.00004 -0.00005 -0.00006 -0.00011 2.07661 R5 2.53659 -0.00007 0.00000 -0.00008 -0.00008 2.53651 R6 2.06162 -0.00013 -0.00012 -0.00013 -0.00025 2.06137 R7 2.77388 -0.00005 0.00023 -0.00025 -0.00002 2.77386 R8 2.06343 -0.00010 -0.00011 -0.00012 -0.00023 2.06320 R9 2.53659 -0.00007 0.00000 -0.00008 -0.00008 2.53651 R10 2.06343 -0.00010 -0.00011 -0.00012 -0.00023 2.06320 R11 2.83519 -0.00003 -0.00001 -0.00007 -0.00008 2.83511 R12 2.06162 -0.00013 -0.00012 -0.00013 -0.00025 2.06137 R13 2.07672 -0.00004 -0.00005 -0.00006 -0.00011 2.07661 R14 2.07728 -0.00007 -0.00002 -0.00013 -0.00015 2.07713 R15 2.07017 -0.00006 -0.00006 -0.00006 -0.00012 2.07005 A1 1.94218 -0.00001 0.00011 -0.00016 -0.00005 1.94214 A2 1.94758 0.00000 -0.00008 0.00006 -0.00003 1.94756 A3 1.94417 0.00001 -0.00003 0.00009 0.00007 1.94423 A4 1.88272 0.00000 0.00000 -0.00007 -0.00007 1.88265 A5 1.85698 -0.00001 0.00000 -0.00001 -0.00001 1.85697 A6 1.88642 0.00000 0.00000 0.00008 0.00008 1.88650 A7 2.18036 0.00002 0.00007 -0.00001 0.00006 2.18042 A8 2.02872 -0.00001 -0.00003 0.00004 0.00001 2.02872 A9 2.07406 -0.00001 -0.00004 -0.00002 -0.00007 2.07400 A10 2.20427 0.00000 0.00004 -0.00021 -0.00016 2.20411 A11 2.06046 0.00001 -0.00009 0.00022 0.00013 2.06059 A12 2.01826 -0.00001 0.00004 -0.00001 0.00003 2.01830 A13 2.20427 0.00000 0.00004 -0.00021 -0.00016 2.20411 A14 2.01826 -0.00001 0.00004 -0.00001 0.00003 2.01830 A15 2.06046 0.00001 -0.00009 0.00022 0.00013 2.06059 A16 2.18036 0.00002 0.00007 -0.00001 0.00006 2.18042 A17 2.07406 -0.00001 -0.00004 -0.00002 -0.00007 2.07400 A18 2.02872 -0.00001 -0.00003 0.00004 0.00001 2.02872 A19 1.94417 0.00001 -0.00003 0.00009 0.00007 1.94423 A20 1.94218 -0.00001 0.00011 -0.00016 -0.00005 1.94214 A21 1.94758 0.00000 -0.00008 0.00006 -0.00003 1.94756 A22 1.85698 -0.00001 0.00000 -0.00001 -0.00001 1.85697 A23 1.88642 0.00000 0.00000 0.00008 0.00008 1.88650 A24 1.88272 0.00000 0.00000 -0.00007 -0.00007 1.88265 D1 -2.09699 0.00002 0.00041 0.00203 0.00244 -2.09455 D2 1.05462 0.00001 0.00043 0.00182 0.00225 1.05687 D3 0.00701 0.00001 0.00044 0.00187 0.00230 0.00931 D4 -3.12457 0.00000 0.00045 0.00166 0.00211 -3.12246 D5 2.11710 0.00002 0.00036 0.00208 0.00244 2.11954 D6 -1.01447 0.00001 0.00037 0.00187 0.00224 -1.01223 D7 3.11429 -0.00001 -0.00013 -0.00013 -0.00026 3.11403 D8 -0.04924 -0.00001 -0.00030 -0.00012 -0.00042 -0.04966 D9 -0.03756 0.00000 -0.00014 0.00008 -0.00006 -0.03762 D10 3.08210 -0.00001 -0.00031 0.00010 -0.00022 3.08188 D11 -0.51407 0.00000 0.00073 0.00004 0.00077 -0.51330 D12 2.64899 0.00001 0.00090 0.00003 0.00093 2.64992 D13 2.64899 0.00001 0.00090 0.00003 0.00093 2.64992 D14 -0.47112 0.00001 0.00107 0.00001 0.00108 -0.47005 D15 3.11429 -0.00001 -0.00013 -0.00013 -0.00026 3.11403 D16 -0.03756 0.00000 -0.00014 0.00008 -0.00006 -0.03762 D17 -0.04924 -0.00001 -0.00030 -0.00012 -0.00042 -0.04966 D18 3.08210 -0.00001 -0.00031 0.00010 -0.00022 3.08188 D19 2.11710 0.00002 0.00036 0.00208 0.00244 2.11954 D20 -2.09699 0.00002 0.00041 0.00203 0.00244 -2.09455 D21 0.00701 0.00001 0.00044 0.00187 0.00230 0.00931 D22 -1.01447 0.00001 0.00037 0.00187 0.00224 -1.01223 D23 1.05462 0.00001 0.00043 0.00182 0.00225 1.05687 D24 -3.12457 0.00000 0.00045 0.00166 0.00211 -3.12246 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005681 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-2.407307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022926 -0.007215 0.021063 2 6 0 0.028318 -0.120796 1.516154 3 6 0 1.133242 0.037985 2.261537 4 6 0 1.211321 -0.034306 3.725540 5 6 0 0.232063 0.275854 4.589554 6 6 0 0.334088 0.158585 6.081754 7 1 0 0.159370 1.126015 6.572795 8 1 0 -0.422026 -0.532617 6.480138 9 1 0 1.319466 -0.206688 6.390872 10 1 0 -0.714543 0.651730 4.198960 11 1 0 2.172461 -0.355133 4.132118 12 1 0 2.078468 0.220348 1.746450 13 1 0 -0.912354 -0.359595 2.014171 14 1 0 -0.711680 0.788931 -0.295080 15 1 0 0.963534 0.214838 -0.400290 16 1 0 -0.389467 -0.935333 -0.439170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500274 0.000000 3 C 2.521605 1.342261 0.000000 4 C 3.904772 2.507661 1.467864 0.000000 5 C 4.584349 3.105581 2.507661 1.342261 0.000000 6 C 6.073460 4.584349 3.904772 2.521605 1.500274 7 H 6.651514 5.209735 4.551832 3.249586 2.159005 8 H 6.492687 5.001355 4.532222 3.240980 2.157723 9 H 6.512777 5.043542 4.140766 2.673089 2.158712 10 H 4.285716 2.888959 2.746742 2.098505 1.090830 11 H 4.673493 3.390506 2.175681 1.091799 2.091060 12 H 2.728480 2.091060 1.091799 2.175681 3.390506 13 H 2.210822 1.090830 2.098505 2.746742 2.888959 14 H 1.099171 2.157723 3.240980 4.532222 5.001355 15 H 1.095422 2.158712 2.673089 4.140766 5.043542 16 H 1.098895 2.159005 3.249586 4.551832 5.209735 6 7 8 9 10 6 C 0.000000 7 H 1.098895 0.000000 8 H 1.099171 1.760019 0.000000 9 H 1.095422 1.776236 1.773977 0.000000 10 H 2.210822 2.573668 2.586894 3.111037 0.000000 11 H 2.728480 3.493313 3.503721 2.419009 3.058272 12 H 4.673493 5.272265 5.406222 4.725367 3.741898 13 H 4.285716 4.912910 4.496134 4.915274 2.415618 14 H 6.492687 6.931094 6.908978 7.058241 4.496134 15 H 6.512777 7.078195 7.058241 6.813534 4.915274 16 H 6.651514 7.329258 6.931094 7.078195 4.912910 11 12 13 14 15 11 H 0.000000 12 H 2.455896 0.000000 13 H 3.741898 3.058272 0.000000 14 H 5.406222 3.503721 2.586894 0.000000 15 H 4.725367 2.419009 3.111037 1.773977 0.000000 16 H 5.272265 3.493313 2.573668 1.760019 1.776236 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045355 3.036391 -0.303090 2 6 0 0.179676 1.542360 -0.328588 3 6 0 -0.045355 0.732529 0.717930 4 6 0 0.045355 -0.732529 0.717930 5 6 0 -0.179676 -1.542360 -0.328588 6 6 0 -0.045355 -3.036391 -0.303090 7 1 0 -0.989570 -3.528492 -0.574869 8 1 0 0.704626 -3.381863 -1.028593 9 1 0 0.253591 -3.397316 0.687018 10 1 0 -0.493317 -1.102471 -1.276236 11 1 0 0.303319 -1.189896 1.675163 12 1 0 -0.303319 1.189896 1.675163 13 1 0 0.493317 1.102471 -1.276236 14 1 0 -0.704626 3.381863 -1.028593 15 1 0 -0.253591 3.397316 0.687018 16 1 0 0.989570 3.528492 -0.574869 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7685427 1.3563089 1.2695447 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9229575912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.66D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.626409779 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -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 0.000004398 -0.000001885 -0.000003663 2 6 -0.000011124 -0.000004496 0.000004128 3 6 -0.000000842 0.000003142 0.000024871 4 6 -0.000004088 -0.000002784 -0.000024590 5 6 -0.000010754 0.000006085 -0.000002883 6 6 0.000005008 0.000001202 0.000003128 7 1 -0.000007735 -0.000015305 0.000001147 8 1 0.000013044 0.000003345 -0.000004935 9 1 -0.000016109 0.000008849 -0.000003929 10 1 0.000035396 -0.000001229 0.000018655 11 1 -0.000015196 0.000012561 -0.000010456 12 1 -0.000015569 -0.000010327 0.000012207 13 1 0.000032870 -0.000003730 -0.000022540 14 1 0.000012899 -0.000005229 0.000003458 15 1 -0.000016668 -0.000006468 0.000005795 16 1 -0.000005530 0.000016268 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035396 RMS 0.000012552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037741 RMS 0.000012525 Search for a local minimum. Step number 11 out of a maximum of 73 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 4 6 5 7 8 9 10 11 DE= -3.87D-07 DEPred=-2.41D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.25D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00249 0.00348 0.00756 0.01607 0.01609 Eigenvalues --- 0.02022 0.02063 0.02828 0.02944 0.07072 Eigenvalues --- 0.07086 0.07133 0.07208 0.15454 0.15923 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16028 0.16174 0.19945 0.21967 Eigenvalues --- 0.22000 0.22001 0.32301 0.32356 0.33579 Eigenvalues --- 0.33591 0.33676 0.33741 0.33924 0.33975 Eigenvalues --- 0.34305 0.34421 0.34502 0.36165 0.37534 Eigenvalues --- 0.56295 0.57955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.88556245D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63897 -0.58646 -0.03526 -0.02147 0.00423 Iteration 1 RMS(Cart)= 0.00156299 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.76D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83511 -0.00001 -0.00005 0.00004 -0.00001 2.83509 R2 2.07713 -0.00001 -0.00009 0.00006 -0.00003 2.07711 R3 2.07005 -0.00002 -0.00008 0.00002 -0.00006 2.06999 R4 2.07661 -0.00001 -0.00008 0.00001 -0.00006 2.07655 R5 2.53651 -0.00001 -0.00005 0.00004 -0.00001 2.53649 R6 2.06137 -0.00004 -0.00016 0.00003 -0.00013 2.06124 R7 2.77386 -0.00002 0.00004 -0.00005 -0.00002 2.77384 R8 2.06320 -0.00002 -0.00015 0.00006 -0.00009 2.06311 R9 2.53651 -0.00001 -0.00005 0.00004 -0.00001 2.53649 R10 2.06320 -0.00002 -0.00015 0.00006 -0.00009 2.06311 R11 2.83511 -0.00001 -0.00005 0.00004 -0.00001 2.83509 R12 2.06137 -0.00004 -0.00016 0.00003 -0.00013 2.06124 R13 2.07661 -0.00001 -0.00008 0.00001 -0.00006 2.07655 R14 2.07713 -0.00001 -0.00009 0.00006 -0.00003 2.07711 R15 2.07005 -0.00002 -0.00008 0.00002 -0.00006 2.06999 A1 1.94214 0.00000 -0.00001 -0.00001 -0.00002 1.94212 A2 