Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610485/Gau-11968.inp" -scrdir="/scratch/webmo-5066/610485/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11969. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ----- C8H12 ----- 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 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50708 B2 1.34275 B3 1.34479 B4 1.34512 B5 1.34479 B6 1.34275 B7 1.50708 B8 1.11389 B9 1.11367 B10 1.11387 B11 1.10108 B12 1.10396 B13 1.10591 B14 1.10591 B15 1.10396 B16 1.10108 B17 1.11389 B18 1.11367 B19 1.11387 A1 123.67507 A2 128.25353 A3 132.46734 A4 132.46734 A5 128.25353 A6 123.67507 A7 109.87957 A8 112.792 A9 110.09755 A10 114.85874 A11 116.31535 A12 114.19835 A13 114.19835 A14 116.31535 A15 114.85874 A16 109.87957 A17 112.792 A18 110.09755 D1 -176.94251 D2 -14.14381 D3 -22.2354 D4 -14.14381 D5 -176.94251 D6 -123.9559 D7 -3.82522 D8 116.7667 D9 59.80255 D10 173.37157 D11 162.34169 D12 162.34169 D13 173.37157 D14 -176.24155 D15 -123.9559 D16 -3.82522 D17 116.7667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 estimate D2E/DX2 ! ! R2 R(1,18) 1.1139 estimate D2E/DX2 ! ! R3 R(1,19) 1.1137 estimate D2E/DX2 ! ! R4 R(1,20) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.3428 estimate D2E/DX2 ! ! R6 R(2,17) 1.1011 estimate D2E/DX2 ! ! R7 R(3,4) 1.3448 estimate D2E/DX2 ! ! R8 R(3,16) 1.104 estimate D2E/DX2 ! ! R9 R(4,5) 1.3451 estimate D2E/DX2 ! ! R10 R(4,15) 1.1059 estimate D2E/DX2 ! ! R11 R(5,6) 1.3448 estimate D2E/DX2 ! ! R12 R(5,14) 1.1059 estimate D2E/DX2 ! ! R13 R(6,7) 1.3428 estimate D2E/DX2 ! ! R14 R(6,13) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.5071 estimate D2E/DX2 ! ! R16 R(7,12) 1.1011 estimate D2E/DX2 ! ! R17 R(8,9) 1.1139 estimate D2E/DX2 ! ! R18 R(8,10) 1.1137 estimate D2E/DX2 ! ! R19 R(8,11) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.8796 estimate D2E/DX2 ! ! A2 A(2,1,19) 112.792 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.0976 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.6663 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.3637 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.9086 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.6751 estimate D2E/DX2 ! ! A8 A(1,2,17) 114.8587 estimate D2E/DX2 ! ! A9 A(3,2,17) 121.3572 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.2535 estimate D2E/DX2 ! ! A11 A(2,3,16) 115.0481 estimate D2E/DX2 ! ! A12 A(4,3,16) 116.3154 estimate D2E/DX2 ! ! A13 A(3,4,5) 132.4673 estimate D2E/DX2 ! ! A14 A(3,4,15) 113.2005 estimate D2E/DX2 ! ! A15 A(5,4,15) 114.1984 estimate D2E/DX2 ! ! A16 A(4,5,6) 132.4673 estimate D2E/DX2 ! ! A17 A(4,5,14) 114.1984 estimate D2E/DX2 ! ! A18 A(6,5,14) 113.2005 estimate D2E/DX2 ! ! A19 A(5,6,7) 128.2535 estimate D2E/DX2 ! ! A20 A(5,6,13) 116.3154 estimate D2E/DX2 ! ! A21 A(7,6,13) 115.0481 estimate D2E/DX2 ! ! A22 A(6,7,8) 123.6751 estimate D2E/DX2 ! ! A23 A(6,7,12) 121.3572 estimate D2E/DX2 ! ! A24 A(8,7,12) 114.8587 estimate D2E/DX2 ! ! A25 A(7,8,9) 109.8796 estimate D2E/DX2 ! ! A26 A(7,8,10) 112.792 estimate D2E/DX2 ! ! A27 A(7,8,11) 110.0976 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.6663 estimate D2E/DX2 ! ! A29 A(9,8,11) 108.3637 estimate D2E/DX2 ! ! A30 A(10,8,11) 107.9086 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -123.9559 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 59.8025 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -3.8252 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 179.9332 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 116.7667 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -59.4749 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -176.9425 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -4.3779 estimate D2E/DX2 ! ! D9 D(17,2,3,4) -0.9364 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 171.6282 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -14.1438 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 161.314 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 173.3716 estimate D2E/DX2 ! ! D14 D(16,3,4,15) -11.1706 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -22.2354 estimate D2E/DX2 ! ! D16 D(3,4,5,14) 162.3417 estimate D2E/DX2 ! ! D17 D(15,4,5,6) 162.3417 estimate D2E/DX2 ! ! D18 D(15,4,5,14) -13.0812 estimate D2E/DX2 ! ! D19 D(4,5,6,7) -14.1438 estimate D2E/DX2 ! ! D20 D(4,5,6,13) 173.3716 estimate D2E/DX2 ! ! D21 D(14,5,6,7) 161.314 estimate D2E/DX2 ! ! D22 D(14,5,6,13) -11.1706 estimate D2E/DX2 ! ! D23 D(5,6,7,8) -176.9425 estimate D2E/DX2 ! ! D24 D(5,6,7,12) -0.9364 estimate D2E/DX2 ! ! D25 D(13,6,7,8) -4.3779 estimate D2E/DX2 ! ! D26 D(13,6,7,12) 171.6282 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -123.9559 estimate D2E/DX2 ! ! D28 D(6,7,8,10) -3.8252 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 116.7667 estimate D2E/DX2 ! ! D30 D(12,7,8,9) 59.8025 estimate D2E/DX2 ! ! D31 D(12,7,8,10) 179.9332 estimate D2E/DX2 ! ! D32 D(12,7,8,11) -59.4749 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 91 maximum allowed number of steps= 120. 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 1.507082 3 6 0 1.117433 0.000000 2.251615 4 6 0 1.225613 -0.056327 3.590859 5 6 0 0.332873 0.115977 4.582164 6 6 0 -0.847026 0.758591 4.639917 7 6 0 -1.356533 1.641406 3.765830 8 6 0 -2.669334 2.353761 3.966825 9 1 0 -3.339275 2.165895 3.096981 10 1 0 -3.205156 2.020139 4.884351 11 1 0 -2.500394 3.451677 4.048962 12 1 0 -0.798164 1.944858 2.866654 13 1 0 -1.425104 0.637518 5.572596 14 1 0 0.655016 -0.291992 5.558295 15 1 0 2.229649 -0.367973 3.934126 16 1 0 2.059334 -0.076345 1.680897 17 1 0 -0.996913 -0.065489 1.969957 18 1 0 -0.585091 0.868875 -0.378771 19 1 0 1.024425 0.068495 -0.431421 20 1 0 -0.471096 -0.933959 -0.382748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507082 0.000000 3 C 2.513648 1.342753 0.000000 4 C 3.794676 2.418145 1.344786 0.000000 5 C 4.595703 3.095220 2.461797 1.345125 0.000000 6 C 4.777211 3.332802 3.184108 2.461797 1.344786 7 C 4.326184 3.104245 3.332802 3.095220 2.418145 8 C 5.329281 4.326184 4.777211 4.595703 3.794676 9 H 5.043129 4.285982 5.026728 5.101018 4.460113 10 H 6.181494 5.075424 5.449498 5.061278 4.029242 11 H 5.878787 4.962580 5.313493 5.138003 4.408923 12 H 3.554890 2.503593 2.798260 2.936816 2.750823 13 H 5.787156 4.354969 4.230820 3.381568 2.084093 14 H 5.604368 4.114199 3.351600 2.062019 1.105914 15 H 4.536969 3.316215 2.050188 1.105914 2.062019 16 H 2.659342 2.068066 1.103958 2.084093 3.381568 17 H 2.208813 1.101080 2.134029 2.750823 2.936816 18 H 1.113886 2.157247 3.251532 4.460113 5.101018 19 H 1.113671 2.193612 2.685521 4.029242 5.061278 20 H 1.113870 2.160015 3.214898 4.408923 5.138003 6 7 8 9 10 6 C 0.000000 7 C 1.342753 0.000000 8 C 2.513648 1.507082 0.000000 9 H 3.251532 2.157247 1.113886 0.000000 10 H 2.685521 2.193612 1.113671 1.798311 0.000000 11 H 3.214898 2.160015 1.113870 1.806439 1.801073 12 H 2.134029 1.101080 2.208813 2.561084 3.141715 13 H 1.103958 2.068066 2.659342 3.482622 2.356673 14 H 2.050188 3.316215 4.536969 5.296568 4.549843 15 H 3.351600 4.114199 5.604368 6.175291 6.011914 16 H 4.230820 4.354969 5.787156 6.014808 6.509394 17 H 2.798260 2.503593 3.554890 3.425773 4.209498 18 H 5.026728 4.285982 5.043129 4.620459 5.990876 19 H 5.449498 5.075424 6.181494 5.990876 7.067934 20 H 5.313493 4.962580 5.878787 5.472117 6.629035 11 12 13 14 15 11 H 0.000000 12 H 2.562409 0.000000 13 H 3.375975 3.069905 0.000000 14 H 5.123452 3.789480 2.278397 0.000000 15 H 6.080809 3.956810 4.129506 2.263442 0.000000 16 H 6.232639 3.695481 5.272213 4.129506 2.278397 17 H 4.353524 2.210218 3.695481 3.956810 3.789480 18 H 5.472117 3.425773 6.014808 6.175291 5.296568 19 H 6.629035 4.209498 6.509394 6.011914 4.549843 20 H 6.556821 4.353524 6.232639 6.080809 5.123452 16 17 18 19 20 16 H 0.000000 17 H 3.069905 0.000000 18 H 3.482622 2.561084 0.000000 19 H 2.356673 3.141715 1.798311 0.000000 20 H 3.375975 2.562409 1.806439 1.801073 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.304454 2.647190 -1.499918 2 6 0 -0.007996 1.552102 -0.507855 3 6 0 -0.544905 1.495899 0.721599 4 6 0 -0.304454 0.599706 1.694980 5 6 0 0.304454 -0.599706 1.694980 6 6 0 0.544905 -1.495899 0.721599 7 6 0 0.007996 -1.552102 -0.507855 8 6 0 0.304454 -2.647190 -1.499918 9 1 0 0.687023 -2.205711 -2.448327 10 1 0 1.068298 -3.368629 -1.130688 11 1 0 -0.624106 -3.218457 -1.728253 12 1 0 -0.742906 -0.818142 -0.839256 13 1 0 1.174682 -2.359911 0.996534 14 1 0 0.612113 -0.951898 2.697154 15 1 0 -0.612113 0.951898 2.697154 16 1 0 -1.174682 2.359911 0.996534 17 1 0 0.742906 0.818142 -0.839256 18 1 0 -0.687023 2.205711 -2.448327 19 1 0 -1.068298 3.368629 -1.130688 20 1 0 0.624106 3.218457 -1.728253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6383972 1.3421002 0.9266803 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 340.8571045309 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.27D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (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=81780479. 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) = -311.991821968 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18552 -10.18551 -10.18318 -10.18318 -10.17225 Alpha occ. eigenvalues -- -10.17194 -10.17144 -10.17096 -0.83023 -0.78901 Alpha occ. eigenvalues -- -0.75026 -0.70886 -0.65374 -0.59762 -0.56373 Alpha occ. eigenvalues -- -0.50060 -0.48670 -0.46196 -0.42758 -0.40979 Alpha occ. eigenvalues -- -0.40956 -0.39128 -0.37833 -0.37037 -0.34735 Alpha occ. eigenvalues -- -0.33714 -0.33513 -0.32703 -0.27255 -0.18002 Alpha virt. eigenvalues -- -0.05191 0.05891 0.08880 0.10915 0.11324 Alpha virt. eigenvalues -- 0.13192 0.14055 0.14940 0.15624 0.16764 Alpha virt. eigenvalues -- 0.17255 0.19206 0.19323 0.20882 0.22392 Alpha virt. eigenvalues -- 0.27187 0.27781 0.34334 0.36360 0.39974 Alpha virt. eigenvalues -- 0.44586 0.47710 0.47803 0.51845 0.54044 Alpha virt. eigenvalues -- 0.55201 0.57350 0.58004 0.59794 0.62823 Alpha virt. eigenvalues -- 0.63083 0.63355 0.64818 0.65167 0.67428 Alpha virt. eigenvalues -- 0.70559 0.72820 0.72991 0.75472 0.75997 Alpha virt. eigenvalues -- 0.76259 0.78425 0.84552 0.84802 0.86540 Alpha virt. eigenvalues -- 0.87236 0.87696 0.88353 0.90371 0.91378 Alpha virt. eigenvalues -- 0.93357 0.93747 0.93976 0.94463 0.98949 Alpha virt. eigenvalues -- 1.05094 1.06058 1.10659 1.12037 1.19103 Alpha virt. eigenvalues -- 1.19147 1.23468 1.27440 1.35178 1.37704 Alpha virt. eigenvalues -- 1.38173 1.44249 1.48315 1.50842 1.53208 Alpha virt. eigenvalues -- 1.64045 1.64594 1.68041 1.77843 1.81029 Alpha virt. eigenvalues -- 1.83269 1.87622 1.90324 1.90522 1.94827 Alpha virt. eigenvalues -- 1.99710 2.01242 2.01543 2.07604 2.11434 Alpha virt. eigenvalues -- 2.15032 2.19282 2.21466 2.24817 2.27843 Alpha virt. eigenvalues -- 2.30132 2.32903 2.33552 2.37688 2.46261 Alpha virt. eigenvalues -- 2.47163 2.48901 2.61271 2.66144 2.67352 Alpha virt. eigenvalues -- 2.75653 2.77696 2.90782 3.03576 3.04856 Alpha virt. eigenvalues -- 3.39878 4.13631 4.13747 4.16189 4.21992 Alpha virt. eigenvalues -- 4.31347 4.36406 4.45680 4.66629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110316 0.357807 -0.015757 0.006557 0.000284 0.000071 2 C 0.357807 4.950955 0.658080 -0.043361 -0.021205 -0.000536 3 C -0.015757 0.658080 4.812357 0.469251 -0.053769 -0.017478 4 C 0.006557 -0.043361 0.469251 4.877970 0.624799 -0.053769 5 C 0.000284 -0.021205 -0.053769 0.624799 4.877970 0.469251 6 C 0.000071 -0.000536 -0.017478 -0.053769 0.469251 4.812357 7 C 0.000193 -0.017241 -0.000536 -0.021205 -0.043361 0.658080 8 C -0.000017 0.000193 0.000071 0.000284 0.006557 -0.015757 9 H -0.000008 0.000435 0.000024 -0.000029 -0.000201 -0.001571 10 H 0.000000 -0.000007 -0.000004 0.000013 0.000326 -0.004212 11 H 0.000001 -0.000077 -0.000007 0.000034 -0.000158 -0.001927 12 H 0.000272 0.009079 0.002048 0.003452 -0.012626 -0.039776 13 H -0.000000 -0.000181 0.000053 0.008055 -0.036955 0.353238 14 H 0.000004 0.000024 0.007761 -0.037829 0.345356 -0.053666 15 H -0.000261 0.007824 -0.053666 0.345356 -0.037829 0.007761 16 H -0.013083 -0.064679 0.353238 -0.036955 0.008055 0.000053 17 H -0.054334 0.359714 -0.039776 -0.012626 0.003452 0.002048 18 H 0.363848 -0.034777 -0.001571 -0.000201 -0.000029 0.000024 19 H 0.371002 -0.036626 -0.004212 0.000326 0.000013 -0.000004 20 H 0.360150 -0.030424 -0.001927 -0.000158 0.000034 -0.000007 7 8 9 10 11 12 1 C 0.000193 -0.000017 -0.000008 0.000000 0.000001 0.000272 2 C -0.017241 0.000193 0.000435 -0.000007 -0.000077 0.009079 3 C -0.000536 0.000071 0.000024 -0.000004 -0.000007 0.002048 4 C -0.021205 0.000284 -0.000029 0.000013 0.000034 0.003452 5 C -0.043361 0.006557 -0.000201 0.000326 -0.000158 -0.012626 6 C 0.658080 -0.015757 -0.001571 -0.004212 -0.001927 -0.039776 7 C 4.950955 0.357807 -0.034777 -0.036626 -0.030424 0.359714 8 C 0.357807 5.110316 0.363848 0.371002 0.360150 -0.054334 9 H -0.034777 0.363848 0.586421 -0.029762 -0.035126 0.000573 10 H -0.036626 0.371002 -0.029762 0.563996 -0.026663 0.004016 11 H -0.030424 0.360150 -0.035126 -0.026663 0.581318 -0.001246 12 H 0.359714 -0.054334 0.000573 0.004016 -0.001246 0.584525 13 H -0.064679 -0.013083 0.000032 0.008024 0.000436 0.006318 14 H 0.007824 -0.000261 -0.000000 -0.000010 0.000012 -0.000068 15 H 0.000024 0.000004 -0.000000 0.000000 -0.000000 -0.000006 16 H -0.000181 -0.000000 0.000000 0.000000 -0.000000 0.000077 17 H 0.009079 0.000272 -0.000122 -0.000029 0.000049 -0.005560 18 H 0.000435 -0.000008 -0.000028 0.000000 0.000002 -0.000122 19 H -0.000007 0.000000 0.000000 -0.000000 -0.000000 -0.000029 20 H -0.000077 0.000001 0.000002 -0.000000 -0.000000 0.000049 13 14 15 16 17 18 1 C -0.000000 0.000004 -0.000261 -0.013083 -0.054334 0.363848 2 C -0.000181 0.000024 0.007824 -0.064679 0.359714 -0.034777 3 C 0.000053 0.007761 -0.053666 0.353238 -0.039776 -0.001571 4 C 0.008055 -0.037829 0.345356 -0.036955 -0.012626 -0.000201 5 C -0.036955 0.345356 -0.037829 0.008055 0.003452 -0.000029 6 C 0.353238 -0.053666 0.007761 0.000053 0.002048 0.000024 7 C -0.064679 0.007824 0.000024 -0.000181 0.009079 0.000435 8 C -0.013083 -0.000261 0.000004 -0.000000 0.000272 -0.000008 9 H 0.000032 -0.000000 -0.000000 0.000000 -0.000122 -0.000028 10 H 0.008024 -0.000010 0.000000 0.000000 -0.000029 0.000000 11 H 0.000436 0.000012 -0.000000 -0.000000 0.000049 0.000002 12 H 0.006318 -0.000068 -0.000006 0.000077 -0.005560 -0.000122 13 H 0.637822 -0.011197 -0.000264 0.000004 0.000077 0.000000 14 H -0.011197 0.639200 -0.013277 -0.000264 -0.000006 -0.000000 15 H -0.000264 -0.013277 0.639200 -0.011197 -0.000068 -0.000000 16 H 0.000004 -0.000264 -0.011197 0.637822 0.006318 0.000032 17 H 0.000077 -0.000006 -0.000068 0.006318 0.584525 0.000573 18 H 0.000000 -0.000000 -0.000000 0.000032 0.000573 0.586421 19 H 0.000000 0.000000 -0.000010 0.008024 0.004016 -0.029762 20 H -0.000000 -0.000000 0.000012 0.000436 -0.001246 -0.035126 19 20 1 C 0.371002 0.360150 2 C -0.036626 -0.030424 3 C -0.004212 -0.001927 4 C 0.000326 -0.000158 5 C 0.000013 0.000034 6 C -0.000004 -0.000007 7 C -0.000007 -0.000077 8 C 0.000000 0.000001 9 H 0.000000 0.000002 10 H -0.000000 -0.000000 11 H -0.000000 -0.000000 12 H -0.000029 0.000049 13 H 0.000000 -0.000000 14 H 0.000000 -0.000000 15 H -0.000010 0.000012 16 H 0.008024 0.000436 17 H 0.004016 -0.001246 18 H -0.029762 -0.035126 19 H 0.563996 -0.026663 20 H -0.026663 0.581318 Mulliken charges: 1 1 C -0.487044 2 C -0.095000 3 C -0.114182 4 C -0.129965 5 C -0.129965 6 C -0.114182 7 C -0.095000 8 C -0.487044 9 H 0.150287 10 H 0.149936 11 H 0.153626 12 H 0.143644 13 H 0.112300 14 H 0.116399 15 H 0.116399 16 H 0.112300 17 H 0.143644 18 H 