1.94756 0.00000 -0.00003 0.00002 -0.00002 1.94754 A3 1.94423 0.00001 0.00003 0.00005 0.00008 1.94432 A4 1.88265 0.00000 -0.00005 -0.00004 -0.00009 1.88256 A5 1.85697 -0.00001 0.00000 -0.00002 -0.00002 1.85695 A6 1.88650 0.00000 0.00006 0.00000 0.00006 1.88656 A7 2.18042 0.00000 0.00005 -0.00003 0.00002 2.18044 A8 2.02872 -0.00001 0.00001 -0.00005 -0.00004 2.02869 A9 2.07400 0.00000 -0.00006 0.00009 0.00002 2.07402 A10 2.20411 0.00003 -0.00015 0.00026 0.00012 2.20423 A11 2.06059 -0.00001 0.00009 -0.00013 -0.00004 2.06055 A12 2.01830 -0.00002 0.00006 -0.00013 -0.00008 2.01822 A13 2.20411 0.00003 -0.00015 0.00026 0.00012 2.20423 A14 2.01830 -0.00002 0.00006 -0.00013 -0.00008 2.01822 A15 2.06059 -0.00001 0.00009 -0.00013 -0.00004 2.06055 A16 2.18042 0.00000 0.00005 -0.00003 0.00002 2.18044 A17 2.07400 0.00000 -0.00006 0.00009 0.00002 2.07402 A18 2.02872 -0.00001 0.00001 -0.00005 -0.00004 2.02869 A19 1.94423 0.00001 0.00003 0.00005 0.00008 1.94432 A20 1.94214 0.00000 -0.00001 -0.00001 -0.00002 1.94212 A21 1.94756 0.00000 -0.00003 0.00002 -0.00002 1.94754 A22 1.85697 -0.00001 0.00000 -0.00002 -0.00002 1.85695 A23 1.88650 0.00000 0.00006 0.00000 0.00006 1.88656 A24 1.88265 0.00000 -0.00005 -0.00004 -0.00009 1.88256 D1 -2.09455 0.00001 0.00171 0.00094 0.00265 -2.09190 D2 1.05687 0.00001 0.00159 0.00081 0.00240 1.05927 D3 0.00931 0.00000 0.00162 0.00089 0.00251 0.01182 D4 -3.12246 0.00000 0.00150 0.00076 0.00226 -3.12019 D5 2.11954 0.00001 0.00170 0.00094 0.00263 2.12217 D6 -1.01223 0.00001 0.00158 0.00081 0.00239 -1.00984 D7 3.11403 0.00000 -0.00021 -0.00014 -0.00034 3.11369 D8 -0.04966 -0.00001 -0.00034 -0.00009 -0.00042 -0.05008 D9 -0.03762 0.00000 -0.00008 -0.00001 -0.00009 -0.03771 D10 3.08188 0.00000 -0.00021 0.00004 -0.00017 3.08171 D11 -0.51330 0.00000 0.00021 0.00019 0.00040 -0.51290 D12 2.64992 0.00000 0.00034 0.00014 0.00048 2.65040 D13 2.64992 0.00000 0.00034 0.00014 0.00048 2.65040 D14 -0.47005 0.00000 0.00047 0.00009 0.00055 -0.46949 D15 3.11403 0.00000 -0.00021 -0.00014 -0.00034 3.11369 D16 -0.03762 0.00000 -0.00008 -0.00001 -0.00009 -0.03771 D17 -0.04966 -0.00001 -0.00034 -0.00009 -0.00042 -0.05008 D18 3.08188 0.00000 -0.00021 0.00004 -0.00017 3.08171 D19 2.11954 0.00001 0.00170 0.00094 0.00263 2.12217 D20 -2.09455 0.00001 0.00171 0.00094 0.00265 -2.09190 D21 0.00931 0.00000 0.00162 0.00089 0.00251 0.01182 D22 -1.01223 0.00001 0.00158 0.00081 0.00239 -1.00984 D23 1.05687 0.00001 0.00159 0.00081 0.00240 1.05927 D24 -3.12246 0.00000 0.00150 0.00076 0.00226 -3.12019 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004857 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-1.198173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022907 -0.007264 0.021019 2 6 0 0.028293 -0.120922 1.516098 3 6 0 1.133178 0.037814 2.261537 4 6 0 1.211284 -0.034127 3.725546 5 6 0 0.232064 0.275982 4.589611 6 6 0 0.334118 0.158630 6.081795 7 1 0 0.156800 1.125418 6.573095 8 1 0 -0.420246 -0.534647 6.479851 9 1 0 1.320328 -0.204245 6.390978 10 1 0 -0.714587 0.651638 4.199109 11 1 0 2.172506 -0.354578 4.132097 12 1 0 2.078435 0.219792 1.746470 13 1 0 -0.912402 -0.359496 2.014027 14 1 0 -0.709606 0.790681 -0.295012 15 1 0 0.964017 0.212298 -0.400473 16 1 0 -0.391942 -0.934369 -0.439183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500266 0.000000 3 C 2.521603 1.342254 0.000000 4 C 3.904800 2.507720 1.467855 0.000000 5 C 4.584459 3.105727 2.507720 1.342254 0.000000 6 C 6.073548 4.584459 3.904800 2.521603 1.500266 7 H 6.651689 5.209904 4.552552 3.250387 2.159031 8 H 6.492497 5.001120 4.531557 3.240155 2.157692 9 H 6.513022 5.043882 4.140761 2.673080 2.158671 10 H 4.285908 2.889164 2.746853 2.098455 1.090760 11 H 4.673481 3.390530 2.175584 1.091751 2.090990 12 H 2.728438 2.090990 1.091751 2.175584 3.390530 13 H 2.210734 1.090760 2.098455 2.746853 2.889164 14 H 1.099157 2.157692 3.240155 4.531557 5.001120 15 H 1.095392 2.158671 2.673080 4.140761 5.043882 16 H 1.098861 2.159031 3.250387 4.552552 5.209904 6 7 8 9 10 6 C 0.000000 7 H 1.098861 0.000000 8 H 1.099157 1.759969 0.000000 9 H 1.095392 1.776223 1.773884 0.000000 10 H 2.210734 2.572857 2.587604 3.110901 0.000000 11 H 2.728438 3.494557 3.502390 2.418956 3.058147 12 H 4.673481 5.273438 5.405319 4.725038 3.742044 13 H 4.285908 4.912562 4.496274 4.915983 2.415804 14 H 6.492497 6.930628 6.909341 7.057830 4.496274 15 H 6.513022 7.079268 7.057830 6.813536 4.915983 16 H 6.651689 7.329112 6.930628 7.079268 4.912562 11 12 13 14 15 11 H 0.000000 12 H 2.455598 0.000000 13 H 3.742044 3.058147 0.000000 14 H 5.405319 3.502390 2.587604 0.000000 15 H 4.725038 2.418956 3.110901 1.773884 0.000000 16 H 5.273438 3.494557 2.572857 1.759969 1.776223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045223 3.036437 -0.303057 2 6 0 0.179712 1.542429 -0.328591 3 6 0 -0.045223 0.732533 0.717888 4 6 0 0.045223 -0.732533 0.717888 5 6 0 -0.179712 -1.542429 -0.328591 6 6 0 -0.045223 -3.036437 -0.303057 7 1 0 -0.988577 -3.528694 -0.577394 8 1 0 0.706718 -3.381612 -1.026649 9 1 0 0.251295 -3.397487 0.687702 10 1 0 -0.493154 -1.102645 -1.276274 11 1 0 0.302832 -1.189867 1.675177 12 1 0 -0.302832 1.189867 1.675177 13 1 0 0.493154 1.102645 -1.276274 14 1 0 -0.706718 3.381612 -1.026649 15 1 0 -0.251295 3.397487 0.687702 16 1 0 0.988577 3.528694 -0.577394 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7697846 1.3562621 1.2695066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9235892093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.66D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.626409908 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -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 0.000007342 -0.000004376 0.000005142 2 6 0.000004129 0.000004802 -0.000010681 3 6 -0.000008084 -0.000005036 0.000037366 4 6 -0.000011440 0.000006454 -0.000036255 5 6 0.000004574 -0.000005435 0.000010185 6 6 0.000007268 0.000003315 -0.000005973 7 1 -0.000002016 0.000000054 0.000002791 8 1 -0.000003996 -0.000002847 -0.000001064 9 1 0.000002092 -0.000000806 0.000002765 10 1 -0.000008981 0.000004357 -0.000002368 11 1 0.000011080 -0.000003384 0.000002784 12 1 0.000011066 0.000001775 -0.000004045 13 1 -0.000009190 -0.000003037 0.000003402 14 1 -0.000003398 0.000003384 0.000001485 15 1 0.000001861 0.000000519 -0.000002990 16 1 -0.000002305 0.000000260 -0.000002545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037366 RMS 0.000009214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027447 RMS 0.000005386 Search for a local minimum. Step number 12 out of a maximum of 73 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 4 6 5 7 8 9 10 11 12 DE= -1.29D-07 DEPred=-1.20D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.69D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00238 0.00316 0.00756 0.01607 0.01609 Eigenvalues --- 0.02022 0.02060 0.02828 0.02931 0.07060 Eigenvalues --- 0.07086 0.07140 0.07208 0.15448 0.15800 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16028 0.16188 0.19215 0.21968 Eigenvalues --- 0.22000 0.22001 0.32301 0.32359 0.33579 Eigenvalues --- 0.33601 0.33676 0.33748 0.33922 0.33975 Eigenvalues --- 0.34305 0.34421 0.34516 0.36197 0.39918 Eigenvalues --- 0.56295 0.58277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.36052287D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22967 -0.37237 0.11483 0.02321 0.00466 Iteration 1 RMS(Cart)= 0.00025286 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.45D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83509 0.00000 0.00001 -0.00001 -0.00001 2.83509 R2 2.07711 0.00000 0.00001 0.00000 0.00001 2.07712 R3 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 R4 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R5 2.53649 0.00000 0.00001 0.00000 0.00001 2.53650 R6 2.06124 0.00001 0.00000 0.00003 0.00003 2.06126 R7 2.77384 -0.00003 -0.00002 -0.00007 -0.00009 2.77376 R8 2.06311 0.00001 0.00001 0.00002 0.00003 2.06314 R9 2.53649 0.00000 0.00001 0.00000 0.00001 2.53650 R10 2.06311 0.00001 0.00001 0.00002 0.00003 2.06314 R11 2.83509 0.00000 0.00001 -0.00001 -0.00001 2.83509 R12 2.06124 0.00001 0.00000 0.00003 0.00003 2.06126 R13 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R14 2.07711 0.00000 0.00001 0.00000 0.00001 2.07712 R15 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 A1 1.94212 -0.00001 0.00000 -0.00004 -0.00004 1.94208 A2 1.94754 0.00000 0.00000 0.00003 0.00003 1.94757 A3 1.94432 0.00000 0.00001 0.00001 0.00002 1.94434 A4 1.88256 0.00000 -0.00001 0.00001 0.00000 1.88256 A5 1.85695 0.00000 -0.00001 -0.00001 -0.00002 1.85693 A6 1.88656 0.00000 0.00000 0.00001 0.00001 1.88657 A7 2.18044 0.00000 -0.00001 0.00000 -0.00001 2.18043 A8 2.02869 0.00000 -0.00002 0.00001 -0.00001 2.02868 A9 2.07402 0.00000 0.00003 0.00000 0.00002 2.07404 A10 2.20423 0.00001 0.00009 -0.00001 0.00008 2.20430 A11 2.06055 0.00000 -0.00004 0.00001 -0.00003 2.06052 A12 2.01822 -0.00001 -0.00005 0.00000 -0.00005 2.01817 A13 2.20423 0.00001 0.00009 -0.00001 0.00008 2.20430 A14 2.01822 -0.00001 -0.00005 0.00000 -0.00005 2.01817 A15 2.06055 0.00000 -0.00004 0.00001 -0.00003 2.06052 A16 2.18044 0.00000 -0.00001 0.00000 -0.00001 2.18043 A17 2.07402 0.00000 0.00003 0.00000 0.00002 2.07404 A18 2.02869 0.00000 -0.00002 0.00001 -0.00001 2.02868 A19 1.94432 0.00000 0.00001 0.00001 0.00002 1.94434 A20 1.94212 -0.00001 0.00000 -0.00004 -0.00004 1.94208 A21 1.94754 0.00000 0.00000 0.00003 0.00003 1.94757 A22 1.85695 0.00000 -0.00001 -0.00001 -0.00002 1.85693 A23 1.88656 0.00000 0.00000 0.00001 0.00001 1.88657 A24 1.88256 0.00000 -0.00001 0.00001 0.00000 1.88256 D1 -2.09190 0.00000 0.00018 0.00005 0.00024 -2.09166 D2 1.05927 0.00000 0.00015 0.00008 0.00023 1.05950 D3 0.01182 0.00000 0.00018 0.00005 0.00023 0.01205 D4 -3.12019 0.00000 0.00014 0.00007 0.00022 -3.11997 D5 2.12217 0.00000 0.00019 0.00008 0.00027 2.12244 D6 -1.00984 0.00000 0.00016 0.00011 0.00026 -1.00958 D7 3.11369 0.00000 -0.00002 0.00002 0.00000 3.11368 D8 -0.05008 0.00000 -0.00001 -0.00001 -0.00002 -0.05010 D9 -0.03771 0.00000 0.00001 -0.00001 0.00000 -0.03771 D10 3.08171 0.00000 0.00003 -0.00004 -0.00001 3.08169 D11 -0.51290 0.00000 0.00028 -0.00005 0.00023 -0.51266 D12 2.65040 0.00000 0.00027 -0.00001 0.00025 2.65065 D13 2.65040 0.00000 0.00027 -0.00001 0.00025 2.65065 D14 -0.46949 0.00000 0.00025 0.00002 0.00027 -0.46922 D15 3.11369 0.00000 -0.00002 0.00002 0.00000 3.11368 D16 -0.03771 0.00000 0.00001 -0.00001 0.00000 -0.03771 D17 -0.05008 0.00000 -0.00001 -0.00001 -0.00002 -0.05010 D18 3.08171 0.00000 0.00003 -0.00004 -0.00001 3.08169 D19 2.12217 0.00000 0.00019 0.00008 0.00027 2.12244 D20 -2.09190 0.00000 0.00018 0.00005 0.00024 -2.09166 D21 0.01182 0.00000 0.00018 0.00005 0.00023 0.01205 D22 -1.00984 0.00000 0.00016 0.00011 0.00026 -1.00958 D23 1.05927 0.00000 0.00015 0.00008 0.00023 1.05950 D24 -3.12019 0.00000 0.00014 0.00007 0.00022 -3.11997 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-4.182994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0992 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4679 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0918 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5003 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0908 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0992 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2751 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.5857 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4011 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.8628 -DE/DX = 0.0 ! ! A5 A(14,1,16) 106.3954 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.0919 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9301 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.2351 -DE/DX = 0.0 ! ! A9 A(3,2,13) 118.8326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.2929 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.0606 -DE/DX = 0.0 ! ! A12 A(4,3,12) 115.6354 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.2929 -DE/DX = 0.0 ! ! A14 A(3,4,11) 115.6354 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.0606 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.9301 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.8326 -DE/DX = 0.0 ! ! A18 A(6,5,10) 116.2351 -DE/DX = 0.0 ! ! A19 A(5,6,7) 111.4011 -DE/DX = 0.0 ! ! A20 A(5,6,8) 111.2751 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.5857 -DE/DX = 0.0 ! ! A22 A(7,6,8) 106.3954 -DE/DX = 0.0 ! ! A23 A(7,6,9) 108.0919 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.8628 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -119.857 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 60.6917 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.6774 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) -178.7739 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 121.5917 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -57.8597 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.4011 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -2.8694 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) -2.1607 -DE/DX = 0.0 ! ! D10 D(13,2,3,12) 176.5688 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -29.3869 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 151.8566 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) 151.8566 -DE/DX = 0.0 ! ! D14 D(12,3,4,11) -26.8999 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.4011 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) -2.1607 -DE/DX = 0.0 ! ! D17 D(11,4,5,6) -2.8694 -DE/DX = 0.0 ! ! D18 D(11,4,5,10) 176.5688 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 121.5917 -DE/DX = 0.0 ! ! D20 D(4,5,6,8) -119.857 -DE/DX = 0.0 ! ! D21 D(4,5,6,9) 0.6774 -DE/DX = 0.0 ! ! D22 D(10,5,6,7) -57.8597 -DE/DX = 0.0 ! ! D23 D(10,5,6,8) 60.6917 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) -178.7739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022907 -0.007264 0.021019 2 6 0 0.028293 -0.120922 1.516098 3 6 0 1.133178 0.037814 2.261537 4 6 0 1.211284 -0.034127 3.725546 5 6 0 0.232064 0.275982 4.589611 6 6 0 0.334118 0.158630 6.081795 7 1 0 0.156800 1.125418 6.573095 8 1 0 -0.420246 -0.534647 6.479851 9 1 0 1.320328 -0.204245 6.390978 10 1 0 -0.714587 0.651638 4.199109 11 1 0 2.172506 -0.354578 4.132097 12 1 0 2.078435 0.219792 1.746470 13 1 0 -0.912402 -0.359496 2.014027 14 1 0 -0.709606 0.790681 -0.295012 15 1 0 0.964017 0.212298 -0.400473 16 1 0 -0.391942 -0.934369 -0.439183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500266 0.000000 3 C 2.521603 1.342254 0.000000 4 C 3.904800 2.507720 1.467855 0.000000 5 C 4.584459 3.105727 2.507720 1.342254 0.000000 6 C 6.073548 4.584459 3.904800 2.521603 1.500266 7 H 6.651689 5.209904 4.552552 3.250387 2.159031 8 H 6.492497 5.001120 4.531557 3.240155 2.157692 9 H 6.513022 5.043882 4.140761 2.673080 2.158671 10 H 4.285908 2.889164 2.746853 2.098455 1.090760 11 H 4.673481 3.390530 2.175584 1.091751 2.090990 12 H 2.728438 2.090990 1.091751 2.175584 3.390530 13 H 2.210734 1.090760 2.098455 2.746853 2.889164 14 H 1.099157 2.157692 3.240155 4.531557 5.001120 15 H 1.095392 2.158671 2.673080 4.140761 5.043882 16 H 1.098861 2.159031 3.250387 4.552552 5.209904 6 7 8 9 10 6 C 0.000000 7 H 1.098861 0.000000 8 H 1.099157 1.759969 0.000000 9 H 1.095392 1.776223 1.773884 0.000000 10 H 2.210734 2.572857 2.587604 3.110901 0.000000 11 H 2.728438 3.494557 3.502390 2.418956 3.058147 12 H 4.673481 5.273438 5.405319 4.725038 3.742044 13 H 4.285908 4.912562 4.496274 4.915983 2.415804 14 H 6.492497 6.930628 6.909341 7.057830 4.496274 15 H 6.513022 7.079268 7.057830 6.813536 4.915983 16 H 6.651689 7.329112 6.930628 7.079268 4.912562 11 12 13 14 15 11 H 0.000000 12 H 2.455598 0.000000 13 H 3.742044 3.058147 0.000000 14 H 5.405319 3.502390 2.587604 0.000000 15 H 4.725038 2.418956 3.110901 1.773884 0.000000 16 H 5.273438 3.494557 2.572857 1.759969 1.776223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045223 3.036437 -0.303057 2 6 0 0.179712 1.542429 -0.328591 3 6 0 -0.045223 0.732533 0.717888 4 6 0 0.045223 -0.732533 0.717888 5 6 0 -0.179712 -1.542429 -0.328591 6 6 0 -0.045223 -3.036437 -0.303057 7 1 0 -0.988577 -3.528694 -0.577394 8 1 0 0.706718 -3.381612 -1.026649 9 1 0 0.251295 -3.397487 0.687702 10 1 0 -0.493154 -1.102645 -1.276274 11 1 0 0.302832 -1.189867 1.675177 12 1 0 -0.302832 1.189867 1.675177 13 1 0 0.493154 1.102645 -1.276274 14 1 0 -0.706718 3.381612 -1.026649 15 1 0 -0.251295 3.397487 0.687702 16 1 0 0.988577 3.528694 -0.577394 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7697846 1.3562621 1.2695066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18277 -10.18277 -10.17965 -10.17965 -10.17935 Alpha occ. eigenvalues -- -10.17903 -0.80440 -0.76554 -0.70773 -0.64604 Alpha occ. eigenvalues -- -0.57785 -0.51988 -0.46979 -0.43746 -0.40872 Alpha occ. eigenvalues -- -0.40597 -0.39961 -0.39063 -0.36645 -0.34157 Alpha occ. eigenvalues -- -0.33578 -0.28857 -0.21054 Alpha virt. eigenvalues -- -0.01001 0.08820 0.11525 0.11967 0.12286 Alpha virt. eigenvalues -- 0.14841 0.15441 0.17369 0.17653 0.17826 Alpha virt. eigenvalues -- 0.19612 0.21069 0.25525 0.27824 0.36544 Alpha virt. eigenvalues -- 0.37030 0.46141 0.48429 0.51356 0.53856 Alpha virt. eigenvalues -- 0.54936 0.57382 0.59103 0.60625 0.62073 Alpha virt. eigenvalues -- 0.63854 0.67377 0.67739 0.71564 0.72705 Alpha virt. eigenvalues -- 0.74407 0.77339 0.78097 0.84495 0.87295 Alpha virt. eigenvalues -- 0.87997 0.88965 0.90386 0.90875 0.91860 Alpha virt. eigenvalues -- 0.92725 0.95287 0.96114 0.98573 1.00009 Alpha virt. eigenvalues -- 1.12537 1.19641 1.23501 1.26382 1.30862 Alpha virt. eigenvalues -- 1.39494 1.42948 1.45028 1.55129 1.60904 Alpha virt. eigenvalues -- 1.66231 1.76942 1.79970 1.80409 1.89543 Alpha virt. eigenvalues -- 1.92716 1.94242 1.98006 1.99407 2.12068 Alpha virt. eigenvalues -- 2.12370 2.18246 2.20537 2.28785 2.28879 Alpha virt. eigenvalues -- 2.31352 2.36058 2.40949 2.44152 2.44280 Alpha virt. eigenvalues -- 2.53669 2.69971 2.71813 2.81891 2.93459 Alpha virt. eigenvalues -- 3.11834 4.09763 4.14251 4.18508 4.31180 Alpha virt. eigenvalues -- 4.38316 