0.150287 19 H 0.149936 20 H 0.153626 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033196 2 C 0.048645 3 C -0.001882 4 C -0.013566 5 C -0.013566 6 C -0.001882 7 C 0.048645 8 C -0.033196 Electronic spatial extent (au): = 1306.0563 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6355 Tot= 0.6355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8345 YY= -47.7206 ZZ= -47.6872 XY= -1.8299 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0870 YY= 1.0268 ZZ= 1.0602 XY= -1.8299 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 2.8715 XYY= -0.0000 XXY= 0.0000 XXZ= -1.4509 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4389 XYZ= -4.2983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.7411 YYYY= -1082.1400 ZZZZ= -572.2996 XXXY= 83.4367 XXXZ= -0.0000 YYYX= 69.6708 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -194.7479 XXZZ= -118.5119 YYZZ= -280.9356 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 22.8518 N-N= 3.408571045309D+02 E-N=-1.403187591181D+03 KE= 3.092662870502D+02 Symmetry A KE= 1.546586405772D+02 Symmetry B KE= 1.546076464730D+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 0.001130396 -0.001304323 -0.002708761 2 6 -0.010404428 -0.004764098 -0.018338266 3 6 0.002546112 0.005040575 -0.092518791 4 6 0.036859556 -0.017671612 0.078248730 5 6 0.071970755 -0.041382191 0.030025009 6 6 -0.083303619 0.038780286 0.012174288 7 6 -0.012416144 0.017147060 -0.004365599 8 6 -0.001880543 0.001711370 0.001962451 9 1 0.004194847 0.005118781 0.007163167 10 1 0.006789777 0.002582889 -0.008832789 11 1 -0.004859193 -0.008094271 -0.002710163 12 1 -0.004950206 -0.005757255 0.007174841 13 1 0.001537957 -0.002822815 -0.007195018 14 1 0.001815058 0.006229803 -0.006815894 15 1 -0.009122890 -0.002264407 -0.000454565 16 1 -0.005117743 0.004765289 0.003633539 17 1 0.009601176 0.003233533 -0.002547657 18 1 0.003285823 -0.009177963 0.000279246 19 1 -0.009766153 -0.000967840 0.005871635 20 1 0.002089463 0.009597189 -0.000045402 ------------------------------------------------------------------- Cartesian Forces: Max 0.092518791 RMS 0.024114392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106738618 RMS 0.018623922 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00672 0.00672 0.01613 0.01613 0.02815 Eigenvalues --- 0.02819 0.02819 0.02826 0.02826 0.02846 Eigenvalues --- 0.02846 0.02859 0.02859 0.07036 0.07036 Eigenvalues --- 0.07352 0.07352 0.15948 0.15948 0.15978 Eigenvalues --- 0.15978 0.15984 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22005 Eigenvalues --- 0.22005 0.22009 0.22009 0.22023 0.22023 Eigenvalues --- 0.31646 0.31646 0.32192 0.32192 0.32194 Eigenvalues --- 0.32194 0.32214 0.32214 0.33037 0.33037 Eigenvalues --- 0.33248 0.33248 0.33563 0.33563 0.56072 Eigenvalues --- 0.56146 0.56146 0.56592 0.56592 RFO step: Lambda=-5.30523248D-02 EMin= 6.72269920D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.30523386 RMS(Int)= 0.00681442 Iteration 2 RMS(Cart)= 0.01739735 RMS(Int)= 0.00004702 Iteration 3 RMS(Cart)= 0.00010682 RMS(Int)= 0.00002884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002884 ClnCor: largest displacement from symmetrization is 1.42D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84797 -0.00340 0.00000 -0.00842 -0.00842 2.83955 R2 2.10494 -0.00898 0.00000 -0.02195 -0.02195 2.08299 R3 2.10453 -0.01132 0.00000 -0.02764 -0.02764 2.07689 R4 2.10491 -0.00891 0.00000 -0.02179 -0.02179 2.08312 R5 2.53744 0.01308 0.00000 0.01937 0.01937 2.55680 R6 2.08074 -0.00996 0.00000 -0.02347 -0.02347 2.05727 R7 2.54128 0.10674 0.00000 0.15918 0.15918 2.70046 R8 2.08618 -0.00657 0.00000 -0.01563 -0.01563 2.07055 R9 2.54192 0.03680 0.00000 0.05494 0.05494 2.59686 R10 2.08987 -0.00779 0.00000 -0.01861 -0.01861 2.07127 R11 2.54128 0.10674 0.00000 0.15918 0.15918 2.70046 R12 2.08987 -0.00779 0.00000 -0.01861 -0.01861 2.07127 R13 2.53744 0.01308 0.00000 0.01937 0.01937 2.55680 R14 2.08618 -0.00657 0.00000 -0.01563 -0.01563 2.07055 R15 2.84797 -0.00340 0.00000 -0.00842 -0.00842 2.83955 R16 2.08074 -0.00996 0.00000 -0.02347 -0.02347 2.05727 R17 2.10494 -0.00898 0.00000 -0.02195 -0.02195 2.08299 R18 2.10453 -0.01132 0.00000 -0.02764 -0.02764 2.07689 R19 2.10491 -0.00891 0.00000 -0.02179 -0.02179 2.08312 A1 1.91776 0.00382 0.00000 0.01605 0.01603 1.93379 A2 1.96859 -0.00347 0.00000 -0.01407 -0.01401 1.95458 A3 1.92156 0.00437 0.00000 0.01833 0.01832 1.93988 A4 1.87913 0.00012 0.00000 0.00144 0.00149 1.88063 A5 1.89130 -0.00487 0.00000 -0.02268 -0.02278 1.86853 A6 1.88336 -0.00027 0.00000 -0.00041 -0.00036 1.88300 A7 2.15854 0.00267 0.00000 0.00898 0.00898 2.16752 A8 2.00466 0.00038 0.00000 0.00294 0.00293 2.00760 A9 2.11808 -0.00302 0.00000 -0.01170 -0.01170 2.10638 A10 2.23845 0.01671 0.00000 0.05599 0.05600 2.29444 A11 2.00797 -0.00797 0.00000 -0.02649 -0.02648 1.98149 A12 2.03009 -0.00867 0.00000 -0.02949 -0.02949 2.00060 A13 2.31199 0.02222 0.00000 0.07447 0.07448 2.38647 A14 1.97572 -0.00873 0.00000 -0.02717 -0.02716 1.94856 A15 1.99314 -0.01346 0.00000 -0.04753 -0.04752 1.94562 A16 2.31199 0.02222 0.00000 0.07447 0.07448 2.38647 A17 1.99314 -0.01346 0.00000 -0.04753 -0.04752 1.94562 A18 1.97572 -0.00873 0.00000 -0.02717 -0.02716 1.94856 A19 2.23845 0.01671 0.00000 0.05599 0.05600 2.29444 A20 2.03009 -0.00867 0.00000 -0.02949 -0.02949 2.00060 A21 2.00797 -0.00797 0.00000 -0.02649 -0.02648 1.98149 A22 2.15854 0.00267 0.00000 0.00898 0.00898 2.16752 A23 2.11808 -0.00302 0.00000 -0.01170 -0.01170 2.10638 A24 2.00466 0.00038 0.00000 0.00294 0.00293 2.00760 A25 1.91776 0.00382 0.00000 0.01605 0.01603 1.93379 A26 1.96859 -0.00347 0.00000 -0.01407 -0.01401 1.95458 A27 1.92156 0.00437 0.00000 0.01833 0.01832 1.93988 A28 1.87913 0.00012 0.00000 0.00144 0.00149 1.88063 A29 1.89130 -0.00487 0.00000 -0.02268 -0.02278 1.86853 A30 1.88336 -0.00027 0.00000 -0.00041 -0.00036 1.88300 D1 -2.16344 -0.00024 0.00000 0.00006 0.00013 -2.16331 D2 1.04375 -0.00047 0.00000 -0.00327 -0.00322 1.04053 D3 -0.06676 0.00027 0.00000 0.00375 0.00376 -0.06301 D4 3.14043 0.00004 0.00000 0.00041 0.00041 3.14083 D5 2.03796 0.00067 0.00000 0.00666 0.00661 2.04457 D6 -1.03803 0.00045 0.00000 0.00333 0.00326 -1.03477 D7 -3.08823 0.00212 0.00000 0.02433 0.02434 -3.06389 D8 -0.07641 0.00193 0.00000 0.02139 0.02140 -0.05501 D9 -0.01634 0.00250 0.00000 0.02846 0.02845 0.01211 D10 2.99548 0.00231 0.00000 0.02552 0.02551 3.02099 D11 -0.24686 -0.00220 0.00000 -0.02542 -0.02542 -0.27228 D12 2.81546 -0.00280 0.00000 -0.03236 -0.03236 2.78311 D13 3.02590 -0.00208 0.00000 -0.02273 -0.02274 3.00317 D14 -0.19496 -0.00268 0.00000 -0.02967 -0.02967 -0.22463 D15 -0.38808 0.00086 0.00000 0.00823 0.00822 -0.37986 D16 2.83340 0.00128 0.00000 0.01445 0.01445 2.84784 D17 2.83340 0.00128 0.00000 0.01445 0.01445 2.84784 D18 -0.22831 0.00170 0.00000 0.02066 0.02067 -0.20764 D19 -0.24686 -0.00220 0.00000 -0.02542 -0.02542 -0.27228 D20 3.02590 -0.00208 0.00000 -0.02273 -0.02274 3.00317 D21 2.81546 -0.00280 0.00000 -0.03236 -0.03236 2.78311 D22 -0.19496 -0.00268 0.00000 -0.02967 -0.02967 -0.22463 D23 -3.08823 0.00212 0.00000 0.02433 0.02434 -3.06389 D24 -0.01634 0.00250 0.00000 0.02846 0.02845 0.01211 D25 -0.07641 0.00193 0.00000 0.02139 0.02140 -0.05501 D26 2.99548 0.00231 0.00000 0.02552 0.02551 3.02099 D27 -2.16344 -0.00024 0.00000 0.00006 0.00013 -2.16331 D28 -0.06676 0.00027 0.00000 0.00375 0.00376 -0.06301 D29 2.03796 0.00067 0.00000 0.00666 0.00661 2.04457 D30 1.04375 -0.00047 0.00000 -0.00327 -0.00322 1.04053 D31 3.14043 0.00004 0.00000 0.00041 0.00041 3.14083 D32 -1.03803 0.00045 0.00000 0.00333 0.00326 -1.03477 Item Value Threshold Converged? Maximum Force 0.106739 0.000450 NO RMS Force 0.018624 0.000300 NO Maximum Displacement 0.851844 0.001800 NO RMS Displacement 0.316272 0.001200 NO Predicted change in Energy=-2.905016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258903 -0.195192 -0.258724 2 6 0 0.106686 -0.095801 1.232863 3 6 0 1.142550 -0.072653 2.102955 4 6 0 1.178333 -0.066416 3.531514 5 6 0 0.291855 0.173979 4.553663 6 6 0 -0.945130 0.870848 4.715964 7 6 0 -1.563162 1.791438 3.940618 8 6 0 -2.834185 2.497918 4.319119 9 1 0 -3.607887 2.351661 3.547758 10 1 0 -3.239262 2.133123 5.273441 11 1 0 -2.672513 3.584284 4.413071 12 1 0 -1.118832 2.114778 3.000831 13 1 0 -1.430333 0.719751 5.686675 14 1 0 0.663828 -0.216957 5.507690 15 1 0 2.148823 -0.403932 3.913083 16 1 0 2.120288 -0.188816 1.622258 17 1 0 -0.920860 -0.102674 1.592416 18 1 0 -0.247258 0.645548 -0.760680 19 1 0 1.313922 -0.183069 -0.566428 20 1 0 -0.195509 -1.122711 -0.643918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502624 0.000000 3 C 2.524554 1.353001 0.000000 4 C 3.902286 2.536353 1.429020 0.000000 5 C 4.826638 3.336882 2.605855 1.374199 0.000000 6 C 5.228159 3.764667 3.475114 2.605855 1.429020 7 C 4.990099 3.698919 3.764667 3.336882 2.536353 8 C 6.146274 4.990099 5.228159 4.826638 3.902286 9 H 5.993983 5.014665 5.525524 5.362394 4.578443 10 H 6.947162 5.699978 5.841037 5.233301 4.101843 11 H 6.686053 5.601848 5.767541 5.379012 4.520777 12 H 4.225968 3.084520 3.271832 3.211884 2.857976 13 H 6.248072 4.781631 4.482263 3.473891 2.132491 14 H 5.780654 4.312683 3.441253 2.047597 1.096067 15 H 4.584685 3.383615 2.097354 1.096067 2.047597 16 H 2.646297 2.053015 1.095688 2.132491 3.473891 17 H 2.197070 1.088658 2.125844 2.857976 3.211884 18 H 1.102272 2.156175 3.263095 4.578443 5.362394 19 H 1.099042 2.168520 2.677156 4.101843 5.233301 20 H 1.102341 2.160595 3.230841 4.520777 5.379012 6 7 8 9 10 6 C 0.000000 7 C 1.353001 0.000000 8 C 2.524554 1.502624 0.000000 9 H 3.263095 2.156175 1.102272 0.000000 10 H 2.677156 2.168520 1.099042 1.778096 0.000000 11 H 3.230841 2.160595 1.102341 1.772865 1.779694 12 H 2.125844 1.088658 2.197070 2.559421 3.108266 13 H 1.095688 2.053015 2.646297 3.461190 2.332511 14 H 2.097354 3.383615 4.584685 5.355995 4.562002 15 H 3.441253 4.312683 5.780654 6.392688 6.108902 16 H 4.482263 4.781631 6.248072 6.555422 6.888201 17 H 3.271832 3.084520 4.225968 4.131252 4.891189 18 H 5.525524 5.014665 5.993983 5.724272 6.897506 19 H 5.841037 5.699978 6.947162 6.897506 7.758886 20 H 5.767541 5.601848 6.686053 6.425397 7.408105 11 12 13 14 15 11 H 0.000000 12 H 2.562771 0.000000 13 H 3.372036 3.042514 0.000000 14 H 5.174823 3.859949 2.301080 0.000000 15 H 6.277032 4.225360 4.149536 2.186994 0.000000 16 H 6.707895 4.207007 5.472832 4.149536 2.301080 17 H 4.961658 2.634373 4.207007 4.225360 3.859949 18 H 6.425397 4.131252 6.555422 6.392688 5.355995 19 H 7.408105 4.891189 6.888201 6.108902 4.562002 20 H 7.339243 4.961658 6.707895 6.277032 5.174823 16 17 18 19 20 16 H 0.000000 17 H 3.042514 0.000000 18 H 3.461190 2.559421 0.000000 19 H 2.332511 3.108266 1.778096 0.000000 20 H 3.372036 2.562771 1.772865 1.779694 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.257413 3.062337 -1.407789 2 6 0 0.010764 1.849428 -0.562325 3 6 0 -0.475819 1.671137 0.687500 4 6 0 -0.257413 0.637059 1.649310 5 6 0 0.257413 -0.637059 1.649310 6 6 0 0.475819 -1.671137 0.687500 7 6 0 -0.010764 -1.849428 -0.562325 8 6 0 0.257413 -3.062337 -1.407789 9 1 0 0.701220 -2.774908 -2.374963 10 1 0 0.948449 -3.761718 -0.916639 11 1 0 -0.675096 -3.606989 -1.629008 12 1 0 -0.690186 -1.121883 -1.003052 13 1 0 1.049778 -2.527041 1.059699 14 1 0 0.505751 -0.969511 2.663788 15 1 0 -0.505751 0.969511 2.663788 16 1 0 -1.049778 2.527041 1.059699 17 1 0 0.690186 1.121883 -1.003052 18 1 0 -0.701220 2.774908 -2.374963 19 1 0 -0.948449 3.761718 -0.916639 20 1 0 0.675096 3.606989 -1.629008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8282525 1.0366066 0.7822388 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 326.9822432547 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.75D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999841 0.000000 0.000000 0.017845 Ang= 2.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.013062830 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.001507457 0.000120829 0.000471618 2 6 -0.000274555 -0.001255741 0.003020867 3 6 -0.003033602 0.002877268 -0.026786802 4 6 -0.001653635 -0.004475170 0.025983095 5 6 0.024965493 -0.008174375 -0.002790457 6 6 -0.024323173 0.011967141 -0.000430067 7 6 0.003262210 -0.000365428 -0.000048491 8 6 0.000165836 -0.001028795 0.001193117 9 1 0.001254729 0.001455092 0.001425938 10 1 0.001323915 0.000491463 -0.001772035 11 1 -0.001102936 -0.001800768 -0.001045366 12 1 0.001082188 -0.003451867 -0.002129997 13 1 0.001721129 -0.004627146 -0.001939655 14 1 0.000284639 0.005347076 -0.001243720 15 1 -0.003659214 -0.003515955 -0.002113598 16 1 0.000294588 0.003533372 0.003945064 17 1 -0.000350087 0.003054613 0.002858353 18 1 0.000394669 -0.002350093 0.000215025 19 1 -0.001941834 -0.000156166 0.001157276 20 1 0.000082186 0.002354651 0.000029836 ------------------------------------------------------------------- Cartesian Forces: Max 0.026786802 RMS 0.007161409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017539746 RMS 0.005286435 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.12D-02 DEPred=-2.91D-02 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.5884D-01 Trust test= 7.31D-01 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00672 0.01602 0.01603 0.02744 Eigenvalues --- 0.02819 0.02825 0.02826 0.02834 0.02846 Eigenvalues --- 0.02852 0.02858 0.02915 0.07032 0.07032 Eigenvalues --- 0.07205 0.07207 0.15727 0.15953 0.15971 Eigenvalues --- 0.15981 0.15985 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.21970 Eigenvalues --- 0.22005 0.22011 0.22016 0.22025 0.26466 Eigenvalues --- 0.31624 0.31646 0.32192 0.32193 0.32194 Eigenvalues --- 0.32201 0.32214 0.32449 0.32988 0.33037 Eigenvalues --- 0.33239 0.33248 0.33563 0.34034 0.51287 Eigenvalues --- 0.56146 0.56479 0.56592 0.63862 RFO step: Lambda=-1.17876565D-02 EMin= 6.72269920D-03 Quartic linear search produced a step of -0.01746. Iteration 1 RMS(Cart)= 0.25936146 RMS(Int)= 0.00992376 Iteration 2 RMS(Cart)= 0.01876643 RMS(Int)= 0.00017859 Iteration 3 RMS(Cart)= 0.00019478 RMS(Int)= 0.00016617 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016617 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83955 -0.00185 0.00015 -0.00765 -0.00751 2.83204 R2 2.08299 -0.00207 0.00038 -0.01163 -0.01125 2.07174 R3 2.07689 -0.00219 0.00048 -0.01342 -0.01293 2.06395 R4 2.08312 -0.00203 0.00038 -0.01146 -0.01108 2.07205 R5 2.55680 -0.00457 -0.00034 -0.00271 -0.00305 2.55375 R6 2.05727 0.00126 0.00041 -0.00243 -0.00202 2.05524 R7 2.70046 0.01513 -0.00278 0.06705 0.06427 2.76473 R8 2.07055 -0.00184 0.00027 -0.00920 -0.00893 2.06162 R9 2.59686 -0.01213 -0.00096 -0.00648 -0.00744 2.58942 R10 2.07127 -0.00289 0.00032 -0.01299 -0.01266 2.05860 R11 2.70046 0.01513 -0.00278 0.06705 0.06427 2.76473 R12 2.07127 -0.00289 0.00032 -0.01299 -0.01266 2.05860 R13 2.55680 -0.00457 -0.00034 -0.00271 -0.00305 2.55375 R14 2.07055 -0.00184 0.00027 -0.00920 -0.00893 2.06162 R15 2.83955 -0.00185 0.00015 -0.00765 -0.00751 2.83204 R16 2.05727 0.00126 0.00041 -0.00243 -0.00202 2.05524 R17 2.08299 -0.00207 0.00038 -0.01163 -0.01125 2.07174 R18 2.07689 -0.00219 0.00048 -0.01342 -0.01293 2.06395 R19 2.08312 -0.00203 0.00038 -0.01146 -0.01108 2.07205 A1 1.93379 0.00102 -0.00028 0.00932 0.00904 1.94283 A2 1.95458 -0.00088 0.00024 -0.00724 -0.00699 1.94759 A3 1.93988 0.00067 -0.00032 0.00744 0.00713 1.94701 A4 1.88063 0.00025 -0.00003 0.00326 0.00325 1.88387 A5 1.86853 -0.00137 0.00040 -0.01550 -0.01511 1.85342 A6 1.88300 0.00026 0.00001 0.00206 0.00207 1.88508 A7 2.16752 0.00047 -0.00016 0.00458 0.00426 2.17178 A8 2.00760 0.00253 -0.00005 0.01592 0.01571 2.02331 A9 2.10638 -0.00295 0.00020 -0.01867 -0.01864 2.08774 A10 2.29444 -0.01051 -0.00098 -0.02940 -0.03069 2.26375 A11 1.98149 0.00930 0.00046 0.04026 0.04043 2.02192 A12 2.00060 0.00136 0.00051 -0.00576 -0.00557 1.99503 A13 2.38647 -0.01754 -0.00130 -0.05530 -0.05661 2.32986 A14 1.94856 0.00786 0.00047 0.02530 0.02576 1.97432 A15 1.94562 0.00967 0.00083 0.03068 0.03150 1.97712 A16 2.38647 -0.01754 -0.00130 -0.05530 -0.05661 2.32986 A17 1.94562 0.00967 0.00083 0.03068 0.03150 1.97712 A18 1.94856 0.00786 0.00047 0.02530 0.02576 1.97432 A19 2.29444 -0.01051 -0.00098 -0.02940 -0.03069 2.26375 A20 2.00060 0.00136 0.00051 -0.00576 -0.00557 1.99503 A21 1.98149 0.00930 0.00046 0.04026 0.04043 2.02192 A22 2.16752 0.00047 -0.00016 0.00458 0.00426 2.17178 A23 2.10638 -0.00295 0.00020 -0.01867 -0.01864 2.08774 A24 2.00760 0.00253 -0.00005 0.01592 0.01571 2.02331 A25 1.93379 0.00102 -0.00028 0.00932 0.00904 1.94283 A26 1.95458 -0.00088 0.00024 -0.00724 -0.00699 1.94759 A27 1.93988 0.00067 -0.00032 0.00744 0.00713 1.94701 A28 1.88063 0.00025 -0.00003 0.00326 0.00325 1.88387 A29 1.86853 -0.00137 0.00040 -0.01550 -0.01511 1.85342 A30 1.88300 0.00026 0.00001 0.00206 0.00207 1.88508 D1 -2.16331 0.00019 -0.00000 0.01696 0.01709 -2.14622 D2 1.04053 -0.00069 0.00006 -0.01610 -0.01617 1.02436 D3 -0.06301 0.00061 -0.00007 0.02264 0.02271 -0.04030 D4 3.14083 -0.00026 -0.00001 -0.01041 -0.01055 3.13028 D5 2.04457 0.00080 -0.00012 0.02548 0.02549 2.07007 D6 -1.03477 -0.00007 -0.00006 -0.00757 -0.00776 -1.04254 D7 -3.06389 0.00007 -0.00042 -0.00167 -0.00216 -3.06605 D8 -0.05501 0.00196 -0.00037 0.04954 0.04961 -0.00540 D9 0.01211 0.00118 -0.00050 0.03438 0.03344 0.04555 D10 3.02099 0.00307 -0.00045 0.08559 0.08521 3.10620 D11 -0.27228 0.00171 0.00044 0.03577 0.03598 -0.23630 D12 2.78311 0.00228 0.00057 0.04979 0.05010 2.83321 D13 3.00317 -0.00066 0.00040 -0.01860 -0.01795 2.98522 D14 -0.22463 -0.00008 0.00052 -0.00458 -0.00382 -0.22846 D15 -0.37986 0.00651 -0.00014 0.16284 0.16271 -0.21715 D16 2.84784 0.00600 -0.00025 0.14902 0.14877 2.99661 D17 2.84784 0.00600 -0.00025 0.14902 0.14877 2.99661 D18 -0.20764 0.00548 -0.00036 0.13520 0.13483 -0.07281 D19 -0.27228 0.00171 0.00044 0.03577 0.03598 -0.23630 D20 3.00317 -0.00066 0.00040 -0.01860 -0.01795 2.98522 D21 2.78311 0.00228 0.00057 0.04979 0.05010 2.83321 D22 -0.22463 -0.00008 0.00052 -0.00458 -0.00382 -0.22846 D23 -3.06389 0.00007 -0.00042 -0.00167 -0.00216 -3.06605 D24 0.01211 0.00118 -0.00050 0.03438 0.03344 0.04555 D25 -0.05501 0.00196 -0.00037 0.04954 0.04961 -0.00540 D26 3.02099 0.00307 -0.00045 0.08559 0.08521 3.10620 D27 -2.16331 0.00019 -0.00000 0.01696 0.01709 -2.14622 D28 -0.06301 0.00061 -0.00007 0.02264 0.02271 -0.04030 D29 2.04457 0.00080 -0.00012 0.02548 0.02549 2.07007 D30 1.04053 -0.00069 0.00006 -0.01610 -0.01617 1.02436 D31 3.14083 -0.00026 -0.00001 -0.01041 -0.01055 3.13028 D32 -1.03477 -0.00007 -0.00006 -0.00757 -0.00776 -1.04254 Item Value Threshold Converged? Maximum Force 0.017540 0.000450 NO RMS Force 0.005286 0.000300 NO Maximum Displacement 0.888784 0.001800 NO RMS Displacement 0.270395 0.001200 NO Predicted change in Energy=-6.836798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068696 0.008590 -0.100053 2 6 0 0.058554 0.054269 1.397868 3 6 0 1.155592 -0.087688 2.174142 4 6 0 1.267807 -0.147526 3.631633 5 6 0 0.406470 0.144345 4.656588 6 6 0 -0.877600 0.842163 4.724937 7 6 0 -1.484737 1.624930 3.805750 8 6 0 -2.769118 2.362040 4.035949 9 1 0 -3.526834 2.083675 3.294130 10 1 0 -3.178012 2.156884 5.027720 11 1 0 -2.633712 3.446129 3.942747 12 1 0 -1.020757 1.770404 2.832915 13 1 0 -1.378973 0.766459 5.690907 14 1 0 0.782597 -0.156070 5.633827 15 1 0 2.214993 -0.565170 3.970940 16 1 0 2.095392 -0.249884 1.644356 17 1 0 -0.915721 0.185692 1.863018 18 1 0 -0.350956 0.925822 -0.529581 19 1 0 1.080967 -0.113659 -0.491533 20 1 0 -0.544393 -0.816297 -0.482091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498652 0.000000 3 C 2.522414 1.351386 0.000000 4 C 3.922718 2.548082 1.463030 0.000000 5 C 4.770550 3.278477 2.603376 1.370263 0.000000 6 C 4.987068 3.544932 3.391909 2.603376 1.463030 7 C 4.503444 3.262916 3.544932 3.278477 2.548082 8 C 5.540616 4.503444 4.987068 4.770550 3.922718 9 H 5.362303 4.535340 5.281506 5.299127 4.592186 10 H 6.438194 5.298318 5.653419 5.198525 4.127537 11 H 5.955158 5.022889 5.474911 5.313473 4.544672 12 H 3.590710 2.483826 2.936492 3.090943 2.829634 13 H 6.017086 4.582999 4.418283 3.475833 2.155144 14 H 5.780497 4.302537 3.480406 2.060165 1.089366 15 H 4.637755 3.413888 2.139814 1.089366 2.060165 16 H 2.686497 2.074120 1.090965 2.155144 3.475833 17 H 2.203200 1.087588 2.112314 2.829634 3.090943 18 H 1.096320 2.154614 3.256840 4.592186 5.299127 19 H 1.092197 2.154847 2.666846 4.127537 5.198525 20 H 1.096480 2.157701 3.236725 4.544672 5.313473 6 7 8 9 10 6 C 0.000000 7 C 1.351386 0.000000 8 C 2.522414 1.498652 0.000000 9 H 3.256840 2.154614 1.096320 0.000000 10 H 2.666846 2.154847 1.092197 1.769851 0.000000 11 H 3.236725 2.157701 1.096480 1.753469 1.770758 12 H 2.112314 1.087588 2.203200 2.567349 3.101659 13 H 1.090965 2.074120 2.686497 3.477486 2.368468 14 H 2.139814 3.413888 4.637755 5.390904 4.626397 15 H 3.480406 4.302537 5.780497 6.359483 6.132770 16 H 4.418283 4.582999 6.017086 6.306876 6.711816 17 H 2.936492 2.483826 3.590710 3.531053 4.361066 18 H 5.281506 4.535340 5.362303 5.103684 6.355419 19 H 5.653419 5.298318 6.438194 6.355419 7.331878 20 H 5.474911 5.022889 5.955158 5.618241 6.792185 11 12 13 14 15 11 H 0.000000 12 H 2.577092 0.000000 13 H 3.436723 3.050302 0.000000 14 H 5.244688 3.848181 2.350894 0.000000 15 H 6.292952 4.149709 4.200965 2.232557 0.000000 16 H 6.427094 3.899311 5.429433 4.200965 2.350894 17 H 4.231691 1.860926 3.899311 4.149709 3.848181 18 H 5.618241 3.531053 6.306876 6.359483 5.390904 19 H 6.792185 4.361066 6.711816 6.132770 4.626397 20 H 6.489431 4.231691 6.427094 6.292952 5.244688 16 17 18 19 20 16 H 0.000000 17 H 3.050302 0.000000 18 H 3.477486 2.567349 0.000000 19 H 2.368468 3.101659 1.769851 0.000000 20 H 3.436723 2.577092 1.753469 1.770758 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.215620 2.761904 -1.526262 2 6 0 -0.013893 1.631399 -0.563339 3 6 0 -0.423341 1.642268 0.724480 4 6 0 -0.215620 0.650318 1.779630 5 6 0 0.215620 -0.650318 1.779630 6 6 0 0.423341 -1.642268 0.724480 7 6 0 0.013893 -1.631399 -0.563339 8 6 0 0.215620 -2.761904 -1.526262 9 1 0 0.765988 -2.434165 -2.415981 10 1 0 0.772048 -3.583720 -1.070300 11 1 0 -0.740525 -3.159082 -1.887240 12 1 0 -0.524394 -0.768618 -0.948961 13 1 0 0.926968 -2.551551 1.055792 14 1 0 0.385690 -1.047531 2.779638 15 1 0 -0.385690 1.047531 2.779638 16 1 0 -0.926968 2.551551 1.055792 17 1 0 0.524394 0.768618 -0.948961 18 1 0 -0.765988 2.434165 -2.415981 19 1 0 -0.772048 3.583720 -1.070300 20 1 0 0.740525 3.159082 -1.887240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5222998 1.2359082 0.8506092 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 331.9589413656 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.63D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 0.006892 Ang= 0.79 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.017742072 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.001084127 0.000229083 0.001254100 2 6 0.002115768 -0.001586391 0.002944308 3 6 -0.004043173 0.001494811 -0.001827989 4 6 -0.009055103 -0.000378622 0.005627215 5 6 0.006208448 0.001923282 -0.008459312 6 6 -0.001799417 0.001675512 -0.003984722 7 6 0.003055175 -0.001219480 0.002200190 8 6 0.000848691 -0.001277874 0.000668833 9 1 -0.001272120 -0.000574770 -0.001374455 10 1 -0.000947950 -0.000162761 0.002091855 11 1 0.000759092 0.001612095 -0.000138717 12 1 -0.000446390 0.002227366 0.003003434 13 1 0.000707449 -0.001427232 0.000896270 14 1 -0.000918946 0.001303099 0.001095618 15 1 0.000449623 -0.001048434 -0.001562541 16 1 0.001370779 0.000299538 0.001171330 17 1 0.001613576 -0.002860708 -0.001842218 18 1 -0.000765902 0.001680647 -0.000653144 19 1 0.002017475 -0.000417588 -0.001027799 20 1 -0.000981201 -0.001491573 -0.000082256 ------------------------------------------------------------------- Cartesian Forces: Max 0.009055103 RMS 0.002501916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014664304 RMS 0.003825093 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.68D-03 DEPred=-6.84D-03 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 8.4853D-01 1.1598D+00 Trust test= 6.84D-01 RLast= 3.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00672 0.01579 0.01601 0.02566 Eigenvalues --- 0.02819 0.02824 0.02824 0.02839 0.02842 Eigenvalues --- 0.02846 0.02874 0.04182 0.07023 0.07024 Eigenvalues --- 0.07133 0.07147 0.14658 0.15981 0.15987 Eigenvalues --- 0.15988 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16274 0.21990 Eigenvalues --- 0.22001 0.22008 0.22009 0.22103 0.30789 Eigenvalues --- 0.31646 0.31802 0.32192 0.32193 0.32194 Eigenvalues --- 0.32208 0.32214 0.32523 0.33037 0.33072 Eigenvalues --- 0.33228 0.33248 0.33563 0.37429 0.44942 Eigenvalues --- 0.56146 0.56592 0.56626 0.63500 RFO step: Lambda=-2.82788067D-03 EMin= 6.72269920D-03 Quartic linear search produced a step of -0.23103. Iteration 1 RMS(Cart)= 0.11730323 RMS(Int)= 0.00148949 Iteration 2 RMS(Cart)= 0.00272222 RMS(Int)= 0.00004172 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00004171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004171 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83204 0.00052 0.00173 -0.00225 -0.00051 2.83153 R2 2.07174 0.00196 0.00260 0.00020 0.00280 2.07455 R3 2.06395 0.00229 0.00299 0.00049 0.00348 2.06743 R4 2.07205 0.00170 0.00256 -0.00035 0.00221 2.07425 R5 2.55375 -0.00494 0.00070 -0.00993 -0.00923 2.54452 R6 2.05524 -0.00258 0.00047 -0.00568 -0.00522 2.05003 R7 2.76473 -0.00023 -0.01485 0.02340 0.00856 2.77328 R8 2.06162 0.00057 0.00206 -0.00246 -0.00040 2.06123 R9 2.58942 -0.00602 0.00172 -0.01621 -0.01449 2.57493 R10 2.05860 0.00031 0.00293 -0.00495 -0.00202 2.05658 R11 2.76473 -0.00023 -0.01485 0.02340 0.00856 2.77328 R12 2.05860 0.00031 0.00293 -0.00495 -0.00202 2.05658 R13 2.55375 -0.00494 0.00070 -0.00993 -0.00923 2.54452 R14 2.06162 0.00057 0.00206 -0.00246 -0.00040 2.06123 R15 2.83204 0.00052 0.00173 -0.00225 -0.00051 2.83153 R16 2.05524 -0.00258 0.00047 -0.00568 -0.00522 2.05003 R17 2.07174 0.00196 0.00260 0.00020 0.00280 2.07455 R18 2.06395 0.00229 0.00299 0.00049 0.00348 2.06743 R19 2.07205 0.00170 0.00256 -0.00035 0.00221 2.07425 A1 1.94283 -0.00006 -0.00209 0.00417 0.00208 1.94491 A2 1.94759 0.00051 0.00161 0.00005 0.00165 1.94925 A3 1.94701 -0.00089 -0.00165 -0.00244 -0.00409 1.94292 A4 1.88387 0.00001 -0.00075 0.00345 0.00269 1.88656 A5 1.85342 0.00037 0.00349 -0.00656 -0.00307 1.85035 A6 1.88508 0.00007 -0.00048 0.00114 0.00066 1.88574 A7 2.17178 -0.00239 -0.00098 -0.00705 -0.00800 2.16377 A8 2.02331 0.00030 -0.00363 0.00901 0.00542 2.02873 A9 2.08774 0.00206 0.00431 -0.00187 0.00247 2.09021 A10 2.26375 0.00836 0.00709 0.00831 0.01547 2.27922 A11 2.02192 -0.00269 -0.00934 0.01761 0.00834 2.03026 A12 1.99503 -0.00576 0.00129 -0.02530 -0.02393 1.97110 A13 2.32986 0.01466 0.01308 0.01531 0.02839 2.35824 A14 1.97432 -0.00929 -0.00595 -0.01976 -0.02572 1.94861 A15 1.97712 -0.00536 -0.00728 0.00498 -0.00230 1.97481 A16 2.32986 0.01466 0.01308 0.01531 0.02839 2.35824 A17 1.97712 -0.00536 -0.00728 0.00498 -0.00230 1.97481 A18 1.97432 -0.00929 -0.00595 -0.01976 -0.02572 1.94861 A19 2.26375 0.00836 0.00709 0.00831 0.01547 2.27922 A20 1.99503 -0.00576 0.00129 -0.02530 -0.02393 1.97110 A21 2.02192 -0.00269 -0.00934 0.01761 0.00834 2.03026 A22 2.17178 -0.00239 -0.00098 -0.00705 -0.00800 2.16377 A23 2.08774 0.00206 0.00431 -0.00187 0.00247 2.09021 A24 2.02331 0.00030 -0.00363 0.00901 0.00542 2.02873 A25 1.94283 -0.00006 -0.00209 0.00417 0.00208 1.94491 A26 1.94759 0.00051 0.00161 0.00005 0.00165 1.94925 A27 1.94701 -0.00089 -0.00165 -0.00244 -0.00409 1.94292 A28 1.88387 0.00001 -0.00075 0.00345 0.00269 1.88656 A29 1.85342 0.00037 0.00349 -0.00656 -0.00307 1.85035 A30 1.88508 0.00007 -0.00048 0.00114 0.00066 1.88574 D1 -2.14622 -0.00063 -0.00395 0.00922 0.00523 -2.14099 D2 1.02436 0.00035 0.00373 0.00568 0.00944 1.03380 D3 -0.04030 -0.00031 -0.00525 0.01654 0.01126 -0.02904 D4 3.13028 0.00067 0.00244 0.01300 0.01547 -3.13743 D5 2.07007 -0.00048 -0.00589 0.01633 0.01041 2.08048 D6 -1.04254 0.00050 0.00179 0.01279 0.01462 -1.02792 D7 -3.06605 0.00033 0.00050 0.00440 0.00492 -3.06113 D8 -0.00540 -0.00145 -0.01146 0.01342 0.00185 -0.00356 D9 0.04555 -0.00072 -0.00773 0.00823 0.00061 0.04616 D10 3.10620 -0.00250 -0.01969 0.01724 -0.00246 3.10374 D11 -0.23630 -0.00421 -0.00831 -0.06870 -0.07693 -0.31323 D12 2.83321 -0.00433 -0.01157 -0.05859 -0.07012 2.76308 D13 2.98522 -0.00256 0.00415 -0.07920 -0.07510 2.91012 D14 -0.22846 -0.00268 0.00088 -0.06909 -0.06829 -0.29675 D15 -0.21715 -0.00326 -0.03759 0.08311 0.04557 -0.17158 D16 2.99661 -0.00302 -0.03437 0.07375 0.03938 3.03600 D17 2.99661 -0.00302 -0.03437 0.07375 0.03938 3.03600 D18 -0.07281 -0.00278 -0.03115 0.06439 0.03320 -0.03961 D19 -0.23630 -0.00421 -0.00831 -0.06870 -0.07693 -0.31323 D20 2.98522 -0.00256 0.00415 -0.07920 -0.07510 2.91012 D21 2.83321 -0.00433 -0.01157 -0.05859 -0.07012 2.76308 D22 -0.22846 -0.00268 0.00088 -0.06909 -0.06829 -0.29675 D23 -3.06605 0.00033 0.00050 0.00440 0.00492 -3.06113 D24 0.04555 -0.00072 -0.00773 0.00823 0.00061 0.04616 D25 -0.00540 -0.00145 -0.01146 0.01342 0.00185 -0.00356 D26 3.10620 -0.00250 -0.01969 0.01724 -0.00246 3.10374 D27 -2.14622 -0.00063 -0.00395 0.00922 0.00523 -2.14099 D28 -0.04030 -0.00031 -0.00525 0.01654 0.01126 -0.02904 D29 2.07007 -0.00048 -0.00589 0.01633 0.01041 2.08048 D30 1.02436 0.00035 0.00373 0.00568 0.00944 1.03380 D31 3.13028 0.00067 0.00244 0.01300 0.01547 -3.13743 D32 -1.04254 0.00050 0.00179 0.01279 0.01462 -1.02792 Item Value Threshold Converged? Maximum Force 0.014664 0.000450 NO RMS Force 0.003825 0.000300 NO Maximum Displacement 0.344508 0.001800 NO RMS Displacement 0.118607 0.001200 NO Predicted change in Energy=-1.835442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164329 -0.072058 -0.180815 2 6 0 0.079446 -0.008170 1.313793 3 6 0 1.144797 -0.096950 2.132461 4 6 0 1.222219 -0.142401 3.597269 5 6 0 0.379773 0.178443 4.619038 6 6 0 -0.908164 0.873867 4.725470 7 6 0 -1.530908 1.701087 3.864675 8 6 0 -2.813053 2.414636 4.168145 9 1 0 -3.590758 2.172717 3.432059 10 1 0 -3.193443 2.157620 5.161204 11 1 0 -2.683530 3.503762 4.125053 12 1 0 -1.085417 1.906020 2.897003 13 1 0 -1.386723 0.736055 5.695899 14 1 0 0.768826 -0.097914 5.597125 15 1 0 2.157105 -0.584443 3.936350 16 1 0 2.115150 -0.225997 1.651310 17 1 0 -0.916280 0.085466 1.734045 18 1 0 -0.265157 0.824910 -0.645747 19 1 0 1.198813 -0.169969 -0.523125 20 1 0 -0.406771 -0.921575 -0.577042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498379 0.000000 3 C 2.512604 1.346503 0.000000 4 C 3.924028 2.556992 1.467557 0.000000 5 C 4.811211 3.324103 2.616136 1.362596 0.000000 6 C 5.110445 3.659631 3.446858 2.616136 1.467557 7 C 4.731159 3.467247 3.659631 3.324103 2.556992 8 C 5.827684 4.731159 5.110445 4.811211 3.924028 9 H 5.673848 4.765891 5.409789 5.343389 4.599039 10 H 6.692030 5.495910 5.751234 5.218626 4.120553 11 H 6.279911 5.279289 5.620644 5.369165 4.548142 12 H 3.866215 2.743644 3.093585 3.164109 2.845472 13 H 6.131442 4.680425 4.449785 3.461576 2.142678 14 H 5.809533 4.339381 3.485004 2.051089 1.088297 15 H 4.602689 3.395079 2.125191 1.088297 2.051089 16 H 2.680687 2.074959 1.090754 2.142678 3.461576 17 H 2.204364 1.084828 2.107143 2.845472 3.164109 18 H 1.097803 2.156982 3.249036 4.599039 5.343389 19 H 1.094038 2.157181 2.657139 4.120553 5.218626 20 H 1.097648 2.155452 3.229361 4.548142 5.369165 6 7 8 9 10 6 C 0.000000 7 C 1.346503 0.000000 8 C 2.512604 1.498379 0.000000 9 H 3.249036 2.156982 1.097803 0.000000 10 H 2.657139 2.157181 1.094038 1.774269 0.000000 11 H 3.229361 2.155452 1.097648 1.753564 1.773618 12 H 2.107143 1.084828 2.204364 2.575684 3.103818 13 H 1.090754 2.074959 2.680687 3.470841 2.360293 14 H 2.125191 3.395079 4.602689 5.371149 4.580069 15 H 3.485004 4.339381 5.809533 6.394855 6.135759 16 H 4.449785 4.680425 6.131442 6.440674 6.795744 17 H 3.093585 2.743644 3.866215 3.793771 4.607029 18 H 5.409789 4.765891 5.673848 5.431823 6.638648 19 H 5.751234 5.495910 6.692030 6.638648 7.551237 20 H 5.620644 5.279289 6.279911 5.982082 7.083392 11 12 13 14 15 11 H 0.000000 12 H 2.571935 0.000000 13 H 3.436491 3.048512 0.000000 14 H 5.201714 3.839873 2.313364 0.000000 15 H 6.338831 4.218602 4.171144 2.218604 0.000000 16 H 6.561847 4.042384 5.435748 4.171144 2.313364 17 H 4.530435 2.166909 4.042384 4.218602 3.839873 18 H 5.982082 3.793771 6.440674 6.394855 5.371149 19 H 7.083392 4.607029 6.795744 6.135759 4.580069 20 H 6.846673 4.530435 6.561847 6.338831 5.201714 16 17 18 19 20 16 H 0.000000 17 H 3.048512 0.000000 18 H 3.470841 2.575684 0.000000 19 H 2.360293 3.103818 1.774269 0.000000 20 H 3.436491 2.571935 1.753564 1.773618 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.192035 2.907507 -1.476209 2 6 0 0.027191 1.733410 -0.571457 3 6 0 -0.399995 1.676368 0.704211 4 6 0 -0.192035 0.653674 1.735992 5 6 0 0.192035 -0.653674 1.735992 6 6 0 0.399995 -1.676368 0.704211 7 6 0 -0.027191 -1.733410 -0.571457 8 6 0 0.192035 -2.907507 -1.476209 9 1 0 0.728835 -2.616290 -2.388465 10 1 0 0.765643 -3.697173 -0.981920 11 1 0 -0.761090 -3.337660 -1.809902 12 1 0 -0.593216 -0.906625 -0.987261 13 1 0 0.931942 -2.553101 1.075852 14 1 0 0.331636 -1.058569 2.736472 15 1 0 -0.331636 1.058569 2.736472 16 1 0 -0.931942 2.553101 1.075852 17 1 0 0.593216 0.906625 -0.987261 18 1 0 -0.728835 2.616290 -2.388465 19 1 0 -0.765643 3.697173 -0.981920 20 1 0 0.761090 3.337660 -1.809902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6386346 1.1349530 0.8138665 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 329.1491473126 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.74D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 -0.000000 -0.000000 0.006705 Ang= 0.77 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.019024002 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 -0.000397449 0.000437976 -0.000169653 2 6 0.001982188 -0.000180881 0.002105148 3 6 -0.001173996 0.001416931 0.002597730 4 6 -0.005666042 -0.001158093 0.000067241 5 6 0.001313834 0.003519700 -0.004397190 6 6 0.001735750 -0.001721751 -0.002038848 7 6 0.001673055 -0.001802536 0.001531401 8 6 -0.000306410 -0.000056046 -0.000530605 9 1 -0.000722842 -0.000566097 -0.000566412 10 1 -0.000325221 -0.000186919 0.000753086 11 1 0.000471735 0.000979654 0.000201554 12 1 0.001340053 0.000531996 -0.001855841 13 1 -0.000453915 -0.000213190 0.000726307 14 1 -0.000123821 -0.000605924 0.001484619 15 1 0.001596517 -0.000193195 -0.000019455 16 1 0.000790447 0.000030580 -0.000391496 17 1 -0.002036102 -0.000154304 0.001163353 18 1 -0.000134495 0.001031307 -0.000286541 19 1 0.000785278 -0.000062719 -0.000295382 20 1 -0.000348564 -0.001046489 -0.000079013 ------------------------------------------------------------------- Cartesian Forces: Max 0.005666042 RMS 0.001464456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007098536 RMS 0.001992804 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.28D-03 DEPred=-1.84D-03 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.4270D+00 7.0906D-01 Trust test= 6.98D-01 RLast= 2.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00672 0.01484 0.01578 0.01644 Eigenvalues --- 0.02819 0.02822 0.02838 0.02843 0.02846 Eigenvalues --- 0.02850 0.02915 0.04284 0.07004 0.07009 Eigenvalues --- 0.07163 0.07171 0.14814 0.15981 0.15990 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16030 0.16178 0.21995 Eigenvalues --- 0.22001 0.22006 0.22010 0.22148 0.31625 Eigenvalues --- 0.31646 0.32144 0.32192 0.32194 0.32202 Eigenvalues --- 0.32213 0.32214 0.32557 0.33037 0.33162 Eigenvalues --- 0.33248 0.33272 0.33563 0.39161 0.53157 Eigenvalues --- 0.56146 0.56592 0.57074 0.74859 RFO step: Lambda=-4.99715239D-04 EMin= 6.66831204D-03 Quartic linear search produced a step of -0.19665. Iteration 1 RMS(Cart)= 0.05740479 RMS(Int)= 0.00072037 Iteration 2 RMS(Cart)= 0.00123503 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000603 ClnCor: largest displacement from symmetrization is 2.79D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83153 0.00081 0.00010 0.00208 0.00218 2.83371 R2 2.07455 0.00102 -0.00055 0.00308 0.00253 2.07708 R3 2.06743 0.00084 -0.00068 0.00274 0.00206 2.06949 R4 2.07425 0.00102 -0.00043 0.00294 0.00251 2.07676 R5 2.54452 -0.00136 0.00181 -0.00311 -0.00130 2.54322 R6 2.05003 0.00231 0.00103 0.00319 0.00421 2.05424 R7 2.77328 -0.00456 -0.00168 -0.00371 -0.00540 2.76789 R8 2.06123 0.00087 0.00008 0.00200 0.00208 2.06330 R9 2.57493 -0.00639 0.00285 -0.00957 -0.00672 2.56821 R10 2.05658 0.00144 0.00040 0.00312 0.00352 2.06010 R11 2.77328 -0.00456 -0.00168 -0.00371 -0.00540 2.76789 R12 2.05658 0.00144 0.00040 0.00312 0.00352 2.06010 R13 2.54452 -0.00136 0.00181 -0.00311 -0.00130 2.54322 R14 2.06123 0.00087 0.00008 0.00200 0.00208 2.06330 R15 2.83153 0.00081 0.00010 0.00208 0.00218 2.83371 R16 2.05003 0.00231 0.00103 0.00319 0.00421 2.05424 R17 2.07455 0.00102 -0.00055 0.00308 0.00253 2.07708 R18 2.06743 0.00084 -0.00068 0.00274 0.00206 2.06949 R19 2.07425 0.00102 -0.00043 0.00294 0.00251 2.07676 A1 1.94491 -0.00010 -0.00041 0.00028 -0.00013 1.94478 A2 1.94925 0.00006 -0.00033 0.00001 -0.00031 1.94893 A3 1.94292 -0.00035 0.00080 -0.00198 -0.00118 1.94174 A4 1.88656 -0.00005 -0.00053 -0.00031 -0.00084 1.88571 A5 1.85035 0.00044 0.00060 0.00260 0.00320 1.85355 A6 1.88574 0.00003 -0.00013 -0.00045 -0.00058 1.88516 A7 2.16377 0.00062 0.00157 0.00030 0.00187 2.16564 A8 2.02873 -0.00001 -0.00107 0.00029 -0.00078 2.02795 A9 2.09021 -0.00061 -0.00049 -0.00079 -0.00128 2.08893 A10 2.27922 -0.00425 -0.00304 -0.00571 -0.00875 2.27047 A11 2.03026 0.00210 -0.00164 0.00415 0.00251 2.03277 A12 1.97110 0.00215 0.00471 0.00126 0.00597 1.97706 A13 2.35824 -0.00710 -0.00558 -0.00927 -0.01487 2.34337 A14 1.94861 0.00303 0.00506 0.00073 0.00576 1.95437 A15 1.97481 0.00409 0.00045 0.00927 0.00970 1.98452 A16 2.35824 -0.00710 -0.00558 -0.00927 -0.01487 2.34337 A17 1.97481 0.00409 0.00045 0.00927 0.00970 1.98452 A18 1.94861 0.00303 0.00506 0.00073 0.00576 1.95437 A19 2.27922 -0.00425 -0.00304 -0.00571 -0.00875 2.27047 A20 1.97110 0.00215 0.00471 0.00126 0.00597 1.97706 A21 2.03026 0.00210 -0.00164 0.00415 0.00251 2.03277 A22 2.16377 0.00062 0.00157 0.00030 0.00187 2.16564 A23 2.09021 -0.00061 -0.00049 -0.00079 -0.00128 2.08893 A24 2.02873 -0.00001 -0.00107 0.00029 -0.00078 2.02795 A25 1.94491 -0.00010 -0.00041 0.00028 -0.00013 1.94478 A26 1.94925 0.00006 -0.00033 0.00001 -0.00031 1.94893 A27 1.94292 -0.00035 0.00080 -0.00198 -0.00118 1.94174 A28 1.88656 -0.00005 -0.00053 -0.00031 -0.00084 1.88571 A29 1.85035 0.00044 0.00060 0.00260 0.00320 1.85355 A30 1.88574 0.00003 -0.00013 -0.00045 -0.00058 1.88516 D1 -2.14099 0.00013 -0.00103 -0.00676 -0.00779 -2.14878 D2 1.03380 0.00012 -0.00186 0.00016 -0.00170 1.03211 D3 -0.02904 0.00003 -0.00221 -0.00696 -0.00918 -0.03822 D4 -3.13743 0.00002 -0.00304 -0.00004 -0.00308 -3.14052 D5 2.08048 -0.00014 -0.00205 -0.00891 -0.01096 2.06952 D6 -1.02792 -0.00015 -0.00287 -0.00199 -0.00486 -1.03278 D7 -3.06113 -0.00043 -0.00097 -0.00536 -0.00633 -3.06746 D8 -0.00356 -0.00024 -0.00036 -0.00988 -0.01024 -0.01379 D9 0.04616 -0.00041 -0.00012 -0.01249 -0.01261 0.03355 D10 3.10374 -0.00022 0.00048 -0.01701 -0.01652 3.08722 D11 -0.31323 -0.00046 0.01513 -0.03172 -0.01659 -0.32982 D12 2.76308 0.00025 0.01379 -0.01570 -0.00191 2.76117 D13 2.91012 -0.00065 0.01477 -0.02745 -0.01267 2.89745 D14 -0.29675 0.00006 0.01343 -0.01143 0.00200 -0.29474 D15 -0.17158 0.00079 -0.00896 0.00025 -0.00871 -0.18029 D16 3.03600 0.00011 -0.00774 -0.01570 -0.02345 3.01255 D17 3.03600 0.00011 -0.00774 -0.01570 -0.02345 3.01255 D18 -0.03961 -0.00057 -0.00653 -0.03166 -0.03819 -0.07780 D19 -0.31323 -0.00046 0.01513 -0.03172 -0.01659 -0.32982 D20 2.91012 -0.00065 0.01477 -0.02745 -0.01267 2.89745 D21 2.76308 0.00025 0.01379 -0.01570 -0.00191 2.76117 D22 -0.29675 0.00006 0.01343 -0.01143 0.00200 -0.29474 D23 -3.06113 -0.00043 -0.00097 -0.00536 -0.00633 -3.06746 D24 0.04616 -0.00041 -0.00012 -0.01249 -0.01261 0.03355 D25 -0.00356 -0.00024 -0.00036 -0.00988 -0.01024 -0.01379 D26 3.10374 -0.00022 0.00048 -0.01701 -0.01652 3.08722 D27 -2.14099 0.00013 -0.00103 -0.00676 -0.00779 -2.14878 D28 -0.02904 0.00003 -0.00221 -0.00696 -0.00918 -0.03822 D29 2.08048 -0.00014 -0.00205 -0.00891 -0.01096 2.06952 D30 1.03380 0.00012 -0.00186 0.00016 -0.00170 1.03211 D31 -3.13743 0.00002 -0.00304 -0.00004 -0.00308 -3.14052 D32 -1.02792 -0.00015 -0.00287 -0.00199 -0.00486 -1.03278 Item Value Threshold Converged? Maximum Force 0.007099 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.179037 0.001800 NO RMS Displacement 0.058158 0.001200 NO Predicted change in Energy=-3.283291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116075 -0.051068 -0.144387 2 6 0 0.060252 -0.014255 1.353654 3 6 0 1.142590 -0.082569 2.150584 4 6 0 1.236317 -0.141664 3.611089 5 6 0 0.389707 0.164666 4.629127 6 6 0 -0.898934 0.855676 4.714333 7 6 0 -1.490907 1.695881 3.845515 8 6 0 -2.785289 2.404764 4.111332 9 1 0 -3.532584 2.179891 3.337317 10 1 0 -3.207658 2.124755 5.082159 11 1 0 -2.651601 3.495527 4.100771 12 1 0 -1.005882 1.921381 2.899157 13 1 0 -1.405802 0.707193 5.669937 14 1 0 0.760443 -0.129809 5.611106 15 1 0 2.185480 -0.563397 3.942259 16 1 0 2.108621 -0.183239 1.651796 17 1 0 -0.931598 0.035260 1.795778 18 1 0 -0.358333 0.836729 -0.585828 19 1 0 1.147341 -0.101460 -0.509432 20 1 0 -0.427983 -0.919155 -0.542098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499533 0.000000 3 C 2.514283 1.345815 0.000000 4 C 3.920045 2.548602 1.464702 0.000000 5 C 4.786215 3.296859 2.602140 1.359040 0.000000 6 C 5.045749 3.601524 3.408948 2.602140 1.464702 7 C 4.642579 3.397062 3.601524 3.296859 2.548602 8 C 5.706152 4.642579 5.045749 4.786215 3.920045 9 H 5.514722 4.653780 5.327693 5.311026 4.595027 10 H 6.564921 5.399662 5.691315 5.200925 4.121677 11 H 6.185446 5.217219 5.567934 5.346481 4.541294 12 H 3.796381 2.696648 3.031849 3.128972 2.833110 13 H 6.057841 4.615203 4.416318 3.455461 2.145104 14 H 5.791986 4.316192 3.481878 2.055885 1.090157 15 H 4.609294 3.393969 2.128125 1.090157 2.055885 16 H 2.685886 2.076839 1.091852 2.145104 3.455461 17 H 2.206652 1.087057 2.107612 2.833110 3.128972 18 H 1.099144 2.158930 3.253587 4.595027 5.311026 19 H 1.095129 2.158809 2.660087 4.121677 5.200925 20 H 1.098976 2.156640 3.227555 4.541294 5.346481 6 7 8 9 10 6 C 0.000000 7 C 1.345815 0.000000 8 C 2.514283 1.499533 0.000000 9 H 3.253587 2.158930 1.099144 0.000000 10 H 2.660087 2.158809 1.095129 1.775695 0.000000 11 H 3.227555 2.156640 1.098976 1.757809 1.775201 12 H 2.107612 1.087057 2.206652 2.577408 3.107197 13 H 1.091852 2.076839 2.685886 3.483269 2.366781 14 H 2.128125 3.393969 4.609294 5.379118 4.594417 15 H 3.481878 4.316192 5.791986 6.370859 6.132819 16 H 4.416318 4.615203 6.057841 6.344176 6.734765 17 H 3.031849 2.696648 3.796381 3.706874 4.510736 18 H 5.327693 4.653780 5.514722 5.222166 6.473310 19 H 5.691315 5.399662 6.564921 6.473310 7.428859 20 H 5.567934 5.217219 6.185446 5.855980 6.973109 11 12 13 14 15 11 H 0.000000 12 H 2.574918 0.000000 13 H 3.433526 3.051460 0.000000 14 H 5.202520 3.831703 2.323069 0.000000 15 H 6.316434 4.176958 4.182891 2.236913 0.000000 16 H 6.495423 3.960489 5.411977 4.182891 2.323069 17 H 4.499428 2.186416 3.960489 4.176958 3.831703 18 H 5.855980 3.706874 6.344176 6.370859 5.379118 19 H 6.973109 4.510736 6.734765 6.132819 4.594417 20 H 6.781603 4.499428 6.495423 6.316434 5.202520 16 17 18 19 20 16 H 0.000000 17 H 3.051460 0.000000 18 H 3.483269 2.577408 0.000000 19 H 2.366781 3.107197 1.775695 0.000000 20 H 3.433526 2.574918 1.757809 1.775201 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.205677 2.845653 -1.495644 2 6 0 0.031048 1.698247 -0.559684 3 6 0 -0.425122 1.650607 0.705566 4 6 0 -0.205677 0.647645 1.750202 5 6 0 0.205677 -0.647645 1.750202 6 6 0 0.425122 -1.650607 0.705566 7 6 0 -0.031048 -1.698247 -0.559684 8 6 0 0.205677 -2.845653 -1.495644 9 1 0 0.702062 -2.514928 -2.418867 10 1 0 0.827083 -3.621176 -1.035510 11 1 0 -0.741496 -3.308734 -1.805754 12 1 0 -0.642045 -0.884807 -0.942685 13 1 0 0.989136 -2.518727 1.052550 14 1 0 0.375326 -1.053601 2.747629 15 1 0 -0.375326 1.053601 2.747629 16 1 0 -0.989136 2.518727 1.052550 17 1 0 0.642045 0.884807 -0.942685 18 1 0 -0.702062 2.514928 -2.418867 19 1 0 -0.827083 3.621176 -1.035510 20 1 0 0.741496 3.308734 -1.805754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5938678 1.1757771 0.8319748 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 330.4979271164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.73D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004369 Ang= -0.50 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.019456265 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000194176 0.000044968 -0.000148713 2 6 0.000529176 -0.000915120 0.000835679 3 6 0.000000638 0.001398008 0.000653450 4 6 -0.002295808 -0.001742922 -0.000100650 5 6 0.001026068 0.002431912 -0.001162597 6 6 -0.000095064 -0.001346771 -0.000747392 7 6 0.001096877 0.000032786 0.000782059 8 6 -0.000126745 0.000129170 -0.000170566 9 1 -0.000012798 -0.000172137 -0.000038457 10 1 -0.000075435 -0.000024865 0.000161304 11 1 0.000092857 0.000154434 0.000039290 12 1 0.000317190 -0.000135513 -0.000541496 13 1 -0.000419925 -0.000557477 -0.000093355 14 1 0.000191326 0.000621058 0.000384338 15 1 0.000015919 -0.000733514 -0.000178153 16 1 0.000235791 0.000657392 -0.000089837 17 1 -0.000446777 0.000205830 0.000412571 18 1 0.000049876 0.000152017 0.000075345 19 1 0.000161710 -0.000021950 -0.000075470 20 1 -0.000050701 -0.000177309 0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431912 RMS 0.000686863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422392 RMS 0.000733629 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.32D-04 DEPred=-3.28D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 1.4270D+00 2.4125D-01 Trust test= 1.32D+00 RLast= 8.