4.51060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101892 0.365001 -0.021597 0.005454 0.000235 -0.000001 2 C 0.365001 4.863473 0.685825 -0.035561 -0.015769 0.000235 3 C -0.021597 0.685825 4.840372 0.408652 -0.035561 0.005454 4 C 0.005454 -0.035561 0.408652 4.840372 0.685825 -0.021597 5 C 0.000235 -0.015769 -0.035561 0.685825 4.863473 0.365001 6 C -0.000001 0.000235 0.005454 -0.021597 0.365001 5.101892 7 H 0.000000 0.000011 -0.000164 -0.001327 -0.032040 0.367593 8 H 0.000000 -0.000006 -0.000094 -0.000930 -0.029545 0.365605 9 H 0.000000 0.000008 0.000103 -0.005334 -0.036161 0.373395 10 H -0.000108 0.005561 -0.011631 -0.044088 0.361485 -0.057176 11 H -0.000166 0.004858 -0.044003 0.353297 -0.053476 -0.011327 12 H -0.011327 -0.053476 0.353297 -0.044003 0.004858 -0.000166 13 H -0.057176 0.361485 -0.044088 -0.011631 0.005561 -0.000108 14 H 0.365605 -0.029545 -0.000930 -0.000094 -0.000006 0.000000 15 H 0.373395 -0.036161 -0.005334 0.000103 0.000008 0.000000 16 H 0.367593 -0.032040 -0.001327 -0.000164 0.000011 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000108 -0.000166 -0.011327 2 C 0.000011 -0.000006 0.000008 0.005561 0.004858 -0.053476 3 C -0.000164 -0.000094 0.000103 -0.011631 -0.044003 0.353297 4 C -0.001327 -0.000930 -0.005334 -0.044088 0.353297 -0.044003 5 C -0.032040 -0.029545 -0.036161 0.361485 -0.053476 0.004858 6 C 0.367593 0.365605 0.373395 -0.057176 -0.011327 -0.000166 7 H 0.577162 -0.037736 -0.028137 -0.000256 0.000203 0.000007 8 H -0.037736 0.577177 -0.028619 -0.000966 0.000086 0.000000 9 H -0.028137 -0.028619 0.560203 0.004634 0.007404 -0.000004 10 H -0.000256 -0.000966 0.004634 0.609487 0.007114 0.000099 11 H 0.000203 0.000086 0.007404 0.007114 0.623037 -0.003878 12 H 0.000007 0.000000 -0.000004 0.000099 -0.003878 0.623037 13 H 0.000008 -0.000009 0.000002 0.003140 0.000099 0.007114 14 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000086 15 H 0.000000 0.000000 0.000000 0.000002 -0.000004 0.007404 16 H 0.000000 0.000000 0.000000 0.000008 0.000007 0.000203 13 14 15 16 1 C -0.057176 0.365605 0.373395 0.367593 2 C 0.361485 -0.029545 -0.036161 -0.032040 3 C -0.044088 -0.000930 -0.005334 -0.001327 4 C -0.011631 -0.000094 0.000103 -0.000164 5 C 0.005561 -0.000006 0.000008 0.000011 6 C -0.000108 0.000000 0.000000 0.000000 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.003140 -0.000009 0.000002 0.000008 11 H 0.000099 0.000000 -0.000004 0.000007 12 H 0.007114 0.000086 0.007404 0.000203 13 H 0.609487 -0.000966 0.004634 -0.000256 14 H -0.000966 0.577177 -0.028619 -0.037736 15 H 0.004634 -0.028619 0.560203 -0.028137 16 H -0.000256 -0.037736 -0.028137 0.577162 Mulliken charges: 1 1 C -0.488798 2 C -0.083902 3 C -0.128973 4 C -0.128973 5 C -0.083902 6 C -0.488798 7 H 0.154676 8 H 0.155038 9 H 0.152507 10 H 0.122704 11 H 0.116749 12 H 0.116749 13 H 0.122704 14 H 0.155038 15 H 0.152507 16 H 0.154676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026578 2 C 0.038802 3 C -0.012224 4 C -0.012224 5 C 0.038802 6 C -0.026578 Electronic spatial extent (au): = 964.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2359 Tot= 0.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1021 YY= -34.9290 ZZ= -35.9441 XY= -0.1255 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1104 YY= 2.0627 ZZ= 1.0477 XY= -0.1255 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2647 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6270 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4639 XYZ= -1.4430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.4201 YYYY= -1114.6432 ZZZZ= -133.7637 XXXY= -11.8656 XXXZ= 0.0000 YYYX= -11.8756 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.0335 XXZZ= -33.0092 YYZZ= -204.4293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.4257 N-N= 2.099235892093D+02 E-N=-9.619118992088D+02 KE= 2.322222779632D+02 Symmetry A KE= 1.173801871168D+02 Symmetry B KE= 1.148420908464D+02 B after Tr= -0.010824 0.049660 -0.000363 Rot= 0.999991 -0.004203 0.000305 0.000239 Ang= -0.48 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.50026646 B2=1.34225423 B3=1.46785525 B4=1.34225423 B5=1.50026646 B6=1.09886131 B7=1.09915742 B8=1.09539168 B9=1.09076029 B10=1.09175073 B11=1.09175073 B12=1.09076029 B13=1.09915742 B14=1.09539168 B15=1.09886131 A1=124.93006078 A2=126.29286529 A3=126.29286529 A4=124.93006078 A5=111.4011164 A6=111.27510614 A7=111.58574255 A8=116.23514928 A9=118.06062253 A10=115.63540042 A11=116.23514928 A12=111.27510614 A13=111.58574255 A14=111.4011164 D1=178.40107193 D2=-29.38685778 D3=178.40107193 D4=121.59165082 D5=-119.85698169 D6=0.67739811 D7=-57.85967919 D8=-2.8693611 D9=151.8566352 D10=-179.45133001 D11=-119.85698169 D12=0.67739811 D13=121.59165082 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H10\BESSELMAN\14-Apr-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10 gauche,E,E-2,4- hexadiene Cs\\0,1\C,-0.0247405139,-0.0329932535,0.0216419759\C,0.02646 00664,-0.1466514056,1.5167204907\C,1.1313448102,0.0120841628,2.2621593 75\C,1.2094501863,-0.059856666,3.7261686263\C,0.2302307373,0.250252095 8,4.5902335744\C,0.3322847228,0.1329003461,6.0824175413\H,0.1549666845 ,1.0996880669,6.5737178613\H,-0.4220793161,-0.5603769063,6.4804735468\ H,1.3184950722,-0.229974522,6.3916001724\H,-0.7164203395,0.6259086131, 4.1997314173\H,2.1706721475,-0.3803071773,4.1327193193\H,2.0766013993, 0.1940628321,1.747092972\H,-0.9142349775,-0.3852257126,2.0146493504\H, -0.7114391897,0.7649516377,-0.2943895328\H,0.9621838945,0.1865683818,- 0.3998503998\H,-0.3937752495,-0.9600981387,-0.4385602448\\Version=EM64 L-G09RevD.01\State=1-A\HF=-234.6264099\RMSD=8.288e-09\RMSF=9.214e-06\D ipole=-0.0924213,0.0067128,0.0052606\Quadrupole=0.7648735,-2.2980418,1 .5331682,-0.2253267,0.0405838,-0.0323145\PG=C02 [X(C6H10)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 26.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 07:25:55 2019. 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-13362/366742/Gau-13171.chk" --------------------------------- C6H10 gauche,E,E-2,4-hexadiene Cs --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0229071586,-0.0072637619,0.0210194145 C,0,0.0282934216,-0.1209219139,1.5160979293 C,0,1.1331781654,0.0378136545,2.2615368135 C,0,1.2112835415,-0.0341271744,3.7255460649 C,0,0.2320640925,0.2759815875,4.5896110129 C,0,0.3341180781,0.1586298377,6.0817949799 H,0,0.1568000398,1.1254175586,6.5730952998 H,0,-0.4202459608,-0.5346474146,6.4798509853 H,0,1.3203284274,-0.2042450303,6.390977611 H,0,-0.7145869843,0.6516381048,4.1991088559 H,0,2.1725055027,-0.3545776856,4.1320967579 H,0,2.0784347545,0.2197923238,1.7464704106 H,0,-0.9124016223,-0.3594962209,2.0140267889 H,0,-0.7096058344,0.7906811294,-0.2950120943 H,0,0.9640172498,0.2122978734,-0.4004729612 H,0,-0.3919418943,-0.9343686471,-0.4391828063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0992 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0908 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4679 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3423 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5003 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0992 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.2751 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.5857 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.4011 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.8628 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 106.3954 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.0919 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.9301 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 116.2351 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 118.8326 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 126.2929 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.0606 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 115.6354 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 126.2929 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 115.6354 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 118.0606 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.9301 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.8326 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 116.2351 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 111.4011 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 111.2751 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.5857 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 106.3954 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 108.0919 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.8628 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -119.857 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,13) 60.6917 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.6774 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) -178.7739 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 121.5917 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,13) -57.8597 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.4011 