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00672 0.01243 0.01578 0.01627 Eigenvalues --- 0.02780 0.02819 0.02820 0.02841 0.02844 Eigenvalues --- 0.02846 0.03063 0.03884 0.07020 0.07023 Eigenvalues --- 0.07165 0.07168 0.14965 0.15849 0.15979 Eigenvalues --- 0.15992 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16032 0.16166 0.22002 Eigenvalues --- 0.22004 0.22010 0.22046 0.22138 0.31640 Eigenvalues --- 0.31646 0.32137 0.32192 0.32194 0.32204 Eigenvalues --- 0.32214 0.32343 0.32916 0.33037 0.33182 Eigenvalues --- 0.33248 0.33256 0.33563 0.40167 0.53202 Eigenvalues --- 0.55980 0.56146 0.56592 0.59600 RFO step: Lambda=-3.93690497D-04 EMin= 6.66580081D-03 Quartic linear search produced a step of 0.43246. Iteration 1 RMS(Cart)= 0.05547842 RMS(Int)= 0.00095475 Iteration 2 RMS(Cart)= 0.00162644 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002394 ClnCor: largest displacement from symmetrization is 3.89D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83371 0.00014 0.00094 0.00047 0.00141 2.83512 R2 2.07708 0.00007 0.00110 0.00063 0.00173 2.07881 R3 2.06949 0.00018 0.00089 0.00116 0.00205 2.07154 R4 2.07676 0.00016 0.00109 0.00093 0.00201 2.07878 R5 2.54322 -0.00073 -0.00056 -0.00446 -0.00502 2.53820 R6 2.05424 0.00058 0.00182 0.00046 0.00228 2.05652 R7 2.76789 -0.00162 -0.00233 0.00321 0.00088 2.76877 R8 2.06330 0.00019 0.00090 0.00039 0.00129 2.06459 R9 2.56821 -0.00203 -0.00291 -0.00892 -0.01182 2.55639 R10 2.06010 0.00024 0.00152 0.00015 0.00167 2.06177 R11 2.76789 -0.00162 -0.00233 0.00321 0.00088 2.76877 R12 2.06010 0.00024 0.00152 0.00015 0.00167 2.06177 R13 2.54322 -0.00073 -0.00056 -0.00446 -0.00502 2.53820 R14 2.06330 0.00019 0.00090 0.00039 0.00129 2.06459 R15 2.83371 0.00014 0.00094 0.00047 0.00141 2.83512 R16 2.05424 0.00058 0.00182 0.00046 0.00228 2.05652 R17 2.07708 0.00007 0.00110 0.00063 0.00173 2.07881 R18 2.06949 0.00018 0.00089 0.00116 0.00205 2.07154 R19 2.07676 0.00016 0.00109 0.00093 0.00201 2.07878 A1 1.94478 -0.00015 -0.00006 -0.00017 -0.00023 1.94455 A2 1.94893 0.00004 -0.00014 0.00012 -0.00001 1.94892 A3 1.94174 -0.00005 -0.00051 -0.00084 -0.00135 1.94038 A4 1.88571 0.00001 -0.00036 0.00055 0.00019 1.88591 A5 1.85355 0.00015 0.00138 0.00019 0.00158 1.85512 A6 1.88516 0.00000 -0.00025 0.00019 -0.00006 1.88510 A7 2.16564 0.00028 0.00081 0.00009 0.00089 2.16653 A8 2.02795 0.00006 -0.00034 0.00274 0.00240 2.03035 A9 2.08893 -0.00033 -0.00055 -0.00254 -0.00310 2.08584 A10 2.27047 -0.00188 -0.00378 -0.00666 -0.01045 2.26002 A11 2.03277 0.00092 0.00109 0.00787 0.00895 2.04172 A12 1.97706 0.00096 0.00258 -0.00128 0.00130 1.97836 A13 2.34337 -0.00242 -0.00643 -0.00558 -0.01207 2.33130 A14 1.95437 0.00096 0.00249 -0.00286 -0.00043 1.95394 A15 1.98452 0.00147 0.00420 0.00900 0.01313 1.99765 A16 2.34337 -0.00242 -0.00643 -0.00558 -0.01207 2.33130 A17 1.98452 0.00147 0.00420 0.00900 0.01313 1.99765 A18 1.95437 0.00096 0.00249 -0.00286 -0.00043 1.95394 A19 2.27047 -0.00188 -0.00378 -0.00666 -0.01045 2.26002 A20 1.97706 0.00096 0.00258 -0.00128 0.00130 1.97836 A21 2.03277 0.00092 0.00109 0.00787 0.00895 2.04172 A22 2.16564 0.00028 0.00081 0.00009 0.00089 2.16653 A23 2.08893 -0.00033 -0.00055 -0.00254 -0.00310 2.08584 A24 2.02795 0.00006 -0.00034 0.00274 0.00240 2.03035 A25 1.94478 -0.00015 -0.00006 -0.00017 -0.00023 1.94455 A26 1.94893 0.00004 -0.00014 0.00012 -0.00001 1.94892 A27 1.94174 -0.00005 -0.00051 -0.00084 -0.00135 1.94038 A28 1.88571 0.00001 -0.00036 0.00055 0.00019 1.88591 A29 1.85355 0.00015 0.00138 0.00019 0.00158 1.85512 A30 1.88516 0.00000 -0.00025 0.00019 -0.00006 1.88510 D1 -2.14878 0.00011 -0.00337 0.01073 0.00736 -2.14141 D2 1.03211 0.00002 -0.00073 0.00178 0.00104 1.03315 D3 -0.03822 0.00005 -0.00397 0.01141 0.00744 -0.03077 D4 -3.14052 -0.00004 -0.00133 0.00246 0.00112 -3.13939 D5 2.06952 0.00005 -0.00474 0.01115 0.00642 2.07594 D6 -1.03278 -0.00004 -0.00210 0.00221 0.00010 -1.03268 D7 -3.06746 0.00003 -0.00274 0.00340 0.00067 -3.06679 D8 -0.01379 0.00004 -0.00443 0.00236 -0.00206 -0.01585 D9 0.03355 0.00013 -0.00545 0.01275 0.00730 0.04085 D10 3.08722 0.00014 -0.00714 0.01172 0.00457 3.09178 D11 -0.32982 -0.00064 -0.00718 -0.06032 -0.06746 -0.39728 D12 2.76117 -0.00039 -0.00083 -0.04454 -0.04540 2.71577 D13 2.89745 -0.00064 -0.00548 -0.05970 -0.06515 2.83230 D14 -0.29474 -0.00040 0.00087 -0.04392 -0.04309 -0.33783 D15 -0.18029 0.00063 -0.00377 0.04714 0.04345 -0.13684 D16 3.01255 0.00039 -0.01014 0.03142 0.02128 3.03383 D17 3.01255 0.00039 -0.01014 0.03142 0.02128 3.03383 D18 -0.07780 0.00015 -0.01652 0.01569 -0.00089 -0.07869 D19 -0.32982 -0.00064 -0.00718 -0.06032 -0.06746 -0.39728 D20 2.89745 -0.00064 -0.00548 -0.05970 -0.06515 2.83230 D21 2.76117 -0.00039 -0.00083 -0.04454 -0.04540 2.71577 D22 -0.29474 -0.00040 0.00087 -0.04392 -0.04309 -0.33783 D23 -3.06746 0.00003 -0.00274 0.00340 0.00067 -3.06679 D24 0.03355 0.00013 -0.00545 0.01275 0.00730 0.04085 D25 -0.01379 0.00004 -0.00443 0.00236 -0.00206 -0.01585 D26 3.08722 0.00014 -0.00714 0.01172 0.00457 3.09178 D27 -2.14878 0.00011 -0.00337 0.01073 0.00736 -2.14141 D28 -0.03822 0.00005 -0.00397 0.01141 0.00744 -0.03077 D29 2.06952 0.00005 -0.00474 0.01115 0.00642 2.07594 D30 1.03211 0.00002 -0.00073 0.00178 0.00104 1.03315 D31 -3.14052 -0.00004 -0.00133 0.00246 0.00112 -3.13939 D32 -1.03278 -0.00004 -0.00210 0.00221 0.00010 -1.03268 Item Value Threshold Converged? Maximum Force 0.002422 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.157050 0.001800 NO RMS Displacement 0.054663 0.001200 NO Predicted change in Energy=-2.471140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076486 -0.040611 -0.115241 2 6 0 0.043499 -0.034771 1.384665 3 6 0 1.137930 -0.065332 2.162715 4 6 0 1.241810 -0.148304 3.621838 5 6 0 0.401542 0.161904 4.635617 6 6 0 -0.895977 0.839362 4.700508 7 6 0 -1.452062 1.704409 3.836483 8 6 0 -2.759942 2.402035 4.068016 9 1 0 -3.474805 2.194410 3.258083 10 1 0 -3.220280 2.095241 5.014402 11 1 0 -2.629108 3.494011 4.091724 12 1 0 -0.927284 1.955423 2.916746 13 1 0 -1.435365 0.653620 5.632276 14 1 0 0.761173 -0.126149 5.624588 15 1 0 2.195395 -0.572832 3.939367 16 1 0 2.104947 -0.111630 1.656389 17 1 0 -0.942230 -0.035662 1.845808 18 1 0 -0.441441 0.835953 -0.531793 19 1 0 1.103912 -0.041532 -0.497440 20 1 0 -0.437942 -0.924440 -0.520582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500280 0.000000 3 C 2.513236 1.343159 0.000000 4 C 3.916036 2.540430 1.465168 0.000000 5 C 4.766269 3.276517 2.590202 1.352785 0.000000 6 C 4.991140 3.555494 3.375744 2.590202 1.465168 7 C 4.582322 3.357508 3.555494 3.276517 2.540430 8 C 5.613508 4.582322 4.991140 4.766269 3.916036 9 H 5.383892 4.566991 5.252008 5.278928 4.588545 10 H 6.460941 5.325805 5.638634 5.184880 4.122968 11 H 6.124732 5.188767 5.529971 5.335847 4.536915 12 H 3.766251 2.692687 2.986155 3.102868 2.817269 13 H 5.983444 4.550068 4.379109 3.442704 2.146938 14 H 5.781154 4.301203 3.482845 2.059735 1.091042 15 H 4.605744 3.383292 2.128915 1.091042 2.059735 16 H 2.694136 2.080699 1.092534 2.146938 3.442704 17 H 2.209869 1.088263 2.104371 2.817269 3.102868 18 H 1.100058 2.160124 3.250707 4.588545 5.278928 19 H 1.096212 2.160287 2.660479 4.122968 5.184880 20 H 1.100042 2.157142 3.228238 4.536915 5.335847 6 7 8 9 10 6 C 0.000000 7 C 1.343159 0.000000 8 C 2.513236 1.500280 0.000000 9 H 3.250707 2.160124 1.100058 0.000000 10 H 2.660479 2.160287 1.096212 1.777435 0.000000 11 H 3.228238 2.157142 1.100042 1.760433 1.776900 12 H 2.104371 1.088263 2.209869 2.581374 3.110875 13 H 1.092534 2.080699 2.694136 3.488573 2.376123 14 H 2.128915 3.383292 4.605744 5.378554 4.599877 15 H 3.482845 4.301203 5.781154 6.346096 6.132198 16 H 4.379109 4.550068 5.983444 6.246349 6.671175 17 H 2.986155 2.692687 3.766251 3.658097 4.446375 18 H 5.252008 4.566991 5.383892 5.040819 6.329931 19 H 5.638634 5.325805 6.460941 6.329931 7.324263 20 H 5.529971 5.188767 6.124732 5.764379 6.891729 11 12 13 14 15 11 H 0.000000 12 H 2.577603 0.000000 13 H 3.444727 3.054004 0.000000 14 H 5.191265 3.810017 2.330854 0.000000 15 H 6.311755 4.145955 4.189575 2.257540 0.000000 16 H 6.429836 3.880158 5.378392 4.189575 2.330854 17 H 4.510908 2.260873 3.880158 4.145955 3.810017 18 H 5.764379 3.658097 6.246349 6.346096 5.378554 19 H 6.891729 4.446375 6.671175 6.132198 4.599877 20 H 6.752576 4.510908 6.429836 6.311755 5.191265 16 17 18 19 20 16 H 0.000000 17 H 3.054004 0.000000 18 H 3.488573 2.581374 0.000000 19 H 2.376123 3.110875 1.777435 0.000000 20 H 3.444727 2.577603 1.760433 1.776900 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.206643 2.799137 -1.509363 2 6 0 0.049782 1.678016 -0.545946 3 6 0 -0.446079 1.627859 0.701323 4 6 0 -0.206643 0.644054 1.760339 5 6 0 0.206643 -0.644054 1.760339 6 6 0 0.446079 -1.627859 0.701323 7 6 0 -0.049782 -1.678016 -0.545946 8 6 0 0.206643 -2.799137 -1.509363 9 1 0 0.662045 -2.431905 -2.440964 10 1 0 0.873335 -3.556472 -1.080824 11 1 0 -0.730887 -3.296229 -1.799240 12 1 0 -0.706036 -0.882836 -0.894280 13 1 0 1.061229 -2.470944 1.024476 14 1 0 0.381839 -1.062224 2.752716 15 1 0 -0.381839 1.062224 2.752716 16 1 0 -1.061229 2.470944 1.024476 17 1 0 0.706036 0.882836 -0.894280 18 1 0 -0.662045 2.431905 -2.440964 19 1 0 -0.873335 3.556472 -1.080824 20 1 0 0.730887 3.296229 -1.799240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5631990 1.2073239 0.8468349 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 331.5976872489 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.79D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 -0.002102 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.019767356 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000319280 -0.000106078 -0.000328240 2 6 -0.000766787 -0.000857385 -0.001097143 3 6 0.001501699 0.000612033 0.001114010 4 6 0.001905210 -0.001586249 -0.002635945 5 6 -0.001779584 0.001518081 0.002760930 6 6 0.000492759 -0.001694272 0.000870249 7 6 -0.000452948 0.001519241 -0.000116354 8 6 -0.000195798 0.000385571 -0.000184204 9 1 0.000329784 0.000079428 0.000395442 10 1 0.000227223 0.000129653 -0.000465110 11 1 -0.000157334 -0.000548922 -0.000030722 12 1 -0.000161836 -0.000049309 0.000116414 13 1 -0.000463943 0.000003180 -0.000511663 14 1 0.000554200 0.000222756 -0.000365449 15 1 -0.000493132 -0.000255893 0.000426205 16 1 -0.000389484 0.000459909 -0.000337399 17 1 0.000144971 0.000058460 -0.000133192 18 1 0.000265692 -0.000402547 0.000196988 19 1 -0.000495024 0.000015662 0.000198678 20 1 0.000253610 0.000496680 0.000126505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760930 RMS 0.000848634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003208317 RMS 0.000521883 Search for a local minimum. Step number 6 out of a maximum of 91 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 2 3 4 5 6 DE= -3.11D-04 DEPred=-2.47D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.4270D+00 5.1945D-01 Trust test= 1.26D+00 RLast= 1.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00654 0.00672 0.00742 0.01574 0.01645 Eigenvalues --- 0.02738 0.02818 0.02819 0.02845 0.02846 Eigenvalues --- 0.02849 0.03025 0.03404 0.07025 0.07034 Eigenvalues --- 0.07172 0.07173 0.15413 0.15977 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16028 0.16735 0.22001 Eigenvalues --- 0.22001 0.22011 0.22024 0.22268 0.31646 Eigenvalues --- 0.31662 0.32192 0.32193 0.32194 0.32210 Eigenvalues --- 0.32214 0.32596 0.33037 0.33137 0.33203 Eigenvalues --- 0.33248 0.33312 0.33563 0.39764 0.54315 Eigenvalues --- 0.56146 0.56592 0.58747 0.75775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.35944260D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89012 -0.89012 Iteration 1 RMS(Cart)= 0.05740074 RMS(Int)= 0.00132420 Iteration 2 RMS(Cart)= 0.00200798 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00002396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002396 ClnCor: largest displacement from symmetrization is 2.59D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83512 -0.00020 0.00126 -0.00121 0.00005 2.83517 R2 2.07881 -0.00052 0.00154 -0.00230 -0.00077 2.07804 R3 2.07154 -0.00053 0.00182 -0.00267 -0.00085 2.07069 R4 2.07878 -0.00056 0.00179 -0.00271 -0.00091 2.07786 R5 2.53820 0.00133 -0.00447 0.00399 -0.00048 2.53773 R6 2.05652 -0.00019 0.00203 -0.00075 0.00128 2.05780 R7 2.76877 0.00026 0.00078 0.00121 0.00199 2.77076 R8 2.06459 -0.00021 0.00115 -0.00116 -0.00001 2.06458 R9 2.55639 0.00321 -0.01052 0.00891 -0.00162 2.55478 R10 2.06177 -0.00021 0.00149 -0.00118 0.00030 2.06207 R11 2.76877 0.00026 0.00078 0.00121 0.00199 2.77076 R12 2.06177 -0.00021 0.00149 -0.00118 0.00030 2.06207 R13 2.53820 0.00133 -0.00447 0.00399 -0.00048 2.53773 R14 2.06459 -0.00021 0.00115 -0.00116 -0.00001 2.06458 R15 2.83512 -0.00020 0.00126 -0.00121 0.00005 2.83517 R16 2.05652 -0.00019 0.00203 -0.00075 0.00128 2.05780 R17 2.07881 -0.00052 0.00154 -0.00230 -0.00077 2.07804 R18 2.07154 -0.00053 0.00182 -0.00267 -0.00085 2.07069 R19 2.07878 -0.00056 0.00179 -0.00271 -0.00091 2.07786 A1 1.94455 -0.00003 -0.00020 0.00026 0.00006 1.94461 A2 1.94892 -0.00004 -0.00001 -0.00063 -0.00064 1.94828 A3 1.94038 0.00014 -0.00121 0.00148 0.00027 1.94065 A4 1.88591 -0.00001 0.00017 -0.00040 -0.00023 1.88568 A5 1.85512 -0.00005 0.00140 -0.00088 0.00052 1.85564 A6 1.88510 -0.00002 -0.00005 0.00012 0.00006 1.88516 A7 2.16653 0.00043 0.00080 0.00230 0.00308 2.16961 A8 2.03035 -0.00028 0.00214 -0.00182 0.00030 2.03065 A9 2.08584 -0.00015 -0.00276 -0.00039 -0.00317 2.08267 A10 2.26002 -0.00028 -0.00930 -0.00079 -0.01010 2.24992 A11 2.04172 -0.00040 0.00797 -0.00378 0.00419 2.04592 A12 1.97836 0.00067 0.00116 0.00440 0.00555 1.98392 A13 2.33130 0.00018 -0.01075 0.00008 -0.01073 2.32056 A14 1.95394 0.00044 -0.00038 0.00569 0.00524 1.95917 A15 1.99765 -0.00062 0.01169 -0.00592 0.00570 2.00335 A16 2.33130 0.00018 -0.01075 0.00008 -0.01073 2.32056 A17 1.99765 -0.00062 0.01169 -0.00592 0.00570 2.00335 A18 1.95394 0.00044 -0.00038 0.00569 0.00524 1.95917 A19 2.26002 -0.00028 -0.00930 -0.00079 -0.01010 2.24992 A20 1.97836 0.00067 0.00116 0.00440 0.00555 1.98392 A21 2.04172 -0.00040 0.00797 -0.00378 0.00419 2.04592 A22 2.16653 0.00043 0.00080 0.00230 0.00308 2.16961 A23 2.08584 -0.00015 -0.00276 -0.00039 -0.00317 2.08267 A24 2.03035 -0.00028 0.00214 -0.00182 0.00030 2.03065 A25 1.94455 -0.00003 -0.00020 0.00026 0.00006 1.94461 A26 1.94892 -0.00004 -0.00001 -0.00063 -0.00064 1.94828 A27 1.94038 0.00014 -0.00121 0.00148 0.00027 1.94065 A28 1.88591 -0.00001 0.00017 -0.00040 -0.00023 1.88568 A29 1.85512 -0.00005 0.00140 -0.00088 0.00052 1.85564 A30 1.88510 -0.00002 -0.00005 0.00012 0.00006 1.88516 D1 -2.14141 0.00007 0.00655 0.00163 0.00819 -2.13322 D2 1.03315 0.00001 0.00093 -0.00124 -0.00032 1.03283 D3 -0.03077 0.00001 0.00662 0.00087 0.00750 -0.02328 D4 -3.13939 -0.00005 0.00100 -0.00201 -0.00101 -3.14041 D5 2.07594 0.00005 0.00571 0.00161 0.00733 2.08326 D6 -1.03268 -0.00001 0.00009 -0.00127 -0.00119 -1.03387 D7 -3.06679 0.00003 0.00060 -0.00305 -0.00244 -3.06922 D8 -0.01585 -0.00009 -0.00183 -0.00529 -0.00712 -0.02297 D9 0.04085 0.00009 0.00650 -0.00011 0.00638 0.04723 D10 3.09178 -0.00003 0.00407 -0.00236 0.00170 3.09348 D11 -0.39728 -0.00060 -0.06005 -0.00252 -0.06253 -0.45981 D12 2.71577 -0.00067 -0.04041 -0.00962 -0.05006 2.66572 D13 2.83230 -0.00044 -0.05799 0.00000 -0.05796 2.77434 D14 -0.33783 -0.00051 -0.03835 -0.00710 -0.04549 -0.38332 D15 -0.13684 -0.00028 0.03867 -0.02051 0.01822 -0.11862 D16 3.03383 -0.00022 0.01894 -0.01342 0.00552 3.03935 D17 3.03383 -0.00022 0.01894 -0.01342 0.00552 3.03935 D18 -0.07869 -0.00016 -0.00080 -0.00633 -0.00718 -0.08587 D19 -0.39728 -0.00060 -0.06005 -0.00252 -0.06253 -0.45981 D20 2.83230 -0.00044 -0.05799 0.00000 -0.05796 2.77434 D21 2.71577 -0.00067 -0.04041 -0.00962 -0.05006 2.66572 D22 -0.33783 -0.00051 -0.03835 -0.00710 -0.04549 -0.38332 D23 -3.06679 0.00003 0.00060 -0.00305 -0.00244 -3.06922 D24 0.04085 0.00009 0.00650 -0.00011 0.00638 0.04723 D25 -0.01585 -0.00009 -0.00183 -0.00529 -0.00712 -0.02297 D26 3.09178 -0.00003 0.00407 -0.00236 0.00170 3.09348 D27 -2.14141 0.00007 0.00655 0.00163 0.00819 -2.13322 D28 -0.03077 0.00001 0.00662 0.00087 0.00750 -0.02328 D29 2.07594 0.00005 0.00571 0.00161 0.00733 2.08326 D30 1.03315 0.00001 0.00093 -0.00124 -0.00032 1.03283 D31 -3.13939 -0.00005 0.00100 -0.00201 -0.00101 -3.14041 D32 -1.03268 -0.00001 0.00009 -0.00127 -0.00119 -1.03387 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.176936 0.001800 NO RMS Displacement 0.056956 0.001200 NO Predicted change in Energy=-1.208753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042318 -0.042871 -0.094709 2 6 0 0.032647 -0.067402 1.405366 3 6 0 1.136458 -0.045511 2.169906 4 6 0 1.248856 -0.148125 3.628207 5 6 0 0.406128 0.155413 4.640820 6 6 0 -0.898946 0.821952 4.688898 7 6 0 -1.417176 1.723998 3.839694 8 6 0 -2.736731 2.410240 4.036583 9 1 0 -3.412991 2.231220 3.188136 10 1 0 -3.238221 2.067294 4.948499 11 1 0 -2.611227 3.500339 4.107014 12 1 0 -0.851466 2.009287 2.954046 13 1 0 -1.474311 0.595278 5.589560 14 1 0 0.758166 -0.135767 5.631783 15 1 0 2.206606 -0.567666 3.940335 16 1 0 2.100302 -0.029635 1.655737 17 1 0 -0.944764 -0.129292 1.881417 18 1 0 -0.527551 0.812327 -0.486018 19 1 0 1.062015 0.018885 -0.491069 20 1 0 -0.429855 -0.944859 -0.510036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500306 0.000000 3 C 2.515080 1.342907 0.000000 4 C 3.914960 2.535094 1.466221 0.000000 5 C 4.753621 3.264552 2.584409 1.351929 0.000000 6 C 4.951443 3.527095 3.352712 2.584409 1.466221 7 C 4.553182 3.352171 3.527095 3.264552 2.535094 8 C 5.550535 4.553182 4.951443 4.753621 3.914960 9 H 5.280882 4.509363 5.188234 5.252405 4.583114 10 H 6.375632 5.273453 5.596636 5.175434 4.126891 11 H 6.103287 5.197860 5.510951 5.332990 4.536288 12 H 3.782209 2.737280 2.964610 3.085494 2.804211 13 H 5.917626 4.496392 4.349799 3.437324 2.151659 14 H 5.771808 4.288782 3.483653 2.062825 1.091203 15 H 4.608809 3.376748 2.133607 1.091203 2.062825 16 H 2.701764 2.083100 1.092528 2.151659 3.437324 17 H 2.210628 1.088940 2.102791 2.804211 3.085494 18 H 1.099653 2.159879 3.249422 4.583114 5.252405 19 H 1.095763 2.159516 2.662795 4.126891 5.175434 20 H 1.099558 2.156990 3.231757 4.536288 5.332990 6 7 8 9 10 6 C 0.000000 7 C 1.342907 0.000000 8 C 2.515080 1.500306 0.000000 9 H 3.249422 2.159879 1.099653 0.000000 10 H 2.662795 2.159516 1.095763 1.776597 0.000000 11 H 3.231757 2.156990 1.099558 1.760064 1.776186 12 H 2.102791 1.088940 2.210628 2.581756 3.110918 13 H 1.092528 2.083100 2.701764 3.493082 2.385197 14 H 2.133607 3.376748 4.608809 5.382619 4.614268 15 H 3.483653 4.288782 5.771808 6.322929 6.132337 16 H 4.349799 4.496392 5.917626 6.152731 6.613563 17 H 2.964610 2.737280 3.782209 3.656730 4.414966 18 H 5.188234 4.509363 5.280882 4.882461 6.201342 19 H 5.596636 5.273453 6.375632 6.201342 7.230277 20 H 5.510951 5.197860 6.103287 5.715160 6.837806 11 12 13 14 15 11 H 0.000000 12 H 2.578629 0.000000 13 H 3.453968 3.055043 0.000000 14 H 5.186424 3.789782 2.349503 0.000000 15 H 6.307770 4.118890 4.197801 2.268372 0.000000 16 H 6.377145 3.815199 5.351947 4.197801 2.349503 17 H 4.572155 2.394318 3.815199 4.118890 3.789782 18 H 5.715160 3.656730 6.152731 6.322929 5.382619 19 H 6.837806 4.414966 6.613563 6.132337 4.614268 20 H 6.770179 4.572155 6.377145 6.307770 5.186424 16 17 18 19 20 16 H 0.000000 17 H 3.055043 0.000000 18 H 3.493082 2.581756 0.000000 19 H 2.385197 3.110918 1.776597 0.000000 20 H 3.453968 2.578629 1.760064 1.776186 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.218509 2.766652 -1.520196 2 6 0 0.062892 1.674905 -0.530336 3 6 0 -0.481309 1.605774 0.695414 4 6 0 -0.218509 0.639673 1.766576 5 6 0 0.218509 -0.639673 1.766576 6 6 0 0.481309 -1.605774 0.695414 7 6 0 -0.062892 -1.674905 -0.530336 8 6 0 0.218509 -2.766652 -1.520196 9 1 0 0.616916 -2.361995 -2.461876 10 1 0 0.942292 -3.490174 -1.128595 11 1 0 -0.699638 -3.311999 -1.782168 12 1 0 -0.775206 -0.912275 -0.841453 13 1 0 1.155946 -2.413426 0.988982 14 1 0 0.406614 -1.058793 2.756363 15 1 0 -0.406614 1.058793 2.756363 16 1 0 -1.155946 2.413426 0.988982 17 1 0 0.775206 0.912275 -0.841453 18 1 0 -0.616916 2.361995 -2.461876 19 1 0 -0.942292 3.490174 -1.128595 20 1 0 0.699638 3.311999 -1.782168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5378317 1.2264957 0.8570031 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.1210710104 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.88D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.000000 -0.000000 -0.004831 Ang= -0.55 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.019941916 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000081572 -0.000160640 0.000047255 2 6 -0.000595657 -0.000693186 -0.000876637 3 6 0.000874212 0.000160223 0.000529282 4 6 0.002021054 -0.000622210 -0.002055589 5 6 -0.001746474 0.000473216 0.002328764 6 6 0.000276147 -0.000784433 0.000615194 7 6 -0.000360174 0.001211842 -0.000074305 8 6 0.000127634 0.000135646 -0.000001429 9 1 0.000184355 0.000030049 0.000176230 10 1 0.000064292 0.000071958 -0.000181559 11 1 -0.000118459 -0.000279080 -0.000071219 12 1 -0.000272972 -0.000188317 0.000227902 13 1 -0.000394268 0.000043531 -0.000421782 14 1 0.000548400 0.000216286 -0.000389969 15 1 -0.000510695 -0.000236745 0.000427481 16 1 -0.000339030 0.000354374 -0.000307766 17 1 0.000321959 0.000161735 -0.000179165 18 1 0.000116296 -0.000193189 0.000122883 19 1 -0.000200341 0.000001865 0.000046206 20 1 0.000085294 0.000297076 0.000038224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328764 RMS 0.000648274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917312 RMS 0.000467606 Search for a local minimum. Step number 7 out of a maximum of 91 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 3 4 5 6 7 DE= -1.75D-04 DEPred=-1.21D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.4270D+00 4.7816D-01 Trust test= 1.44D+00 RLast= 1.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00425 0.00672 0.00678 0.01572 0.01664 Eigenvalues --- 0.02730 0.02817 0.02819 0.02846 0.02847 Eigenvalues --- 0.02869 0.02956 0.03533 0.07030 0.07041 Eigenvalues --- 0.07169 0.07183 0.15293 0.15974 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16030 0.16074 0.16787 0.21950 Eigenvalues --- 0.22000 0.22001 0.22012 0.22228 0.31646 Eigenvalues --- 0.31725 0.32192 0.32193 0.32194 0.32209 Eigenvalues --- 0.32214 0.32704 0.33037 0.33080 0.33165 Eigenvalues --- 0.33248 0.33273 0.33563 0.39843 0.54404 Eigenvalues --- 0.56146 0.56592 0.58713 0.82221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.47032964D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83338 -0.69651 -0.13687 Iteration 1 RMS(Cart)= 0.05049499 RMS(Int)= 0.00112443 Iteration 2 RMS(Cart)= 0.00176128 RMS(Int)= 0.00001563 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00001562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001562 ClnCor: largest displacement from symmetrization is 5.22D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83517 -0.00026 0.00024 -0.00077 -0.00053 2.83464 R2 2.07804 -0.00025 -0.00040 0.00010 -0.00030 2.07774 R3 2.07069 -0.00020 -0.00043 0.00029 -0.00014 2.07055 R4 2.07786 -0.00029 -0.00049 -0.00004 -0.00053 2.07733 R5 2.53773 0.00076 -0.00108 0.00036 -0.00072 2.53701 R6 2.05780 -0.00038 0.00138 -0.00078 0.00060 2.05840 R7 2.77076 0.00056 0.00178 0.00041 0.00219 2.77294 R8 2.06458 -0.00015 0.00017 -0.00016 0.00001 2.06459 R9 2.55478 0.00292 -0.00296 0.00330 0.00034 2.55512 R10 2.06207 -0.00023 0.00048 -0.00049 -0.00000 2.06207 R11 2.77076 0.00056 0.00178 0.00041 0.00219 2.77294 R12 2.06207 -0.00023 0.00048 -0.00049 -0.00000 2.06207 R13 2.53773 0.00076 -0.00108 0.00036 -0.00072 2.53701 R14 2.06458 -0.00015 0.00017 -0.00016 0.00001 2.06459 R15 2.83517 -0.00026 0.00024 -0.00077 -0.00053 2.83464 R16 2.05780 -0.00038 0.00138 -0.00078 0.00060 2.05840 R17 2.07804 -0.00025 -0.00040 0.00010 -0.00030 2.07774 R18 2.07069 -0.00020 -0.00043 0.00029 -0.00014 2.07055 R19 2.07786 -0.00029 -0.00049 -0.00004 -0.00053 2.07733 A1 1.94461 -0.00010 0.00002 -0.00095 -0.00094 1.94367 A2 1.94828 0.00005 -0.00053 0.00081 0.00028 1.94856 A3 1.94065 0.00012 0.00004 0.00043 0.00047 1.94112 A4 1.88568 0.00000 -0.00016 -0.00002 -0.00019 1.88549 A5 1.85564 -0.00005 0.00065 -0.00055 0.00010 1.85575 A6 1.88516 -0.00003 0.00004 0.00024 0.00028 1.88544 A7 2.16961 0.00018 0.00269 -0.00005 0.00260 2.17222 A8 2.03065 -0.00011 0.00058 0.00034 0.00088 2.03153 A9 2.08267 -0.00007 -0.00306 -0.00018 -0.00328 2.07939 A10 2.24992 0.00020 -0.00985 0.00064 -0.00921 2.24071 A11 2.04592 -0.00057 0.00472 -0.00213 0.00258 2.04849 A12 1.98392 0.00037 0.00481 0.00160 0.00640 1.99032 A13 2.32056 0.00093 -0.01060 0.00252 -0.00811 2.31246 A14 1.95917 0.00008 0.00431 0.00170 0.00597 1.96514 A15 2.00335 -0.00101 0.00655 -0.00432 0.00219 2.00554 A16 2.32056 0.00093 -0.01060 0.00252 -0.00811 2.31246 A17 2.00335 -0.00101 0.00655 -0.00432 0.00219 2.00554 A18 1.95917 0.00008 0.00431 0.00170 0.00597 1.96514 A19 2.24992 0.00020 -0.00985 0.00064 -0.00921 2.24071 A20 1.98392 0.00037 0.00481 0.00160 0.00640 1.99032 A21 2.04592 -0.00057 0.00472 -0.00213 0.00258 2.04849 A22 2.16961 0.00018 0.00269 -0.00005 0.00260 2.17222 A23 2.08267 -0.00007 -0.00306 -0.00018 -0.00328 2.07939 A24 2.03065 -0.00011 0.00058 0.00034 0.00088 2.03153 A25 1.94461 -0.00010 0.00002 -0.00095 -0.00094 1.94367 A26 1.94828 0.00005 -0.00053 0.00081 0.00028 1.94856 A27 1.94065 0.00012 0.00004 0.00043 0.00047 1.94112 A28 1.88568 0.00000 -0.00016 -0.00002 -0.00019 1.88549 A29 1.85564 -0.00005 0.00065 -0.00055 0.00010 1.85575 A30 1.88516 -0.00003 0.00004 0.00024 0.00028 1.88544 D1 -2.13322 0.00005 0.00784 0.00394 0.01178 -2.12144 D2 1.03283 -0.00003 -0.00012 -0.00129 -0.00143 1.03141 D3 -0.02328 0.00001 0.00727 0.00381 0.01108 -0.01219 D4 -3.14041 -0.00006 -0.00069 -0.00142 -0.00212 3.14065 D5 2.08326 0.00009 0.00698 0.00496 0.01196 2.09522 D6 -1.03387 0.00002 -0.00097 -0.00026 -0.00125 -1.03512 D7 -3.06922 0.00005 -0.00194 -0.00129 -0.00321 -3.07244 D8 -0.02297 -0.00002 -0.00621 0.00027 -0.00593 -0.02890 D9 0.04723 0.00013 0.00632 0.00409 0.01039 0.05762 D10 3.09348 0.00005 0.00204 0.00565 0.00768 3.10116 D11 -0.45981 -0.00033 -0.06135 0.00415 -0.05719 -0.51700 D12 2.66572 -0.00053 -0.04793 -0.00424 -0.05218 2.61354 D13 2.77434 -0.00021 -0.05722 0.00280 -0.05441 2.71993 D14 -0.38332 -0.00041 -0.04381 -0.00559 -0.04940 -0.43272 D15 -0.11862 -0.00039 0.02113 -0.00992 0.01122 -0.10740 D16 3.03935 -0.00019 0.00751 -0.00141 0.00610 3.04545 D17 3.03935 -0.00019 0.00751 -0.00141 0.00610 3.04545 D18 -0.08587 0.00001 -0.00611 0.00710 0.00098 -0.08489 D19 -0.45981 -0.00033 -0.06135 0.00415 -0.05719 -0.51700 D20 2.77434 -0.00021 -0.05722 0.00280 -0.05441 2.71993 D21 2.66572 -0.00053 -0.04793 -0.00424 -0.05218 2.61354 D22 -0.38332 -0.00041 -0.04381 -0.00559 -0.04940 -0.43272 D23 -3.06922 0.00005 -0.00194 -0.00129 -0.00321 -3.07244 D24 0.04723 0.00013 0.00632 0.00409 0.01039 0.05762 D25 -0.02297 -0.00002 -0.00621 0.00027 -0.00593 -0.02890 D26 3.09348 0.00005 0.00204 0.00565 0.00768 3.10116 D27 -2.13322 0.00005 0.00784 0.00394 0.01178 -2.12144 D28 -0.02328 0.00001 0.00727 0.00381 0.01108 -0.01219 D29 2.08326 0.00009 0.00698 0.00496 0.01196 2.09522 D30 1.03283 -0.00003 -0.00012 -0.00129 -0.00143 1.03141 D31 -3.14041 -0.00006 -0.00069 -0.00142 -0.00212 3.14065 D32 -1.03387 0.00002 -0.00097 -0.00026 -0.00125 -1.03512 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.166692 0.001800 NO RMS Displacement 0.050220 0.001200 NO Predicted change in Energy=-7.491346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017875 -0.052030 -0.081451 2 6 0 0.027604 -0.101982 1.417711 3 6 0 1.134920 -0.026900 2.173084 4 6 0 1.253157 -0.145436 3.630879 5 6 0 0.406643 0.150111 4.642939 6 6 0 -0.904829 0.807367 4.678337 7 6 0 -1.389366 1.746225 3.849998 8 6 0 -2.717789 2.422385 4.017852 9 1 0 -3.358577 2.270606 3.137373 10 1 0 -3.254182 2.047012 4.896439 11 1 0 -2.599504 3.509484 4.130255 12 1 0 -0.789881 2.061414 2.996914 13 1 0 -1.512892 0.540851 5.546009 14 1 0 0.755822 -0.142542 5.634477 15 1 0 2.212463 -0.562797 3.941136 16 1 0 2.093024 0.049676 1.653664 17 1 0 -0.939852 -0.217502 1.904707 18 1 0 -0.597253 0.781237 -0.450465 19 1 0 1.028288 0.066129 -0.488442 20 1 0 -0.415414 -0.968202 -0.507247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500025 0.000000 3 C 2.516216 1.342525 0.000000 4 C 3.913571 2.530214 1.467378 0.000000 5 C 4.744667 3.257195 2.581067 1.352109 0.000000 6 C 4.923975 3.511130 3.336596 2.581067 1.467378 7 C 4.546465 3.367446 3.511130 3.257195 2.530214 8 C 5.514605 4.546465 4.923975 4.744667 3.913571 9 H 5.211132 4.478016 5.138083 5.229617 4.576036 10 H 6.315989 5.243075 5.566147 5.169581 4.130876 11 H 6.105205 5.225158 5.502949 5.333930 4.537087 12 H 3.820398 2.800436 2.957128 3.073451 2.791801 13 H 5.862001 4.452999 4.325491 3.433619 2.157041 14 H 5.764077 4.279376 3.484010 2.064401 1.091200 15 H 4.610672 3.369515 2.138760 1.091200 2.064401 16 H 2.706882 2.084379 1.092532 2.157041 3.433619 17 H 2.211209 1.089257 2.100722 2.791801 3.073451 18 H 1.099494 2.158843 3.246000 4.576036 5.229617 19 H 1.095691 2.159410 2.665285 4.130876 5.169581 20 H 1.099278 2.156864 3.236318 4.537087 5.333930 6 7 8 9 10 6 C 0.000000 7 C 1.342525 0.000000 8 C 2.516216 1.500025 0.000000 9 H 3.246000 2.158843 1.099494 0.000000 10 H 2.665285 2.159410 1.095691 1.776289 0.000000 11 H 3.236318 2.156864 1.099278 1.759779 1.776082 12 H 2.100722 1.089257 2.211209 2.581025 3.111460 13 H 1.092532 2.084379 2.706882 3.492868 2.392186 14 H 2.138760 3.369515 4.610672 5.383966 4.628065 15 H 3.484010 4.279376 5.764077 6.301642 6.132529 16 H 4.325491 4.452999 5.862001 6.070740 6.564873 17 H 2.957128 2.800436 3.820398 3.682442 4.408470 18 H 5.138083 4.478016 5.211132 4.766101 6.103347 19 H 5.566147 5.243075 6.315989 6.103347 7.159636 20 H 5.502949 5.225158 6.105205 5.695203 6.808079 11 12 13 14 15 11 H 0.000000 12 H 2.579943 0.000000 13 H 3.463794 3.054954 0.000000 14 H 5.182489 3.768734 2.371058 0.000000 15 H 6.306684 4.097818 4.203799 2.272844 0.000000 16 H 6.334319 3.763317 5.328624 4.203799 2.371058 17 H 4.647358 2.531573 3.763317 4.097818 3.768734 18 H 5.695203 3.682442 6.070740 6.301642 5.383966 19 H 6.808079 4.408470 6.564873 6.132529 4.628065 20 H 6.806346 4.647358 6.334319 6.306684 5.182489 16 17 18 19 20 16 H 0.000000 17 H 3.054954 0.000000 18 H 3.492868 2.581025 0.000000 19 H 2.392186 3.111460 1.776289 0.000000 20 H 3.463794 2.579943 1.759779 1.776082 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.231237 2.747589 -1.526200 2 6 0 0.072665 1.682154 -0.514979 3 6 0 -0.515706 1.586589 0.687960 4 6 0 -0.231237 0.635279 1.768369 5 6 0 0.231237 -0.635279 1.768369 6 6 0 0.515706 -1.586589 0.687960 7 6 0 -0.072665 -1.682154 -0.514979 8 6 0 0.231237 -2.747589 -1.526200 9 1 0 0.575871 -2.312423 -2.475276 10 1 0 1.004835 -3.435900 -1.167990 11 1 0 -0.665277 -3.337513 -1.764243 12 1 0 -0.832811 -0.953227 -0.793049 13 1 0 1.245790 -2.355115 0.952481 14 1 0 0.427896 -1.052787 2.757172 15 1 0 -0.427896 1.052787 2.757172 16 1 0 -1.245790 2.355115 0.952481 17 1 0 0.832811 0.953227 -0.793049 18 1 0 -0.575871 2.312423 -2.475276 19 1 0 -1.004835 3.435900 -1.167990 20 1 0 0.665277 3.337513 -1.764243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5235218 1.2355472 0.8635206 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3582980898 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 1.98D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.000000 -0.000000 -0.004917 Ang= -0.56 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.020037544 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000011140 -0.000107800 0.000065983 2 6 -0.000511138 -0.000101675 -0.000473609 3 6 0.000393372 -0.000230417 0.000255282 4 6 0.001308471 0.000157088 -0.000939899 5 6 -0.001056187 -0.000293984 0.001190893 6 6 0.000282896 -0.000136541 0.000417527 7 6 -0.000300646 0.000542168 -0.000334023 8 6 0.000107307 0.000043528 0.000051858 9 1 0.000076882 0.000031737 0.000092057 10 1 0.000053833 0.000057507 -0.000117937 11 1 -0.000088840 -0.000146072 -0.000052855 12 1 -0.000219553 0.000030461 0.000345274 13 1 -0.000125335 0.000073327 -0.000194828 14 1 0.000268756 0.000077826 -0.000239242 15 1 -0.000278818 -0.000072366 0.000229230 16 1 -0.000188955 0.000097213 -0.000117854 17 1 0.000313612 -0.000081499 -0.000251696 18 1 0.000055545 -0.000103595 0.000039693 19 1 -0.000136754 -0.000012512 0.000035440 20 1 0.000034412 0.000175606 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308471 RMS 0.000357567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001553969 RMS 0.000309643 Search for a local minimum. Step number 8 out of a maximum of 91 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 5 6 7 8 DE= -9.56D-05 DEPred=-7.49D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.4270D+00 4.7215D-01 Trust test= 1.28D+00 RLast= 1.