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) -2.8694 calculate D2E/DX2 analytically ! ! D9 D(13,2,3,4) -2.1607 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,12) 176.5688 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -29.3869 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 151.8566 calculate D2E/DX2 analytically ! ! D13 D(12,3,4,5) 151.8566 calculate D2E/DX2 analytically ! ! D14 D(12,3,4,11) -26.8999 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 178.4011 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,10) -2.1607 calculate D2E/DX2 analytically ! ! D17 D(11,4,5,6) -2.8694 calculate D2E/DX2 analytically ! ! D18 D(11,4,5,10) 176.5688 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 121.5917 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,8) -119.857 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,9) 0.6774 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,7) -57.8597 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,8) 60.6917 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,9) -178.7739 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 -0.022907 -0.007264 0.021019 2 6 0 0.028293 -0.120922 1.516098 3 6 0 1.133178 0.037814 2.261537 4 6 0 1.211284 -0.034127 3.725546 5 6 0 0.232064 0.275982 4.589611 6 6 0 0.334118 0.158630 6.081795 7 1 0 0.156800 1.125418 6.573095 8 1 0 -0.420246 -0.534647 6.479851 9 1 0 1.320328 -0.204245 6.390978 10 1 0 -0.714587 0.651638 4.199109 11 1 0 2.172506 -0.354578 4.132097 12 1 0 2.078435 0.219792 1.746470 13 1 0 -0.912402 -0.359496 2.014027 14 1 0 -0.709606 0.790681 -0.295012 15 1 0 0.964017 0.212298 -0.400473 16 1 0 -0.391942 -0.934369 -0.439183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500266 0.000000 3 C 2.521603 1.342254 0.000000 4 C 3.904800 2.507720 1.467855 0.000000 5 C 4.584459 3.105727 2.507720 1.342254 0.000000 6 C 6.073548 4.584459 3.904800 2.521603 1.500266 7 H 6.651689 5.209904 4.552552 3.250387 2.159031 8 H 6.492497 5.001120 4.531557 3.240155 2.157692 9 H 6.513022 5.043882 4.140761 2.673080 2.158671 10 H 4.285908 2.889164 2.746853 2.098455 1.090760 11 H 4.673481 3.390530 2.175584 1.091751 2.090990 12 H 2.728438 2.090990 1.091751 2.175584 3.390530 13 H 2.210734 1.090760 2.098455 2.746853 2.889164 14 H 1.099157 2.157692 3.240155 4.531557 5.001120 15 H 1.095392 2.158671 2.673080 4.140761 5.043882 16 H 1.098861 2.159031 3.250387 4.552552 5.209904 6 7 8 9 10 6 C 0.000000 7 H 1.098861 0.000000 8 H 1.099157 1.759969 0.000000 9 H 1.095392 1.776223 1.773884 0.000000 10 H 2.210734 2.572857 2.587604 3.110901 0.000000 11 H 2.728438 3.494557 3.502390 2.418956 3.058147 12 H 4.673481 5.273438 5.405319 4.725038 3.742044 13 H 4.285908 4.912562 4.496274 4.915983 2.415804 14 H 6.492497 6.930628 6.909341 7.057830 4.496274 15 H 6.513022 7.079268 7.057830 6.813536 4.915983 16 H 6.651689 7.329112 6.930628 7.079268 4.912562 11 12 13 14 15 11 H 0.000000 12 H 2.455598 0.000000 13 H 3.742044 3.058147 0.000000 14 H 5.405319 3.502390 2.587604 0.000000 15 H 4.725038 2.418956 3.110901 1.773884 0.000000 16 H 5.273438 3.494557 2.572857 1.759969 1.776223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045223 3.036437 -0.303057 2 6 0 0.179712 1.542429 -0.328591 3 6 0 -0.045223 0.732533 0.717888 4 6 0 0.045223 -0.732533 0.717888 5 6 0 -0.179712 -1.542429 -0.328591 6 6 0 -0.045223 -3.036437 -0.303057 7 1 0 -0.988577 -3.528694 -0.577394 8 1 0 0.706718 -3.381612 -1.026649 9 1 0 0.251295 -3.397487 0.687702 10 1 0 -0.493154 -1.102645 -1.276274 11 1 0 0.302832 -1.189867 1.675177 12 1 0 -0.302832 1.189867 1.675177 13 1 0 0.493154 1.102645 -1.276274 14 1 0 -0.706718 3.381612 -1.026649 15 1 0 -0.251295 3.397487 0.687702 16 1 0 0.988577 3.528694 -0.577394 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7697846 1.3562621 1.2695066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9235892093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 110 RedAO= T EigKep= 1.66D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/366742/Gau-13171.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 (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.626409908 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=27978262. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.03D+02 8.28D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.08D+01 9.47D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.11D-01 1.05D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.86D-03 6.40D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.63D-06 4.03D-04. 22 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.35D-09 9.15D-06. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.59D-12 5.13D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 4.48D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 164 with 27 vectors. Isotropic polarizability for W= 0.000000 68.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18277 -10.18277 -10.17965 -10.17965 -10.17935 Alpha occ. eigenvalues -- -10.17903 -0.80440 -0.76554 -0.70773 -0.64604 Alpha occ. eigenvalues -- -0.57785 -0.51988 -0.46979 -0.43746 -0.40872 Alpha occ. eigenvalues -- -0.40597 -0.39961 -0.39063 -0.36645 -0.34157 Alpha occ. eigenvalues -- -0.33578 -0.28857 -0.21054 Alpha virt. eigenvalues -- -0.01001 0.08820 0.11525 0.11967 0.12286 Alpha virt. eigenvalues -- 0.14841 0.15441 0.17369 0.17653 0.17826 Alpha virt. eigenvalues -- 0.19612 0.21069 0.25525 0.27824 0.36544 Alpha virt. eigenvalues -- 0.37030 0.46141 0.48429 0.51356 0.53856 Alpha virt. eigenvalues -- 0.54936 0.57382 0.59103 0.60625 0.62073 Alpha virt. eigenvalues -- 0.63854 0.67377 0.67739 0.71564 0.72705 Alpha virt. eigenvalues -- 0.74407 0.77339 0.78097 0.84495 0.87295 Alpha virt. eigenvalues -- 0.87997 0.88965 0.90386 0.90875 0.91860 Alpha virt. eigenvalues -- 0.92725 0.95287 0.96114 0.98573 1.00009 Alpha virt. eigenvalues -- 1.12537 1.19641 1.23501 1.26382 1.30862 Alpha virt. eigenvalues -- 1.39494 1.42948 1.45028 1.55129 1.60904 Alpha virt. eigenvalues -- 1.66231 1.76942 1.79970 1.80409 1.89543 Alpha virt. eigenvalues -- 1.92716 1.94242 1.98006 1.99407 2.12068 Alpha virt. eigenvalues -- 2.12370 2.18246 2.20537 2.28785 2.28879 Alpha virt. eigenvalues -- 2.31352 2.36058 2.40949 2.44152 2.44280 Alpha virt. eigenvalues -- 2.53669 2.69971 2.71813 2.81891 2.93459 Alpha virt. eigenvalues -- 3.11834 4.09763 4.14251 4.18508 4.31180 Alpha virt. eigenvalues -- 4.38316 4.51060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101891 0.365001 -0.021597 0.005454 0.000235 -0.000001 2 C 0.365001 4.863474 0.685825 -0.035561 -0.015769 0.000235 3 C -0.021597 0.685825 4.840372 0.408652 -0.035561 0.005454 4 C 0.005454 -0.035561 0.408652 4.840372 0.685825 -0.021597 5 C 0.000235 -0.015769 -0.035561 0.685825 4.863474 0.365001 6 C -0.000001 0.000235 0.005454 -0.021597 0.365001 5.101891 7 H 0.000000 0.000011 -0.000164 -0.001327 -0.032040 0.367593 8 H 0.000000 -0.000006 -0.000094 -0.000930 -0.029545 0.365605 9 H 0.000000 0.000008 0.000103 -0.005334 -0.036161 0.373395 10 H -0.000108 0.005561 -0.011631 -0.044088 0.361485 -0.057176 11 H -0.000166 0.004858 -0.044003 0.353297 -0.053476 -0.011327 12 H -0.011327 -0.053476 0.353297 -0.044003 0.004858 -0.000166 13 H -0.057176 0.361485 -0.044088 -0.011631 0.005561 -0.000108 14 H 0.365605 -0.029545 -0.000930 -0.000094 -0.000006 0.000000 15 H 0.373395 -0.036161 -0.005334 0.000103 0.000008 0.000000 16 H 0.367593 -0.032040 -0.001327 -0.000164 0.000011 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000108 -0.000166 -0.011327 2 C 0.000011 -0.000006 0.000008 0.005561 0.004858 -0.053476 3 C -0.000164 -0.000094 0.000103 -0.011631 -0.044003 0.353297 4 C -0.001327 -0.000930 -0.005334 -0.044088 0.353297 -0.044003 5 C -0.032040 -0.029545 -0.036161 0.361485 -0.053476 0.004858 6 C 0.367593 0.365605 0.373395 -0.057176 -0.011327 -0.000166 7 H 0.577162 -0.037736 -0.028137 -0.000256 0.000203 0.000007 8 H -0.037736 0.577177 -0.028619 -0.000966 0.000086 0.000000 9 H -0.028137 -0.028619 0.560203 0.004634 0.007404 -0.000004 10 H -0.000256 -0.000966 0.004634 0.609487 0.007114 0.000099 11 H 0.000203 0.000086 0.007404 0.007114 0.623037 -0.003878 12 H 0.000007 0.000000 -0.000004 0.000099 -0.003878 0.623037 13 H 0.000008 -0.000009 0.000002 0.003140 0.000099 0.007114 14 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000086 15 H 0.000000 0.000000 0.000000 0.000002 -0.000004 0.007404 16 H 0.000000 0.000000 0.000000 0.000008 0.000007 0.000203 13 14 15 16 1 C -0.057176 0.365605 0.373395 0.367593 2 C 0.361485 -0.029545 -0.036161 -0.032040 3 C -0.044088 -0.000930 -0.005334 -0.001327 4 C -0.011631 -0.000094 0.000103 -0.000164 5 C 0.005561 -0.000006 0.000008 0.000011 6 C -0.000108 0.000000 0.000000 0.000000 7 H 0.000008 0.000000 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.003140 -0.000009 0.000002 0.000008 11 H 0.000099 0.000000 -0.000004 0.000007 12 H 0.007114 0.000086 0.007404 0.000203 13 H 0.609487 -0.000966 0.004634 -0.000256 14 H -0.000966 0.577177 -0.028619 -0.037736 15 H 0.004634 -0.028619 0.560203 -0.028137 16 H -0.000256 -0.037736 -0.028137 0.577162 Mulliken charges: 1 1 C -0.488798 2 C -0.083902 3 C -0.128973 4 C -0.128973 5 C -0.083902 6 C -0.488798 7 H 0.154676 8 H 0.155038 9 H 0.152506 10 H 0.122704 11 H 0.116749 12 H 0.116749 13 H 0.122704 14 H 0.155038 15 H 0.152506 16 H 0.154676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026578 2 C 0.038802 3 C -0.012224 4 C -0.012224 5 C 0.038802 6 C -0.026578 APT charges: 1 1 C 0.092446 2 C 0.025755 3 C 0.019030 4 C 0.019030 5 C 0.025755 6 C 0.092446 7 H -0.044605 8 H -0.047701 9 H -0.021356 10 H -0.007074 11 H -0.016495 12 H -0.016495 13 H -0.007074 14 H -0.047701 15 H -0.021356 16 H -0.044605 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021216 2 C 0.018681 3 C 0.002535 4 C 0.002535 5 C 0.018681 6 C -0.021216 Electronic spatial extent (au): = 964.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2359 Tot= 0.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1021 YY= -34.9290 ZZ= -35.9440 XY= -0.1255 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1104 YY= 2.0627 ZZ= 1.0477 XY= -0.1255 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2647 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6270 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4639 XYZ= -1.4430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.4201 YYYY= -1114.6431 ZZZZ= -133.7636 XXXY= -11.8656 XXXZ= 0.0000 YYYX= -11.8756 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.0335 XXZZ= -33.0092 YYZZ= -204.4293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.4257 N-N= 2.099235892093D+02 E-N=-9.619119011893D+02 KE= 2.322222784172D+02 Symmetry A KE= 1.173801873877D+02 Symmetry B KE= 1.148420910295D+02 Exact polarizability: 38.140 2.852 103.599 0.000 0.000 62.743 Approx polarizability: 53.629 6.410 130.701 0.000 0.000 99.668 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 --- -13.5001 -3.0542 -0.0010 -0.0004 -0.0003 9.0247 Low frequencies --- 110.4531 142.5416 144.1302 Diagonal vibrational polarizability: 4.6716573 2.1039676 1.3361178 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 110.4530 142.5367 144.1220 Red. masses -- 1.5250 2.0580 2.1405 Frc consts -- 0.0110 0.0246 0.0262 IR Inten -- 0.0045 0.1828 2.0730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.07 0.00 0.08 0.13 0.17 0.01 0.01 2 6 -0.10 0.03 -0.05 0.03 0.08 -0.04 -0.12 -0.02 -0.02 3 6 0.05 0.00 -0.04 -0.04 0.00 -0.12 -0.09 0.01 0.00 4 6 -0.05 0.00 -0.04 0.04 0.00 -0.12 -0.09 0.01 0.00 5 6 0.10 -0.03 -0.05 -0.03 -0.08 -0.04 -0.12 -0.02 0.02 6 6 -0.02 -0.04 0.07 0.00 -0.08 0.13 0.17 0.01 -0.01 7 1 0.01 0.02 -0.16 -0.07 -0.13 0.45 0.23 -0.19 0.14 8 1 0.15 -0.14 0.30 -0.19 -0.18 -0.01 0.12 0.18 -0.14 9 1 -0.32 -0.01 0.17 0.25 0.07 0.11 0.41 0.06 -0.06 10 1 0.32 -0.07 -0.14 -0.13 -0.18 -0.05 -0.29 -0.06 0.06 11 1 -0.25 0.00 0.02 0.13 0.05 -0.12 0.08 0.03 -0.04 12 1 0.25 0.00 0.02 -0.13 -0.05 -0.12 0.08 0.03 0.04 13 1 -0.32 0.07 -0.14 0.13 0.18 -0.05 -0.29 -0.06 -0.06 14 1 -0.15 0.14 0.30 0.19 0.18 -0.01 0.12 0.18 0.14 15 1 0.32 0.01 0.17 -0.25 -0.07 0.11 0.41 0.06 0.06 16 1 -0.01 -0.02 -0.16 0.07 0.13 0.45 0.23 -0.19 -0.14 4 5 6 B A A Frequencies -- 207.2005 217.5867 341.4291 Red. masses -- 1.1708 1.4649 2.4823 Frc consts -- 0.0296 0.0409 0.1705 IR Inten -- 1.1065 0.0046 0.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.01 -0.02 -0.07 -0.09 0.05 2 6 -0.07 0.00 -0.03 -0.13 -0.03 -0.01 0.11 -0.06 -0.06 3 6 0.05 0.00 0.00 0.01 0.00 0.04 0.19 0.00 0.00 4 6 0.05 0.00 0.00 -0.01 0.00 0.04 -0.19 0.00 0.00 5 6 -0.07 0.00 0.03 0.13 0.03 -0.01 -0.11 0.06 -0.06 6 6 0.01 0.00 -0.01 -0.03 0.01 -0.02 0.07 0.09 0.05 7 1 0.14 -0.04 -0.38 -0.19 0.13 0.28 0.13 -0.13 0.21 8 1 0.30 0.09 0.25 -0.31 -0.10 -0.26 0.05 0.15 0.00 9 1 -0.32 -0.03 0.08 0.22 -0.01 -0.11 0.26 0.25 0.05 10 1 -0.16 0.00 0.06 0.28 0.06 -0.05 0.10 0.04 -0.13 11 1 0.15 0.01 -0.03 -0.15 -0.02 0.07 -0.40 -0.08 0.01 12 1 0.15 0.01 0.03 0.15 0.02 0.07 0.40 0.08 0.01 13 1 -0.16 0.00 -0.06 -0.28 -0.06 -0.05 -0.10 -0.04 -0.13 14 1 0.30 0.09 -0.25 0.31 0.10 -0.26 -0.05 -0.15 0.00 15 1 -0.32 -0.03 -0.08 -0.22 0.01 -0.11 -0.26 -0.25 0.05 16 1 0.14 -0.04 0.38 0.19 -0.13 0.28 -0.13 0.13 0.21 7 8 9 B A B Frequencies -- 344.3050 386.2390 665.3442 Red. masses -- 2.6692 3.0493 2.9416 Frc consts -- 0.1864 0.2680 0.7672 IR Inten -- 3.0652 1.1087 2.0657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.10 -0.02 0.19 -0.09 0.01 -0.14 0.03 2 6 -0.03 0.02 0.19 0.05 0.15 0.08 0.05 -0.03 0.01 3 6 0.02 -0.03 0.16 0.12 0.04 0.04 -0.05 0.21 0.12 4 6 0.02 -0.03 -0.16 -0.12 -0.04 0.04 -0.05 0.21 -0.12 5 6 -0.03 0.02 -0.19 -0.05 -0.15 0.08 0.05 -0.03 -0.01 6 6 0.01 0.02 0.10 0.02 -0.19 -0.09 0.01 -0.14 -0.03 7 1 0.04 -0.08 0.19 0.05 -0.21 -0.11 -0.07 0.05 -0.10 8 1 0.06 -0.15 0.24 -0.01 0.02 -0.22 -0.05 -0.18 -0.07 9 1 -0.03 0.30 0.21 0.14 -0.35 -0.18 -0.07 -0.31 -0.06 10 1 -0.09 -0.07 -0.21 0.12 -0.16 0.02 -0.20 -0.27 -0.04 11 1 0.07 -0.19 -0.25 -0.26 0.01 0.10 0.21 0.25 -0.17 12 1 0.07 -0.19 0.25 0.26 -0.01 0.10 0.21 0.25 0.17 13 1 -0.09 -0.07 0.21 -0.12 0.16 0.02 -0.20 -0.27 0.04 14 1 0.06 -0.15 -0.24 0.01 -0.02 -0.22 -0.05 -0.18 0.07 15 1 -0.03 0.30 -0.21 -0.14 0.35 -0.18 -0.07 -0.31 0.06 16 1 0.04 -0.08 -0.19 -0.05 0.21 -0.11 -0.07 0.05 0.10 10 11 12 B A A Frequencies -- 769.4641 839.9961 901.6920 Red. masses -- 1.5697 1.7677 1.7702 Frc consts -- 0.5476 0.7349 0.8480 IR Inten -- 1.3552 0.2438 3.8403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.03 -0.05 0.03 -0.02 -0.08 0.05 2 6 -0.09 -0.01 -0.01 0.06 0.02 0.07 -0.05 0.04 0.05 3 6 0.09 0.06 0.05 -0.12 -0.05 -0.07 0.10 -0.07 -0.07 4 6 0.09 0.06 -0.05 0.12 0.05 -0.07 -0.10 0.07 -0.07 5 6 -0.09 -0.01 0.01 -0.06 -0.02 0.07 0.05 -0.04 0.05 6 6 -0.02 -0.04 0.00 -0.03 0.05 0.03 0.02 0.08 0.05 7 1 0.09 -0.24 -0.03 0.06 -0.06 -0.07 -0.07 0.37 -0.15 8 1 0.04 0.20 -0.05 0.00 0.35 -0.08 -0.10 0.17 -0.13 9 1 0.12 -0.07 -0.05 0.09 -0.09 -0.06 -0.04 -0.28 -0.07 10 1 0.40 -0.02 -0.16 0.44 -0.04 -0.11 -0.24 -0.26 0.04 11 1 -0.40 -0.01 0.05 -0.28 0.13 0.07 0.07 0.16 -0.07 12 1 -0.40 -0.01 -0.05 0.28 -0.13 0.07 -0.07 -0.16 -0.07 13 1 0.40 -0.02 0.16 -0.44 0.04 -0.11 0.24 0.26 0.04 14 1 0.04 0.20 0.05 0.00 -0.35 -0.08 0.10 -0.17 -0.13 15 1 0.12 -0.07 0.05 -0.09 0.09 -0.06 0.04 0.28 -0.07 16 1 0.09 -0.24 0.03 -0.06 0.06 -0.07 0.07 -0.37 -0.15 13 14 15 B A B Frequencies -- 952.7429 1003.4777 1013.0099 Red. masses -- 1.5353 1.1146 1.0737 Frc consts -- 0.8211 0.6613 0.6492 IR Inten -- 10.3416 4.3834 48.9605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.07 0.01 -0.01 0.01 0.02 0.00 0.00 2 6 -0.01 0.06 0.02 0.02 0.01 0.00 0.02 0.00 0.01 3 6 0.01 0.03 -0.06 0.05 0.03 0.01 0.05 0.00 0.01 4 6 0.01 0.03 0.06 -0.05 -0.03 0.01 0.05 0.00 -0.01 5 6 -0.01 0.06 -0.02 -0.02 -0.01 0.00 0.02 0.00 -0.01 6 6 -0.01 -0.10 -0.07 -0.01 0.01 0.01 0.02 0.00 0.00 7 1 0.03 -0.30 0.16 0.02 -0.03 -0.01 -0.03 0.09 0.00 8 1 0.09 -0.32 0.14 0.00 0.11 -0.02 -0.01 -0.08 0.01 9 1 -0.01 0.28 0.08 0.01 -0.02 -0.01 -0.02 -0.01 0.00 10 1 -0.02 0.31 0.09 0.39 -0.01 -0.14 -0.45 -0.05 0.13 11 1 0.01 0.13 0.11 0.53 -0.04 -0.15 -0.50 -0.05 0.11 12 1 0.01 0.13 -0.11 -0.53 0.04 -0.15 -0.50 -0.05 -0.11 13 1 -0.02 0.31 -0.09 -0.39 0.01 -0.14 -0.45 -0.05 -0.13 14 1 0.09 -0.32 -0.14 0.00 -0.11 -0.02 -0.01 -0.08 -0.01 15 1 -0.01 0.28 -0.08 -0.01 0.02 -0.01 -0.02 -0.01 0.00 16 1 0.03 -0.30 -0.16 -0.02 0.03 -0.01 -0.03 0.09 0.00 16 17 18 A B A Frequencies -- 1074.7843 1075.9516 1093.9189 Red. masses -- 1.5218 1.5218 1.5225 Frc consts -- 1.0357 1.0380 1.0735 IR Inten -- 0.0918 1.0549 3.1302 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.02 0.10 0.01 0.03 0.00 0.01 -0.06 2 6 -0.10 -0.01 -0.02 -0.10 -0.01 -0.03 0.00 0.00 0.06 3 6 0.03 -0.01 0.00 0.02 0.00 0.01 0.05 -0.10 -0.04 4 6 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.05 0.10 -0.04 5 6 0.10 0.01 -0.02 -0.10 -0.01 0.03 0.00 0.00 0.06 6 6 -0.10 -0.01 0.02 0.10 0.01 -0.03 0.00 -0.01 -0.06 7 1 0.14 -0.42 -0.07 -0.14 0.40 0.08 -0.01 -0.09 0.12 8 1 0.11 0.40 0.03 -0.10 -0.42 -0.02 0.06 -0.18 0.08 9 1 0.21 0.04 -0.05 -0.21 -0.02 0.05 -0.04 0.25 0.05 10 1 -0.20 0.01 0.08 0.22 0.01 -0.07 0.11 0.21 0.13 11 1 0.06 0.06 0.00 -0.05 0.00 0.01 0.12 0.49 0.10 12 1 -0.06 -0.06 0.00 -0.05 0.00 -0.01 -0.12 -0.49 0.10 13 1 0.20 -0.01 0.08 0.22 0.01 0.07 -0.11 -0.21 0.13 14 1 -0.11 -0.40 0.03 -0.10 -0.42 0.02 -0.06 0.18 0.08 15 1 -0.21 -0.04 -0.05 -0.21 -0.02 -0.05 0.04 -0.25 0.05 16 1 -0.14 0.42 -0.07 -0.14 0.40 -0.08 0.01 0.09 0.12 19 20 21 A B A Frequencies -- 1119.6781 1151.9396 1327.9240 Red. masses -- 3.1771 2.2577 1.3568 Frc consts -- 2.3467 1.7651 1.4097 IR Inten -- 0.3650 1.4925 0.1868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.08 0.04 -0.10 -0.10 -0.02 0.00 0.05 2 6 0.04 -0.22 -0.04 -0.03 0.16 0.07 0.00 0.04 -0.03 3 6 0.00 -0.13 0.00 0.00 -0.03 -0.05 0.01 0.09 -0.04 4 6 0.00 0.13 0.00 0.00 -0.03 0.05 -0.01 -0.09 -0.04 5 6 -0.04 0.22 -0.04 -0.03 0.16 -0.07 0.00 -0.04 -0.03 6 6 0.03 -0.15 0.08 0.04 -0.10 0.10 0.02 0.00 0.05 7 1 0.02 -0.04 -0.10 0.01 0.07 -0.13 0.00 0.11 -0.09 8 1 -0.06 -0.03 -0.08 -0.09 0.04 -0.11 -0.06 0.10 -0.07 9 1 0.02 -0.56 -0.07 0.02 -0.55 -0.06 0.01 -0.12 0.01 10 1 0.06 0.20 -0.09 -0.05 0.22 -0.03 0.02 0.59 0.26 11 1 0.05 0.06 -0.06 0.02 -0.18 -0.03 -0.01 0.12 0.06 12 1 -0.05 -0.06 -0.06 0.02 -0.18 0.03 0.01 -0.12 0.06 13 1 -0.06 -0.20 -0.09 -0.05 0.22 0.03 -0.02 -0.59 0.26 14 1 0.06 0.03 -0.08 -0.09 0.04 0.11 0.06 -0.10 -0.07 15 1 -0.02 0.56 -0.07 0.02 -0.55 0.06 -0.01 0.12 0.01 16 1 -0.02 0.04 -0.10 0.01 0.07 0.13 0.00 -0.11 -0.09 22 23 24 B B A Frequencies -- 1329.0857 1354.6070 1367.9855 Red. masses -- 1.3063 1.2694 1.3736 Frc consts -- 1.3596 1.3724 1.5146 IR Inten -- 1.0736 4.7134 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.01 -0.01 0.02 2 6 0.02 -0.02 -0.08 0.01 0.06 -0.05 0.02 0.00 -0.09 3 6 -0.02 0.02 0.08 0.00 0.03 -0.06 -0.02 0.05 0.07 4 6 -0.02 0.02 -0.08 0.00 0.03 0.06 0.02 -0.05 0.07 5 6 0.02 -0.02 0.08 0.01 0.06 0.05 -0.02 0.00 -0.09 6 6 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.01 0.01 0.02 7 1 -0.01 0.02 0.02 0.01 -0.11 0.10 0.03 0.01 -0.07 8 1 0.02 0.02 0.01 0.06 -0.11 0.08 -0.06 0.00 -0.05 9 1 0.00 0.00 0.01 -0.01 0.03 -0.02 0.00 -0.05 -0.01 10 1 0.05 0.44 0.28 -0.01 -0.39 -0.15 -0.04 -0.21 -0.18 11 1 -0.04 -0.38 -0.26 0.00 -0.48 -0.19 0.06 0.52 0.34 12 1 -0.04 -0.38 0.26 0.00 -0.48 0.19 -0.06 -0.52 0.34 13 1 0.05 0.44 -0.28 -0.01 -0.39 0.15 0.04 0.21 -0.18 14 1 0.02 0.02 -0.01 0.06 -0.11 -0.08 0.06 0.00 -0.05 15 1 0.00 0.00 -0.01 -0.01 0.03 0.02 0.00 0.05 -0.01 16 1 -0.01 0.02 -0.02 0.01 -0.11 -0.10 -0.03 -0.01 -0.07 25 26 27 B A A Frequencies -- 1441.3245 1442.3240 1508.2791 Red. masses -- 1.2639 1.2517 1.0458 Frc consts -- 1.5470 1.5342 1.4017 IR Inten -- 2.1769 1.2958 1.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.01 -0.01 0.10 0.00 0.04 0.00 0.01 2 6 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 3 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 6 6 -0.01 0.10 0.01 0.01 -0.10 0.00 -0.04 0.00 0.01 7 1 0.21 -0.35 0.00 -0.21 0.35 -0.01 -0.05 0.21 -0.28 8 1 -0.12 -0.38 0.10 0.12 0.38 -0.10 0.12 -0.20 0.24 9 1 0.00 -0.35 -0.15 0.00 0.35 0.15 0.49 0.05 -0.13 10 1 0.01 0.05 0.04 -0.01 -0.03 -0.03 0.03 0.00 -0.01 11 1 0.00 0.06 0.01 0.00 0.01 0.01 0.01 0.00 0.00 12 1 0.00 0.06 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 13 1 0.01 0.05 -0.04 0.01 0.03 -0.03 -0.03 0.00 -0.01 14 1 -0.12 -0.38 -0.10 -0.12 -0.38 -0.10 -0.12 0.20 0.24 15 1 0.00 -0.35 0.15 0.00 -0.35 0.15 -0.49 -0.05 -0.13 16 1 0.21 -0.35 0.00 0.21 -0.35 -0.01 0.05 -0.21 -0.28 28 29 30 B A B Frequencies -- 1508.4889 1521.3210 1521.6614 Red. masses -- 1.0455 1.0622 1.0525 Frc consts -- 1.4018 1.4484 1.4358 IR Inten -- 11.0640 14.6044 1.3002 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.01 0.01 0.04 -0.01 0.01 0.04 2 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 -0.02 -0.02 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.04 0.01 -0.01 0.01 -0.01 0.04 -0.01 0.01 -0.04 7 1 0.06 -0.22 0.27 0.17 -0.10 -0.40 -0.17 0.09 0.40 8 1 -0.12 0.20 -0.25 -0.33 -0.13 -0.28 0.33 0.13 0.27 9 1 -0.49 -0.05 0.13 0.00 0.28 0.13 -0.01 -0.28 -0.12 10 1 -0.03 0.00 0.01 0.01 0.00 0.01 0.00 0.02 0.00 11 1 -0.01 0.00 0.00 0.00 -0.06 -0.03 0.00 0.08 0.03 12 1 -0.01 0.00 0.00 0.00 0.06 -0.03 0.00 0.08 -0.03 13 1 -0.03 0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 0.00 14 1 -0.12 0.20 0.25 0.33 0.13 -0.28 0.33 0.13 -0.27 15 1 -0.49 -0.05 -0.13 0.00 -0.28 0.13 -0.01 -0.28 0.12 16 1 0.06 -0.22 -0.27 -0.17 0.10 -0.40 -0.17 0.09 -0.40 31 32 33 A B B Frequencies -- 1718.7808 1739.4813 3026.1282 Red. masses -- 6.0005 4.8600 1.0379 Frc consts -- 10.4443 8.6642 5.5998 IR Inten -- 0.1639 8.1649 83.9162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.03 0.01 2 6 0.04 0.25 -0.21 0.04 0.22 -0.20 0.00 0.00 0.00 3 6 -0.03 -0.29 0.19 -0.03 -0.19 0.22 0.00 0.00 0.00 4 6 0.03 0.29 0.19 -0.03 -0.19 -0.22 0.00 0.00 0.00 5 6 -0.04 -0.25 -0.21 0.04 0.22 0.20 0.00 0.00 0.00 6 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.01 7 1 -0.06 0.11 0.09 0.05 -0.11 -0.06 0.39 0.19 0.11 8 1 0.08 0.13 0.04 -0.05 -0.10 -0.03 -0.33 0.14 0.31 9 1 0.00 -0.15 -0.05 0.00 0.12 0.04 -0.08 0.09 -0.26 10 1 0.03 0.39 0.03 0.03 -0.31 -0.01 0.00 0.00 -0.01 11 1 0.06 -0.21 -0.03 -0.04 0.42 0.04 0.00 -0.01 0.01 12 1 -0.06 0.21 -0.03 -0.04 0.42 -0.04 0.00 -0.01 -0.01 13 1 -0.03 -0.39 0.03 0.03 -0.31 0.01 0.00 0.00 0.01 14 1 -0.08 -0.13 0.04 -0.05 -0.10 0.03 -0.33 0.14 -0.31 15 1 0.00 0.15 -0.05 0.00 0.12 -0.04 -0.08 0.09 0.26 16 1 0.06 -0.11 0.09 0.05 -0.11 0.06 0.39 0.19 -0.11 34 35 36 A A B Frequencies -- 3026.8014 3069.6102 3069.7541 Red. masses -- 1.0379 1.0997 1.0997 Frc consts -- 5.6023 6.1050 6.1059 IR Inten -- 5.2922 3.5482 52.6286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.06 -0.01 -0.02 0.06 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.06 0.01 -0.02 0.06 0.01 -0.02 7 1 0.39 0.19 0.11 -0.43 -0.23 -0.14 -0.43 -0.23 -0.14 8 1 -0.33 0.14 0.31 -0.33 0.15 0.33 -0.33 0.15 0.33 9 1 -0.08 0.09 -0.26 0.02 -0.01 0.02 0.02 -0.01 0.02 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.33 -0.14 0.31 0.33 -0.15 0.33 -0.33 0.15 -0.33 15 1 0.08 -0.09 -0.26 -0.02 0.01 0.02 0.02 -0.01 -0.02 16 1 -0.39 -0.19 0.11 0.43 0.23 -0.14 -0.43 -0.23 0.14 37 38 39 B A B Frequencies -- 3113.7019 3113.8763 3125.5063 Red. masses -- 1.0988 1.0989 1.0868 Frc consts -- 6.2763 6.2779 6.2550 IR Inten -- 2.1906 25.6495 22.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 0.02 -0.01 -0.06 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.05 5 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 6 6 -0.02 0.01 -0.06 -0.02 0.01 -0.06 0.00 0.00 0.00 7 1 0.17 0.09 0.04 0.18 0.09 0.04 0.00 0.00 0.00 8 1 -0.13 0.05 0.11 -0.13 0.05 0.11 0.00 0.00 0.00 9 1 0.17 -0.20 0.57 0.17 -0.20 0.57 0.00 -0.01 0.01 10 1 -0.05 0.06 -0.14 -0.04 0.06 -0.13 -0.04 0.06 -0.13 11 1 -0.01 0.02 -0.04 -0.01 0.02 -0.03 0.16 -0.28 0.60 12 1 -0.01 0.02 0.04 0.01 -0.02 -0.03 0.16 -0.28 -0.60 13 1 -0.05 0.06 0.14 0.04 -0.06 -0.13 -0.04 0.06 0.13 14 1 -0.13 0.05 -0.11 0.13 -0.05 0.11 0.00 0.00 0.00 15 1 0.17 -0.20 -0.57 -0.17 0.20 0.57 0.00 -0.01 -0.01 16 1 0.17 0.09 -0.04 -0.18 -0.09 0.04 0.00 0.00 0.00 40 41 42 A B A Frequencies -- 3141.4061 3148.5998 3153.8263 Red. masses -- 1.0906 1.0884 1.0877 Frc consts -- 6.3411 6.3571 6.3745 IR Inten -- 22.9042 26.1760 49.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.01 -0.02 0.02 0.05 -0.02 0.02 0.05 3 6 0.01 -0.02 -0.05 0.00 0.01 0.01 0.00 0.01 0.01 4 6 -0.01 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 0.00 0.01 -0.02 0.02 -0.05 0.02 -0.02 0.05 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 -0.01 -0.01 0.00 0.05 0.03 0.01 -0.04 -0.02 -0.01 8 1 0.01 0.00 -0.01 -0.04 0.02 0.03 0.03 -0.02 -0.03 9 1 0.00 -0.01 0.01 0.04 -0.05 0.13 -0.04 0.05 -0.12 10 1 -0.04 0.06 -0.13 0.19 -0.27 0.58 -0.20 0.27 -0.58 11 1 0.16 -0.29 0.60 0.04 -0.06 0.13 -0.03 0.06 -0.12 12 1 -0.16 0.29 0.60 0.04 -0.06 -0.13 0.03 -0.06 -0.12 13 1 0.04 -0.06 -0.13 0.19 -0.27 -0.58 0.20 -0.27 -0.58 14 1 -0.01 0.00 -0.01 -0.04 0.02 -0.03 -0.03 0.02 -0.03 15 1 0.00 0.01 0.01 0.04 -0.05 -0.13 0.04 -0.05 -0.12 16 1 0.01 0.01 0.00 0.05 0.03 -0.01 0.04 0.02 -0.01 ------------------- - 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 122.191437 1330.672902 1421.608397 X 0.027537 0.000000 0.999621 Y 0.999621 0.000000 -0.027537 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.70884 0.06509 0.06093 Rotational constants (GHZ): 14.76978 1.35626 1.26951 Zero-point vibrational energy 372794.3 (Joules/Mol) 89.09998 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.92 205.08 207.36 298.11 313.06 (Kelvin) 491.24 495.38 555.71 957.28 1107.09 1208.57 1297.33 1370.78 1443.78 1457.49 1546.37 1548.05 1573.90 1610.96 1657.38 1910.58 1912.26 1948.97 1968.22 2073.74 2075.18 2170.07 2170.38 2188.84 2189.33 2472.94 2502.72 4353.92 4354.89 4416.48 4416.69 4479.92 4480.17 4496.90 4519.78 4530.13 4537.65 Zero-point correction= 0.141990 (Hartree/Particle) Thermal correction to Energy= 0.149640 Thermal correction to Enthalpy= 0.150584 Thermal correction to Gibbs Free Energy= 0.111335 Sum of electronic and zero-point Energies= -234.484420 Sum of electronic and thermal Energies= -234.476770 Sum of electronic and thermal Enthalpies= -234.475826 Sum of electronic and thermal Free Energies= -234.515075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.900 26.334 82.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.561 Vibrational 92.123 20.373 17.916 Vibration 1 0.606 1.941 3.261 Vibration 2 0.616 1.911 2.770 Vibration 3 0.616 1.909 2.748 Vibration 4 0.641 1.830 2.068 Vibration 5 0.646 1.814 1.979 Vibration 6 0.721 1.593 1.205 Vibration 7 0.723 1.587 1.192 Vibration 8 0.755 1.500 1.015 Q Log10(Q) Ln(Q) Total Bot 0.615767D-51 -51.210584 -117.916727 Total V=0 0.125915D+15 14.100079 32.466632 Vib (Bot) 0.244825D-63 -63.611144 -146.470071 Vib (Bot) 1 0.185411D+01 0.268136 0.617405 Vib (Bot) 2 0.142557D+01 0.153987 0.354569 Vib (Bot) 3 0.140927D+01 0.148994 0.343071 Vib (Bot) 4 0.959639D+00 -0.017892 -0.041198 Vib (Bot) 5 0.909995D+00 -0.040961 -0.094316 Vib (Bot) 6 0.543355D+00 -0.264917 -0.609993 Vib (Bot) 7 0.537830D+00 -0.269355 -0.620212 Vib (Bot) 8 0.466066D+00 -0.331552 -0.763428 Vib (V=0) 0.500633D+02 1.699519 3.913288 Vib (V=0) 1 0.242035D+01 0.383877 0.883910 Vib (V=0) 2 0.201071D+01 0.303349 0.698487 Vib (V=0) 3 0.199534D+01 0.300017 0.690814 Vib (V=0) 4 0.158208D+01 0.199230 0.458744 Vib (V=0) 5 0.153831D+01 0.187044 0.430686 Vib (V=0) 6 0.123840D+01 0.092861 0.213820 Vib (V=0) 7 0.123434D+01 0.091436 0.210540 Vib (V=0) 8 0.118353D+01 0.073180 0.168504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.860523D+05 4.934762 11.362710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007344 -0.000004364 0.000005110 2 6 0.000004063 0.000004798 -0.000010736 3 6 -0.000008025 -0.000005030 0.000037372 4 6 -0.000011384 0.000006440 -0.000036267 5 6 0.000004515 -0.000005421 0.000010247 6 6 0.000007272 0.000003302 -0.000005942 7 1 -0.000002017 0.000000055 0.000002782 8 1 -0.000003989 -0.000002839 -0.000001077 9 1 0.000002087 -0.000000803 0.000002756 10 1 -0.000008983 0.000004356 -0.000002380 11 1 0.000011081 -0.000003379 0.000002784 12 1 0.000011066 0.000001771 -0.000004044 13 1 -0.000009190 -0.000003036 0.000003414 14 1 -0.000003391 0.000003375 0.000001497 15 1 0.000001856 0.000000517 -0.000002981 16 1 -0.000002305 0.000000259 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037372 RMS 0.000009213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027408 RMS 0.000005385 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 --- 0.00237 0.00239 0.00347 0.01741 0.01786 Eigenvalues --- 0.02461 0.02587 0.02949 0.03040 0.05922 Eigenvalues --- 0.05950 0.06041 0.06055 0.11160 0.11281 Eigenvalues --- 0.12251 0.12512 0.12732 0.12997 0.14235 Eigenvalues --- 0.14505 0.14701 0.14719 0.16868 0.17483 Eigenvalues --- 0.18514 0.18587 0.31882 0.31968 0.32821 Eigenvalues --- 0.32821 0.33725 0.33744 0.34390 0.34613 Eigenvalues --- 0.34761 0.34929 0.35123 0.35289 0.35872 Eigenvalues --- 0.60563 0.61891 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026229 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83509 0.00000 0.00000 -0.00001 -0.00001 2.83508 R2 2.07711 0.00000 0.00000 0.00002 0.00002 2.07712 R3 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 R4 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R5 2.53649 0.00000 0.00000 0.00001 0.00001 2.53650 R6 2.06124 0.00001 0.00000 0.00003 0.00003 2.06127 R7 2.77384 -0.00003 0.00000 -0.00010 -0.00010 2.77375 R8 2.06311 0.00001 0.00000 0.00004 0.00004 2.06315 R9 2.53649 0.00000 0.00000 0.00001 0.00001 2.53650 R10 2.06311 0.00001 0.00000 0.00004 0.00004 2.06315 R11 2.83509 0.00000 0.00000 -0.00001 -0.00001 2.83508 R12 2.06124 0.00001 0.00000 0.00003 0.00003 2.06127 R13 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R14 2.07711 0.00000 0.00000 0.00002 0.00002 2.07712 R15 2.06999 0.00000 0.00000 0.00001 0.00001 2.07000 A1 1.94212 -0.00001 0.00000 -0.00004 -0.00004 1.94207 A2 1.94754 0.00000 0.00000 0.00003 0.00003 1.94757 A3 1.94432 0.00000 0.00000 0.00002 0.00002 1.94434 A4 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A5 1.85695 0.00000 0.00000 -0.00002 -0.00002 1.85693 A6 1.88656 0.00000 0.00000 0.00001 0.00001 1.88657 A7 2.18044 0.00000 0.00000 -0.00001 -0.00001 2.18043 A8 2.02869 0.00000 0.00000 -0.00001 -0.00001 2.02867 A9 2.07402 0.00000 0.00000 0.00002 0.00002 2.07404 A10 2.20423 0.00001 0.00000 0.00009 0.00009 2.20432 A11 2.06055 0.00000 0.00000 -0.00004 -0.00004 2.06051 A12 2.01822 -0.00001 0.00000 -0.00005 -0.00005 2.01817 A13 2.20423 0.00001 0.00000 0.00009 0.00009 2.20432 A14 2.01822 -0.00001 0.00000 -0.00005 -0.00005 2.01817 A15 2.06055 0.00000 0.00000 -0.00004 -0.00004 2.06051 A16 2.18044 0.00000 0.00000 -0.00001 -0.00001 2.18043 A17 2.07402 0.00000 0.00000 0.00002 0.00002 2.07404 A18 2.02869 0.00000 0.00000 -0.00001 -0.00001 2.02867 A19 1.94432 0.00000 0.00000 0.00002 0.00002 1.94434 A20 1.94212 -0.00001 0.00000 -0.00004 -0.00004 1.94207 A21 1.94754 0.00000 0.00000 0.00003 0.00003 1.94757 A22 1.85695 0.00000 0.00000 -0.00002 -0.00002 1.85693 A23 1.88656 0.00000 0.00000 0.00001 0.00001 1.88657 A24 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 D1 -2.09190 0.00000 0.00000 0.00025 0.00025 -2.09165 D2 1.05927 0.00000 0.00000 0.00022 0.00022 1.05949 D3 0.01182 0.00000 0.00000 0.00024 0.00024 0.01206 D4 -3.12019 0.00000 0.00000 0.00021 0.00021 -3.11998 D5 2.12217 0.00000 0.00000 0.00028 0.00028 2.12246 D6 -1.00984 0.00000 0.00000 0.00026 0.00026 -1.00958 D7 3.11369 0.00000 0.00000 -0.00002 -0.00002 3.11366 D8 -0.05008 0.00000 0.00000 -0.00002 -0.00002 -0.05010 D9 -0.03771 0.00000 0.00000 0.00000 0.00000 -0.03771 D10 3.08171 0.00000 0.00000 0.00000 0.00000 3.08171 D11 -0.51290 0.00000 0.00000 0.00025 0.00025 -0.51265 D12 2.65040 0.00000 0.00000 0.00025 0.00025 2.65065 D13 2.65040 0.00000 0.00000 0.00025 0.00025 2.65065 D14 -0.46949 0.00000 0.00000 0.00025 0.00025 -0.46924 D15 3.11369 0.00000 0.00000 -0.00002 -0.00002 3.11366 D16 -0.03771 0.00000 0.00000 0.00000 0.00000 -0.03771 D17 -0.05008 0.00000 0.00000 -0.00002 -0.00002 -0.05010 D18 3.08171 0.00000 0.00000 0.00000 0.00000 3.08171 D19 2.12217 0.00000 0.00000 0.00028 0.00028 2.12246 D20 -2.09190 0.00000 0.00000 0.00025 0.00025 -2.09165 D21 0.01182 0.00000 0.00000 0.00024 0.00024 0.01206 D22 -1.00984 0.00000 0.00000 0.00026 0.00026 -1.00958 D23 1.05927 0.00000 0.00000 0.00022 0.00022 1.05949 D24 -3.12019 0.00000 0.00000 0.00021 0.00021 -3.11998 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-5.311169D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0992 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4679 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0918 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5003 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0908 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0992 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2751 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.5857 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4011 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.8628 -DE/DX = 0.0 ! ! A5 A(14,1,16) 106.3954 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.0919 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9301 -DE/DX = 0.0 ! ! A8 A(1,2,13) 116.2351 -DE/DX = 0.0 ! ! A9 A(3,2,13) 118.8326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.2929 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.0606 -DE/DX = 0.0 ! ! A12 A(4,3,12) 115.6354 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.2929 -DE/DX = 0.0 ! ! A14 A(3,4,11) 115.6354 -DE/DX = 0.0 ! ! A15 A(5,4,11) 118.0606 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.9301 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.8326 -DE/DX = 0.0 ! ! A18 A(6,5,10) 116.2351 -DE/DX = 0.0 ! ! A19 A(5,6,7) 111.4011 -DE/DX = 0.0 ! ! A20 A(5,6,8) 111.2751 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.5857 -DE/DX = 0.0 ! ! A22 A(7,6,8) 106.3954 -DE/DX = 0.0 ! ! A23 A(7,6,9) 108.0919 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.8628 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -119.857 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 60.6917 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.6774 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) -178.7739 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 121.5917 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -57.8597 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.4011 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -2.8694 -DE/DX = 0.0 ! ! D9 D(13,2,3,4) -2.1607 -DE/DX = 0.0 ! ! D10 D(13,2,3,12) 176.5688 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -29.3869 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 151.8566 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) 151.8566 -DE/DX = 0.0 ! ! D14 D(12,3,4,11) -26.8999 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.4011 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) -2.1607 -DE/DX = 0.0 ! ! D17 D(11,4,5,6) -2.8694 -DE/DX = 0.0 ! ! D18 D(11,4,5,10) 176.5688 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 121.5917 -DE/DX = 0.0 ! ! D20 D(4,5,6,8) -119.857 -DE/DX = 0.0 ! ! D21 D(4,5,6,9) 0.6774 -DE/DX = 0.0 ! ! D22 D(10,5,6,7) -57.8597 -DE/DX = 0.0 ! ! D23 D(10,5,6,8) 60.6917 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) -178.7739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C6H10\BESSELMAN\14-Apr-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H10 gauche,E,E-2,4-hexadiene Cs\\0,1\C,-0.0229071586,-0.007263761 9,0.0210194145\C,0.0282934216,-0.1209219139,1.5160979293\C,1.133178165 4,0.0378136545,2.2615368135\C,1.2112835415,-0.0341271744,3.7255460649\ C,0.2320640925,0.2759815875,4.5896110129\C,0.3341180781,0.1586298377,6 .0817949799\H,0.1568000398,1.1254175586,6.5730952998\H,-0.4202459608,- 0.5346474146,6.4798509853\H,1.3203284274,-0.2042450303,6.390977611\H,- 0.7145869843,0.6516381048,4.1991088559\H,2.1725055027,-0.3545776856,4. 1320967579\H,2.0784347545,0.2197923238,1.7464704106\H,-0.9124016223,-0 .3594962209,2.0140267889\H,-0.7096058344,0.7906811294,-0.2950120943\H, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 14 07:28:13 2019.