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00308 0.00672 0.00676 0.01568 0.01661 Eigenvalues --- 0.02703 0.02817 0.02819 0.02846 0.02848 Eigenvalues --- 0.02877 0.02886 0.03493 0.07030 0.07040 Eigenvalues --- 0.07170 0.07176 0.15221 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16019 0.16076 0.16406 0.22000 Eigenvalues --- 0.22000 0.22012 0.22024 0.22226 0.31646 Eigenvalues --- 0.31653 0.32189 0.32192 0.32194 0.32214 Eigenvalues --- 0.32215 0.32677 0.32847 0.33037 0.33161 Eigenvalues --- 0.33248 0.33255 0.33563 0.39777 0.55022 Eigenvalues --- 0.56146 0.56592 0.58794 0.67504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-5.14896955D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39575 0.08774 -0.78812 0.30463 Iteration 1 RMS(Cart)= 0.03203918 RMS(Int)= 0.00046795 Iteration 2 RMS(Cart)= 0.00068637 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001196 ClnCor: largest displacement from symmetrization is 1.89D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83464 -0.00014 -0.00062 -0.00007 -0.00068 2.83395 R2 2.07774 -0.00012 -0.00102 0.00063 -0.00039 2.07736 R3 2.07055 -0.00014 -0.00109 0.00069 -0.00040 2.07015 R4 2.07733 -0.00016 -0.00126 0.00067 -0.00059 2.07674 R5 2.53701 0.00054 0.00101 -0.00067 0.00035 2.53735 R6 2.05840 -0.00038 0.00016 -0.00056 -0.00040 2.05800 R7 2.77294 0.00042 0.00156 -0.00016 0.00140 2.77434 R8 2.06459 -0.00010 -0.00040 0.00017 -0.00022 2.06436 R9 2.55512 0.00155 0.00295 -0.00112 0.00183 2.55695 R10 2.06207 -0.00015 -0.00036 0.00002 -0.00035 2.06172 R11 2.77294 0.00042 0.00156 -0.00016 0.00140 2.77434 R12 2.06207 -0.00015 -0.00036 0.00002 -0.00035 2.06172 R13 2.53701 0.00054 0.00101 -0.00067 0.00035 2.53735 R14 2.06459 -0.00010 -0.00040 0.00017 -0.00022 2.06436 R15 2.83464 -0.00014 -0.00062 -0.00007 -0.00068 2.83395 R16 2.05840 -0.00038 0.00016 -0.00056 -0.00040 2.05800 R17 2.07774 -0.00012 -0.00102 0.00063 -0.00039 2.07736 R18 2.07055 -0.00014 -0.00109 0.00069 -0.00040 2.07015 R19 2.07733 -0.00016 -0.00126 0.00067 -0.00059 2.07674 A1 1.94367 -0.00003 -0.00028 -0.00052 -0.00079 1.94288 A2 1.94856 0.00002 -0.00019 0.00052 0.00032 1.94888 A3 1.94112 0.00010 0.00073 0.00017 0.00090 1.94203 A4 1.88549 -0.00001 -0.00024 0.00003 -0.00021 1.88528 A5 1.85575 -0.00006 -0.00019 -0.00022 -0.00041 1.85534 A6 1.88544 -0.00003 0.00016 -0.00000 0.00015 1.88560 A7 2.17222 0.00002 0.00225 -0.00073 0.00150 2.17372 A8 2.03153 -0.00010 -0.00024 0.00037 0.00011 2.03164 A9 2.07939 0.00007 -0.00189 0.00033 -0.00157 2.07781 A10 2.24071 0.00043 -0.00534 0.00055 -0.00480 2.23591 A11 2.04849 -0.00043 0.00032 0.00013 0.00045 2.04894 A12 1.99032 -0.00000 0.00482 -0.00052 0.00430 1.99462 A13 2.31246 0.00080 -0.00472 0.00035 -0.00435 2.30811 A14 1.96514 -0.00010 0.00503 -0.00022 0.00484 1.96998 A15 2.00554 -0.00070 -0.00038 -0.00017 -0.00052 2.00502 A16 2.31246 0.00080 -0.00472 0.00035 -0.00435 2.30811 A17 2.00554 -0.00070 -0.00038 -0.00017 -0.00052 2.00502 A18 1.96514 -0.00010 0.00503 -0.00022 0.00484 1.96998 A19 2.24071 0.00043 -0.00534 0.00055 -0.00480 2.23591 A20 1.99032 -0.00000 0.00482 -0.00052 0.00430 1.99462 A21 2.04849 -0.00043 0.00032 0.00013 0.00045 2.04894 A22 2.17222 0.00002 0.00225 -0.00073 0.00150 2.17372 A23 2.07939 0.00007 -0.00189 0.00033 -0.00157 2.07781 A24 2.03153 -0.00010 -0.00024 0.00037 0.00011 2.03164 A25 1.94367 -0.00003 -0.00028 -0.00052 -0.00079 1.94288 A26 1.94856 0.00002 -0.00019 0.00052 0.00032 1.94888 A27 1.94112 0.00010 0.00073 0.00017 0.00090 1.94203 A28 1.88549 -0.00001 -0.00024 0.00003 -0.00021 1.88528 A29 1.85575 -0.00006 -0.00019 -0.00022 -0.00041 1.85534 A30 1.88544 -0.00003 0.00016 -0.00000 0.00015 1.88560 D1 -2.12144 -0.00002 0.00638 0.00004 0.00643 -2.11501 D2 1.03141 0.00002 -0.00104 0.00245 0.00141 1.03282 D3 -0.01219 -0.00003 0.00575 0.00007 0.00582 -0.00637 D4 3.14065 0.00001 -0.00167 0.00248 0.00081 3.14146 D5 2.09522 0.00001 0.00632 0.00054 0.00687 2.10209 D6 -1.03512 0.00005 -0.00110 0.00295 0.00185 -1.03327 D7 -3.07244 -0.00001 -0.00265 -0.00018 -0.00284 -3.07528 D8 -0.02890 -0.00006 -0.00516 0.00193 -0.00321 -0.03211 D9 0.05762 -0.00005 0.00497 -0.00266 0.00231 0.05992 D10 3.10116 -0.00010 0.00247 -0.00054 0.00193 3.10309 D11 -0.51700 -0.00016 -0.03231 0.00297 -0.02937 -0.54636 D12 2.61354 -0.00035 -0.03102 -0.00196 -0.03297 2.58057 D13 2.71993 -0.00009 -0.02971 0.00088 -0.02884 2.69109 D14 -0.43272 -0.00028 -0.02842 -0.00404 -0.03244 -0.46516 D15 -0.10740 -0.00044 0.00002 -0.00462 -0.00464 -0.11204 D16 3.04545 -0.00025 -0.00140 0.00039 -0.00100 3.04444 D17 3.04545 -0.00025 -0.00140 0.00039 -0.00100 3.04444 D18 -0.08489 -0.00006 -0.00281 0.00541 0.00263 -0.08226 D19 -0.51700 -0.00016 -0.03231 0.00297 -0.02937 -0.54636 D20 2.71993 -0.00009 -0.02971 0.00088 -0.02884 2.69109 D21 2.61354 -0.00035 -0.03102 -0.00196 -0.03297 2.58057 D22 -0.43272 -0.00028 -0.02842 -0.00404 -0.03244 -0.46516 D23 -3.07244 -0.00001 -0.00265 -0.00018 -0.00284 -3.07528 D24 0.05762 -0.00005 0.00497 -0.00266 0.00231 0.05992 D25 -0.02890 -0.00006 -0.00516 0.00193 -0.00321 -0.03211 D26 3.10116 -0.00010 0.00247 -0.00054 0.00193 3.10309 D27 -2.12144 -0.00002 0.00638 0.00004 0.00643 -2.11501 D28 -0.01219 -0.00003 0.00575 0.00007 0.00582 -0.00637 D29 2.09522 0.00001 0.00632 0.00054 0.00687 2.10209 D30 1.03141 0.00002 -0.00104 0.00245 0.00141 1.03282 D31 3.14065 0.00001 -0.00167 0.00248 0.00081 3.14146 D32 -1.03512 0.00005 -0.00110 0.00295 0.00185 -1.03327 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.113722 0.001800 NO RMS Displacement 0.032004 0.001200 NO Predicted change in Energy=-2.545520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006413 -0.062305 -0.076730 2 6 0 0.026815 -0.125522 1.421461 3 6 0 1.133879 -0.015075 2.173177 4 6 0 1.255529 -0.140648 3.630846 5 6 0 0.404044 0.145446 4.642747 6 6 0 -0.910237 0.799041 4.671829 7 6 0 -1.374817 1.762298 3.859938 8 6 0 -2.707369 2.433226 4.012095 9 1 0 -3.326036 2.301679 3.112992 10 1 0 -3.264515 2.036484 4.867815 11 1 0 -2.594164 3.517253 4.152786 12 1 0 -0.755005 2.098986 3.030179 13 1 0 -1.538190 0.507840 5.516960 14 1 0 0.752936 -0.149553 5.633487 15 1 0 2.215291 -0.555755 3.942068 16 1 0 2.086551 0.099927 1.651105 17 1 0 -0.933065 -0.277681 1.912892 18 1 0 -0.637303 0.754239 -0.433555 19 1 0 1.009641 0.092382 -0.488649 20 1 0 -0.400143 -0.987155 -0.509271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499664 0.000000 3 C 2.517041 1.342708 0.000000 4 C 3.913125 2.528111 1.468116 0.000000 5 C 4.740753 3.254598 2.580155 1.353078 0.000000 6 C 4.912329 3.506818 3.329332 2.580155 1.468116 7 C 4.553497 3.387419 3.506818 3.254598 2.528111 8 C 5.505523 4.553497 4.912329 4.740753 3.913125 9 H 5.183432 4.471487 5.112870 5.217650 4.571979 10 H 6.289071 5.233018 5.551201 5.167281 4.133401 11 H 6.120870 5.253520 5.504043 5.335990 4.538545 12 H 3.860547 2.854409 2.961686 3.069040 2.785693 13 H 5.830972 4.429841 4.312108 3.432612 2.160521 14 H 5.759470 4.274224 3.483812 2.064764 1.091017 15 H 4.612307 3.365707 2.142606 1.091017 2.064764 16 H 2.709005 2.084725 1.092415 2.160521 3.432612 17 H 2.210792 1.089048 2.099754 2.785693 3.069040 18 H 1.099290 2.157804 3.244069 4.571979 5.217650 19 H 1.095478 2.159155 2.666890 4.133401 5.167281 20 H 1.098966 2.156950 3.239397 4.538545 5.335990 6 7 8 9 10 6 C 0.000000 7 C 1.342708 0.000000 8 C 2.517041 1.499664 0.000000 9 H 3.244069 2.157804 1.099290 0.000000 10 H 2.666890 2.159155 1.095478 1.775814 0.000000 11 H 3.239397 2.156950 1.098966 1.759099 1.775757 12 H 2.099754 1.089048 2.210792 2.580338 3.111021 13 H 1.092415 2.084725 2.709005 3.491893 2.395483 14 H 2.142606 3.365707 4.612307 5.385114 4.637340 15 H 3.483812 4.274224 5.759470 6.289564 6.132290 16 H 4.312108 4.429841 5.830972 6.023366 6.536925 17 H 2.961686 2.854409 3.860547 3.717479 4.418437 18 H 5.112870 4.471487 5.183432 4.711884 6.054000 19 H 5.551201 5.233018 6.289071 6.054000 7.123177 20 H 5.504043 5.253520 6.120870 5.700708 6.801476 11 12 13 14 15 11 H 0.000000 12 H 2.579580 0.000000 13 H 3.468806 3.054374 0.000000 14 H 5.180832 3.755932 2.386420 0.000000 15 H 6.305922 4.086789 4.207153 2.272528 0.000000 16 H 6.312339 3.737984 5.315071 4.207153 2.386420 17 H 4.709342 2.632219 3.737984 4.086789 3.755932 18 H 5.700708 3.717479 6.023366 6.289564 5.385114 19 H 6.801476 4.418437 6.536925 6.132290 4.637340 20 H 6.843844 4.709342 6.312339 6.305922 5.180832 16 17 18 19 20 16 H 0.000000 17 H 3.054374 0.000000 18 H 3.491893 2.580338 0.000000 19 H 2.395483 3.111021 1.775814 0.000000 20 H 3.468806 2.579580 1.759099 1.775757 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.242662 2.742045 -1.527748 2 6 0 0.075374 1.692031 -0.505341 3 6 0 -0.539884 1.574687 0.682326 4 6 0 -0.242662 0.631522 1.767437 5 6 0 0.242662 -0.631522 1.767437 6 6 0 0.539884 -1.574687 0.682326 7 6 0 -0.075374 -1.692031 -0.505341 8 6 0 0.242662 -2.742045 -1.527748 9 1 0 0.550424 -2.290742 -2.481712 10 1 0 1.047835 -3.403962 -1.190650 11 1 0 -0.637196 -3.362072 -1.749428 12 1 0 -0.867255 -0.989957 -0.762325 13 1 0 1.304440 -2.315368 0.927711 14 1 0 0.445284 -1.045379 2.756367 15 1 0 -0.445284 1.045379 2.756367 16 1 0 -1.304440 2.315368 0.927711 17 1 0 0.867255 0.989957 -0.762325 18 1 0 -0.550424 2.290742 -2.481712 19 1 0 -1.047835 3.403962 -1.190650 20 1 0 0.637196 3.362072 -1.749428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5188921 1.2359726 0.8658137 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3422460231 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 2.03D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000000 -0.000000 -0.003846 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.020070270 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000045378 0.000004313 0.000025914 2 6 -0.000051913 0.000091023 0.000065063 3 6 -0.000141563 -0.000245398 0.000022148 4 6 -0.000003404 0.000350877 0.000141494 5 6 -0.000043025 -0.000325683 -0.000187686 6 6 0.000153497 0.000238922 -0.000010275 7 6 0.000019890 -0.000073646 -0.000096922 8 6 0.000014878 -0.000037009 0.000034034 9 1 -0.000035189 -0.000001050 -0.000021835 10 1 -0.000011535 0.000004202 0.000004907 11 1 -0.000001832 0.000018460 -0.000003259 12 1 -0.000038528 0.000117570 0.000148534 13 1 0.000017163 -0.000020011 0.000018830 14 1 -0.000024847 0.000014872 0.000028376 15 1 0.000020744 -0.000012645 -0.000032458 16 1 0.000023775 -0.000002202 0.000021898 17 1 0.000078322 -0.000139163 -0.000108943 18 1 -0.000014143 0.000027818 -0.000027244 19 1 0.000003713 0.000000042 -0.000012689 20 1 -0.000011381 -0.000011290 -0.000009887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350877 RMS 0.000097326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280250 RMS 0.000098498 Search for a local minimum. Step number 9 out of a maximum of 91 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 5 6 7 8 9 DE= -3.27D-05 DEPred=-2.55D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.4270D+00 2.7169D-01 Trust test= 1.29D+00 RLast= 9.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00672 0.00676 0.01567 0.01668 Eigenvalues --- 0.02541 0.02753 0.02817 0.02819 0.02846 Eigenvalues --- 0.02848 0.02897 0.03581 0.07027 0.07039 Eigenvalues --- 0.07169 0.07170 0.15225 0.15907 0.15971 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16021 0.16090 0.16461 0.22000 Eigenvalues --- 0.22000 0.22013 0.22166 0.22307 0.31638 Eigenvalues --- 0.31646 0.32184 0.32192 0.32194 0.32213 Eigenvalues --- 0.32214 0.32723 0.32982 0.33037 0.33179 Eigenvalues --- 0.33248 0.33261 0.33563 0.39519 0.53482 Eigenvalues --- 0.56146 0.56592 0.57768 0.62894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-9.72169181D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74436 -1.10527 0.49940 -0.09877 -0.03972 Iteration 1 RMS(Cart)= 0.01471815 RMS(Int)= 0.00009865 Iteration 2 RMS(Cart)= 0.00012967 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000327 ClnCor: largest displacement from symmetrization is 4.98D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83395 0.00002 -0.00025 0.00023 -0.00002 2.83393 R2 2.07736 0.00004 -0.00022 0.00026 0.00005 2.07740 R3 2.07015 0.00001 -0.00029 0.00024 -0.00005 2.07011 R4 2.07674 0.00002 -0.00029 0.00023 -0.00006 2.07668 R5 2.53735 0.00000 0.00025 -0.00043 -0.00018 2.53717 R6 2.05800 -0.00010 -0.00024 0.00023 -0.00001 2.05799 R7 2.77434 0.00001 0.00056 -0.00021 0.00035 2.77468 R8 2.06436 0.00001 -0.00012 0.00017 0.00005 2.06442 R9 2.55695 -0.00011 0.00055 -0.00095 -0.00040 2.55654 R10 2.06172 0.00001 -0.00015 0.00022 0.00007 2.06180 R11 2.77434 0.00001 0.00056 -0.00021 0.00035 2.77468 R12 2.06172 0.00001 -0.00015 0.00022 0.00007 2.06180 R13 2.53735 0.00000 0.00025 -0.00043 -0.00018 2.53717 R14 2.06436 0.00001 -0.00012 0.00017 0.00005 2.06442 R15 2.83395 0.00002 -0.00025 0.00023 -0.00002 2.83393 R16 2.05800 -0.00010 -0.00024 0.00023 -0.00001 2.05799 R17 2.07736 0.00004 -0.00022 0.00026 0.00005 2.07740 R18 2.07015 0.00001 -0.00029 0.00024 -0.00005 2.07011 R19 2.07674 0.00002 -0.00029 0.00023 -0.00006 2.07668 A1 1.94288 0.00002 -0.00025 0.00018 -0.00007 1.94281 A2 1.94888 0.00001 0.00005 0.00008 0.00013 1.94901 A3 1.94203 -0.00000 0.00048 -0.00030 0.00018 1.94220 A4 1.88528 -0.00002 -0.00012 -0.00008 -0.00020 1.88508 A5 1.85534 -0.00001 -0.00020 0.00011 -0.00010 1.85524 A6 1.88560 -0.00001 0.00002 0.00002 0.00004 1.88563 A7 2.17372 -0.00009 0.00064 -0.00048 0.00016 2.17387 A8 2.03164 -0.00002 -0.00010 0.00014 0.00004 2.03168 A9 2.07781 0.00011 -0.00055 0.00035 -0.00020 2.07762 A10 2.23591 0.00028 -0.00206 0.00058 -0.00148 2.23443 A11 2.04894 -0.00012 0.00034 0.00017 0.00051 2.04945 A12 1.99462 -0.00016 0.00171 -0.00068 0.00103 1.99565 A13 2.30811 0.00028 -0.00228 0.00012 -0.00216 2.30594 A14 1.96998 -0.00018 0.00215 -0.00093 0.00121 1.97119 A15 2.00502 -0.00010 0.00013 0.00081 0.00093 2.00595 A16 2.30811 0.00028 -0.00228 0.00012 -0.00216 2.30594 A17 2.00502 -0.00010 0.00013 0.00081 0.00093 2.00595 A18 1.96998 -0.00018 0.00215 -0.00093 0.00121 1.97119 A19 2.23591 0.00028 -0.00206 0.00058 -0.00148 2.23443 A20 1.99462 -0.00016 0.00171 -0.00068 0.00103 1.99565 A21 2.04894 -0.00012 0.00034 0.00017 0.00051 2.04945 A22 2.17372 -0.00009 0.00064 -0.00048 0.00016 2.17387 A23 2.07781 0.00011 -0.00055 0.00035 -0.00020 2.07762 A24 2.03164 -0.00002 -0.00010 0.00014 0.00004 2.03168 A25 1.94288 0.00002 -0.00025 0.00018 -0.00007 1.94281 A26 1.94888 0.00001 0.00005 0.00008 0.00013 1.94901 A27 1.94203 -0.00000 0.00048 -0.00030 0.00018 1.94220 A28 1.88528 -0.00002 -0.00012 -0.00008 -0.00020 1.88508 A29 1.85534 -0.00001 -0.00020 0.00011 -0.00010 1.85524 A30 1.88560 -0.00001 0.00002 0.00002 0.00004 1.88563 D1 -2.11501 -0.00002 0.00196 0.00060 0.00256 -2.11245 D2 1.03282 0.00003 0.00156 0.00021 0.00177 1.03459 D3 -0.00637 -0.00002 0.00167 0.00068 0.00235 -0.00402 D4 3.14146 0.00003 0.00127 0.00029 0.00156 -3.14016 D5 2.10209 -0.00002 0.00206 0.00055 0.00261 2.10470 D6 -1.03327 0.00003 0.00167 0.00015 0.00182 -1.03144 D7 -3.07528 -0.00004 -0.00127 -0.00111 -0.00238 -3.07765 D8 -0.03211 -0.00005 -0.00132 -0.00026 -0.00158 -0.03369 D9 0.05992 -0.00009 -0.00086 -0.00071 -0.00157 0.05836 D10 3.10309 -0.00010 -0.00092 0.00015 -0.00077 3.10232 D11 -0.54636 -0.00006 -0.01256 0.00048 -0.01207 -0.55844 D12 2.58057 -0.00013 -0.01444 0.00041 -0.01404 2.56653 D13 2.69109 -0.00005 -0.01245 -0.00039 -0.01283 2.67826 D14 -0.46516 -0.00012 -0.01433 -0.00046 -0.01479 -0.47996 D15 -0.11204 -0.00022 -0.00325 -0.00059 -0.00383 -0.11587 D16 3.04444 -0.00015 -0.00134 -0.00050 -0.00184 3.04260 D17 3.04444 -0.00015 -0.00134 -0.00050 -0.00184 3.04260 D18 -0.08226 -0.00008 0.00057 -0.00042 0.00015 -0.08211 D19 -0.54636 -0.00006 -0.01256 0.00048 -0.01207 -0.55844 D20 2.69109 -0.00005 -0.01245 -0.00039 -0.01283 2.67826 D21 2.58057 -0.00013 -0.01444 0.00041 -0.01404 2.56653 D22 -0.46516 -0.00012 -0.01433 -0.00046 -0.01479 -0.47996 D23 -3.07528 -0.00004 -0.00127 -0.00111 -0.00238 -3.07765 D24 0.05992 -0.00009 -0.00086 -0.00071 -0.00157 0.05836 D25 -0.03211 -0.00005 -0.00132 -0.00026 -0.00158 -0.03369 D26 3.10309 -0.00010 -0.00092 0.00015 -0.00077 3.10232 D27 -2.11501 -0.00002 0.00196 0.00060 0.00256 -2.11245 D28 -0.00637 -0.00002 0.00167 0.00068 0.00235 -0.00402 D29 2.10209 -0.00002 0.00206 0.00055 0.00261 2.10470 D30 1.03282 0.00003 0.00156 0.00021 0.00177 1.03459 D31 3.14146 0.00003 0.00127 0.00029 0.00156 -3.14016 D32 -1.03327 0.00003 0.00167 0.00015 0.00182 -1.03144 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.055099 0.001800 NO RMS Displacement 0.014715 0.001200 NO Predicted change in Energy=-4.687552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001602 -0.066943 -0.074628 2 6 0 0.026059 -0.136623 1.423203 3 6 0 1.132340 -0.010504 2.173436 4 6 0 1.256188 -0.138369 3.630905 5 6 0 0.402930 0.143413 4.642236 6 6 0 -0.911991 0.796257 4.668293 7 6 0 -1.367932 1.770073 3.864295 8 6 0 -2.702736 2.437960 4.009815 9 1 0 -3.311619 2.315949 3.102694 10 1 0 -3.268708 2.030992 4.854844 11 1 0 -2.592401 3.520430 4.163889 12 1 0 -0.738955 2.117858 3.046099 13 1 0 -1.548461 0.493734 5.503049 14 1 0 0.750454 -0.152647 5.633184 15 1 0 2.216806 -0.552136 3.941408 16 1 0 2.082414 0.121851 1.650680 17 1 0 -0.930160 -0.306838 1.915829 18 1 0 -0.654847 0.741666 -0.426368 19 1 0 1.001474 0.104581 -0.487976 20 1 0 -0.392200 -0.995598 -0.510719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499651 0.000000 3 C 2.517052 1.342614 0.000000 4 C 3.912808 2.527284 1.468299 0.000000 5 C 4.738579 3.253095 2.578896 1.352865 0.000000 6 C 4.906636 3.504399 3.324826 2.578896 1.468299 7 C 4.556903 3.396708 3.504399 3.253095 2.527284 8 C 5.501878 4.556903 4.906636 4.738579 3.912808 9 H 5.172136 4.469440 5.101439 5.212250 4.570337 10 H 6.276620 5.227830 5.543183 5.165157 4.133895 11 H 6.128876 5.267042 5.504824 5.336902 4.539281 12 H 3.880814 2.881271 2.965335 3.068086 2.783880 13 H 5.816145 4.418326 4.304332 3.430822 2.161401 14 H 5.757365 4.271878 3.483661 2.065210 1.091055 15 H 4.612059 3.363537 2.143632 1.091055 2.065210 16 H 2.709633 2.084982 1.092443 2.161401 3.430822 17 H 2.210804 1.089041 2.099544 2.783880 3.068086 18 H 1.099315 2.157762 3.243267 4.570337 5.212250 19 H 1.095454 2.159217 2.667112 4.133895 5.165157 20 H 1.098934 2.157042 3.240265 4.539281 5.336902 6 7 8 9 10 6 C 0.000000 7 C 1.342614 0.000000 8 C 2.517052 1.499651 0.000000 9 H 3.243267 2.157762 1.099315 0.000000 10 H 2.667112 2.159217 1.095454 1.775689 0.000000 11 H 3.240265 2.157042 1.098934 1.759029 1.775735 12 H 2.099544 1.089041 2.210804 2.580900 3.111070 13 H 1.092443 2.084982 2.709633 3.491547 2.396368 14 H 2.143632 3.363537 4.612059 5.384959 4.639802 15 H 3.483661 4.271878 5.757365 6.284333 6.131703 16 H 4.304332 4.418326 5.816145 6.001500 6.522729 17 H 2.965335 2.881271 3.880814 3.736175 4.424033 18 H 5.101439 4.469440 5.172136 4.689465 6.032067 19 H 5.543183 5.227830 6.276620 6.032067 7.105719 20 H 5.504824 5.267042 6.128876 5.704919 6.798809 11 12 13 14 15 11 H 0.000000 12 H 2.579133 0.000000 13 H 3.470454 3.054453 0.000000 14 H 5.179286 3.750539 2.391601 0.000000 15 H 6.305852 4.082520 4.208302 2.274178 0.000000 16 H 6.302416 3.727111 5.306816 4.208302 2.391601 17 H 4.739704 2.682018 3.727111 4.082520 3.750539 18 H 5.704919 3.736175 6.001500 6.284333 5.384959 19 H 6.798809 4.424033 6.522729 6.131703 4.639802 20 H 6.862022 4.739704 6.302416 6.305852 5.179286 16 17 18 19 20 16 H 0.000000 17 H 3.054453 0.000000 18 H 3.491547 2.580900 0.000000 19 H 2.396368 3.111070 1.775689 0.000000 20 H 3.470454 2.579133 1.759029 1.775735 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.247512 2.739782 -1.528160 2 6 0 0.077466 1.696586 -0.500987 3 6 0 -0.549165 1.569087 0.679560 4 6 0 -0.247512 0.629522 1.766816 5 6 0 0.247512 -0.629522 1.766816 6 6 0 0.549165 -1.569087 0.679560 7 6 0 -0.077466 -1.696586 -0.500987 8 6 0 0.247512 -2.739782 -1.528160 9 1 0 0.538508 -2.282056 -2.484353 10 1 0 1.066719 -3.388941 -1.200269 11 1 0 -0.624177 -3.373757 -1.742372 12 1 0 -0.884264 -1.008158 -0.748280 13 1 0 1.328810 -2.296702 0.916545 14 1 0 0.453596 -1.042699 2.755358 15 1 0 -0.453596 1.042699 2.755358 16 1 0 -1.328810 2.296702 0.916545 17 1 0 0.884264 1.008158 -0.748280 18 1 0 -0.538508 2.282056 -2.484353 19 1 0 -1.066719 3.388941 -1.200269 20 1 0 0.624177 3.373757 -1.742372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5174976 1.2361505 0.8669305 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3524884346 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 2.05D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001595 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.020076578 A.U. after 9 cycles NFock= 9 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 0.000014430 0.000000983 -0.000007669 2 6 0.000020105 0.000080666 0.000103877 3 6 -0.000153763 -0.000096765 -0.000036451 4 6 -0.000131126 0.000148362 0.000193040 5 6 0.000113984 -0.000139061 -0.000210094 6 6 0.000033354 0.000162102 -0.000083342 7 6 0.000049660 -0.000118522 -0.000034469 8 6 -0.000008943 -0.000003960 0.000013128 9 1 -0.000017689 -0.000010912 -0.000021594 10 1 -0.000010163 -0.000009096 0.000020460 11 1 0.000005662 0.000030984 0.000005004 12 1 -0.000012746 0.000069155 0.000076517 13 1 0.000028554 -0.000021928 0.000036911 14 1 -0.000050540 0.000004371 0.000045564 15 1 0.000043902 -0.000000769 -0.000052168 16 1 0.000039018 -0.000014738 0.000030315 17 1 0.000035384 -0.000081439 -0.000053995 18 1 -0.000011424 0.000026710 -0.000007371 19 1 0.000023408 0.000001909 -0.000007282 20 1 -0.000011066 -0.000028052 -0.000010380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210094 RMS 0.000070570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204312 RMS 0.000054163 Search for a local minimum. Step number 10 out of a maximum of 91 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 6 7 8 9 10 DE= -6.31D-06 DEPred=-4.69D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.4270D+00 1.1902D-01 Trust test= 1.35D+00 RLast= 3.97D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00672 0.00675 0.01567 0.01652 Eigenvalues --- 0.02348 0.02741 0.02817 0.02819 0.02846 Eigenvalues --- 0.02848 0.02893 0.03421 0.07026 0.07038 Eigenvalues --- 0.07169 0.07172 0.15340 0.15950 0.15971 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16046 0.16060 0.16700 0.21601 Eigenvalues --- 0.22000 0.22000 0.22012 0.22233 0.31646 Eigenvalues --- 0.31688 0.32192 0.32194 0.32197 0.32214 Eigenvalues --- 0.32217 0.32659 0.32958 0.33037 0.33170 Eigenvalues --- 0.33248 0.33262 0.33563 0.38846 0.48326 Eigenvalues --- 0.56146 0.56592 0.57350 0.66046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-3.06257747D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57070 -0.43663 -0.30729 0.20669 0.02146 RFO-DIIS coefs: -0.05492 Iteration 1 RMS(Cart)= 0.00793715 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83393 0.00003 0.00007 0.00005 0.00011 2.83404 R2 2.07740 0.00003 0.00010 -0.00002 0.00008 2.07748 R3 2.07011 0.00002 0.00003 0.00002 0.00005 2.07016 R4 2.07668 0.00003 0.00006 0.00001 0.00007 2.07675 R5 2.53717 -0.00007 -0.00022 -0.00007 -0.00029 2.53688 R6 2.05799 -0.00004 0.00000 -0.00004 -0.00003 2.05796 R7 2.77468 -0.00002 0.00012 0.00010 0.00022 2.77490 R8 2.06442 0.00002 0.00007 0.00002 0.00009 2.06451 R9 2.55654 -0.00020 -0.00075 0.00005 -0.00070 2.55585 R10 2.06180 0.00002 0.00010 0.00003 0.00013 2.06192 R11 2.77468 -0.00002 0.00012 0.00010 0.00022 2.77490 R12 2.06180 0.00002 0.00010 0.00003 0.00013 2.06192 R13 2.53717 -0.00007 -0.00022 -0.00007 -0.00029 2.53688 R14 2.06442 0.00002 0.00007 0.00002 0.00009 2.06451 R15 2.83393 0.00003 0.00007 0.00005 0.00011 2.83404 R16 2.05799 -0.00004 0.00000 -0.00004 -0.00003 2.05796 R17 2.07740 0.00003 0.00010 -0.00002 0.00008 2.07748 R18 2.07011 0.00002 0.00003 0.00002 0.00005 2.07016 R19 2.07668 0.00003 0.00006 0.00001 0.00007 2.07675 A1 1.94281 -0.00000 0.00001 -0.00009 -0.00008 1.94273 A2 1.94901 -0.00000 0.00005 -0.00008 -0.00003 1.94898 A3 1.94220 -0.00000 0.00008 0.00003 0.00011 1.94232 A4 1.88508 0.00000 -0.00011 0.00001 -0.00009 1.88499 A5 1.85524 0.00001 -0.00002 0.00007 0.00004 1.85529 A6 1.88563 0.00000 -0.00001 0.00006 0.00005 1.88569 A7 2.17387 -0.00006 -0.00001 -0.00009 -0.00010 2.17378 A8 2.03168 -0.00001 0.00003 -0.00002 0.00001 2.03169 A9 2.07762 0.00006 -0.00003 0.00012 0.00009 2.07770 A10 2.23443 0.00015 -0.00081 0.00035 -0.00045 2.23398 A11 2.04945 -0.00003 0.00053 -0.00008 0.00046 2.04991 A12 1.99565 -0.00012 0.00031 -0.00029 0.00002 1.99567 A13 2.30594 0.00010 -0.00144 0.00016 -0.00128 2.30466 A14 1.97119 -0.00011 0.00046 -0.00029 0.00016 1.97135 A15 2.00595 0.00002 0.00099 0.00013 0.00111 2.00706 A16 2.30594 0.00010 -0.00144 0.00016 -0.00128 2.30466 A17 2.00595 0.00002 0.00099 0.00013 0.00111 2.00706 A18 1.97119 -0.00011 0.00046 -0.00029 0.00016 1.97135 A19 2.23443 0.00015 -0.00081 0.00035 -0.00045 2.23398 A20 1.99565 -0.00012 0.00031 -0.00029 0.00002 1.99567 A21 2.04945 -0.00003 0.00053 -0.00008 0.00046 2.04991 A22 2.17387 -0.00006 -0.00001 -0.00009 -0.00010 2.17378 A23 2.07762 0.00006 -0.00003 0.00012 0.00009 2.07770 A24 2.03168 -0.00001 0.00003 -0.00002 0.00001 2.03169 A25 1.94281 -0.00000 0.00001 -0.00009 -0.00008 1.94273 A26 1.94901 -0.00000 0.00005 -0.00008 -0.00003 1.94898 A27 1.94220 -0.00000 0.00008 0.00003 0.00011 1.94232 A28 1.88508 0.00000 -0.00011 0.00001 -0.00009 1.88499 A29 1.85524 0.00001 -0.00002 0.00007 0.00004 1.85529 A30 1.88563 0.00000 -0.00001 0.00006 0.00005 1.88569 D1 -2.11245 -0.00001 0.00096 0.00044 0.00140 -2.11105 D2 1.03459 0.00002 0.00149 0.00048 0.00197 1.03656 D3 -0.00402 -0.00001 0.00086 0.00034 0.00121 -0.00281 D4 -3.14016 0.00002 0.00140 0.00038 0.00178 -3.13839 D5 2.10470 -0.00002 0.00094 0.00039 0.00133 2.10603 D6 -1.03144 0.00002 0.00147 0.00043 0.00190 -1.02955 D7 -3.07765 -0.00001 -0.00122 0.00017 -0.00105 -3.07871 D8 -0.03369 -0.00003 -0.00066 -0.00009 -0.00074 -0.03444 D9 0.05836 -0.00004 -0.00177 0.00013 -0.00164 0.05672 D10 3.10232 -0.00006 -0.00120 -0.00012 -0.00133 3.10099 D11 -0.55844 -0.00004 -0.00672 -0.00019 -0.00690 -0.56534 D12 2.56653 -0.00005 -0.00756 0.00004 -0.00752 2.55901 D13 2.67826 -0.00002 -0.00728 0.00006 -0.00723 2.67103 D14 -0.47996 -0.00004 -0.00812 0.00028 -0.00784 -0.48780 D15 -0.11587 -0.00008 -0.00176 0.00015 -0.00160 -0.11748 D16 3.04260 -0.00006 -0.00089 -0.00008 -0.00097 3.04164 D17 3.04260 -0.00006 -0.00089 -0.00008 -0.00097 3.04164 D18 -0.08211 -0.00005 -0.00002 -0.00030 -0.00033 -0.08244 D19 -0.55844 -0.00004 -0.00672 -0.00019 -0.00690 -0.56534 D20 2.67826 -0.00002 -0.00728 0.00006 -0.00723 2.67103 D21 2.56653 -0.00005 -0.00756 0.00004 -0.00752 2.55901 D22 -0.47996 -0.00004 -0.00812 0.00028 -0.00784 -0.48780 D23 -3.07765 -0.00001 -0.00122 0.00017 -0.00105 -3.07871 D24 0.05836 -0.00004 -0.00177 0.00013 -0.00164 0.05672 D25 -0.03369 -0.00003 -0.00066 -0.00009 -0.00074 -0.03444 D26 3.10232 -0.00006 -0.00120 -0.00012 -0.00133 3.10099 D27 -2.11245 -0.00001 0.00096 0.00044 0.00140 -2.11105 D28 -0.00402 -0.00001 0.00086 0.00034 0.00121 -0.00281 D29 2.10470 -0.00002 0.00094 0.00039 0.00133 2.10603 D30 1.03459 0.00002 0.00149 0.00048 0.00197 1.03656 D31 -3.14016 0.00002 0.00140 0.00038 0.00178 -3.13839 D32 -1.03144 0.00002 0.00147 0.00043 0.00190 -1.02955 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.031149 0.001800 NO RMS Displacement 0.007936 0.001200 NO Predicted change in Energy=-1.432361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000581 -0.069665 -0.073769 2 6 0 0.025506 -0.142653 1.423938 3 6 0 1.131029 -0.008179 2.173563 4 6 0 1.256277 -0.137270 3.630920 5 6 0 0.402411 0.142548 4.641792 6 6 0 -0.912822 0.795095 4.666035 7 6 0 -1.364357 1.774464 3.866565 8 6 0 -2.700422 2.440611 4.009086 9 1 0 -3.304358 2.323714 3.097942 10 1 0 -3.270662 2.027942 4.848497 11 1 0 -2.591757 3.522226 4.170451 12 1 0 -0.730510 2.128956 3.055056 13 1 0 -1.553512 0.486315 5.495317 14 1 0 0.748613 -0.153899 5.633160 15 1 0 2.217609 -0.550321 3.940400 16 1 0 2.079832 0.133412 1.650819 17 1 0 -0.928682 -0.323321 1.916745 18 1 0 -0.663579 0.734699 -0.423079 19 1 0 0.997637 0.110773 -0.487390 20 1 0 -0.387417 -1.000338 -0.511881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499711 0.000000 3 C 2.516907 1.342461 0.000000 4 C 3.912670 2.526974 1.468415 0.000000 5 C 4.737505 3.252381 2.577937 1.352497 0.000000 6 C 4.903645 3.503002 3.321896 2.577937 1.468415 7 C 4.559268 3.401982 3.503002 3.252381 2.526974 8 C 5.500939 4.559268 4.903645 4.737505 3.912670 9 H 5.167490 4.469143 5.095572 5.209596 4.569583 10 H 6.270733 5.225305 5.538587 5.163701 4.133872 11 H 6.134270 5.274915 5.505493 5.337637 4.539760 12 H 3.893106 2.896949 2.968114 3.068342 2.783353 13 H 5.808220 4.411918 4.299457 3.429248 2.161553 14 H 5.756511 4.270896 3.483717 2.065663 1.091122 15 H 4.611393 3.362155 2.143895 1.091122 2.065663 16 H 2.709901 2.085172 1.092491 2.161553 3.429248 17 H 2.210850 1.089024 2.099447 2.783353 3.068342 18 H 1.099357 2.157790 3.242690 4.569583 5.209596 19 H 1.095482 2.159268 2.666948 4.133872 5.163701 20 H 1.098971 2.157203 3.240628 4.539760 5.337637 6 7 8 9 10 6 C 0.000000 7 C 1.342461 0.000000 8 C 2.516907 1.499711 0.000000 9 H 3.242690 2.157790 1.099357 0.000000 10 H 2.666948 2.159268 1.095482 1.775686 0.000000 11 H 3.240628 2.157203 1.098971 1.759121 1.775821 12 H 2.099447 1.089024 2.210850 2.581562 3.111110 13 H 1.092491 2.085172 2.709901 3.491261 2.396580 14 H 2.143895 3.362155 4.611393 5.384465 4.640118 15 H 3.483717 4.270896 5.756511 6.281872 6.131329 16 H 4.299457 4.411918 5.808220 5.990082 6.514766 17 H 2.968114 2.896949 3.893106 3.747780 4.428146 18 H 5.095572 4.469143 5.167490 4.679344 6.021534 19 H 5.538587 5.225305 6.270733 6.021534 7.096873 20 H 5.505493 5.274915 6.134270 5.708650 6.798326 11 12 13 14 15 11 H 0.000000 12 H 2.578671 0.000000 13 H 3.471308 3.054583 0.000000 14 H 5.177980 3.747779 2.393460 0.000000 15 H 6.306231 4.080902 4.208768 2.276079 0.000000 16 H 6.297328 3.721841 5.301499 4.208768 2.393460 17 H 4.757440 2.710846 3.721841 4.080902 3.747779 18 H 5.708650 3.747780 5.990082 6.281872 5.384465 19 H 6.798326 4.428146 6.514766 6.131329 4.640118 20 H 6.872913 4.757440 6.297328 6.306231 5.177980 16 17 18 19 20 16 H 0.000000 17 H 3.054583 0.000000 18 H 3.491261 2.581562 0.000000 19 H 2.396580 3.111110 1.775686 0.000000 20 H 3.471308 2.578671 1.759121 1.775821 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.249747 2.739107 -1.528135 2 6 0 0.078977 1.699157 -0.498777 3 6 0 -0.553465 1.566022 0.677868 4 6 0 -0.249747 0.628441 1.766417 5 6 0 0.249747 -0.628441 1.766417 6 6 0 0.553465 -1.566022 0.677868 7 6 0 -0.078977 -1.699157 -0.498777 8 6 0 0.249747 -2.739107 -1.528135 9 1 0 0.532046 -2.278375 -2.485537 10 1 0 1.076235 -3.381290 -1.204717 11 1 0 -0.617513 -3.380519 -1.738343 12 1 0 -0.894076 -1.018725 -0.740853 13 1 0 1.340985 -2.286533 0.910705 14 1 0 0.457892 -1.041858 2.754501 15 1 0 -0.457892 1.041858 2.754501 16 1 0 -1.340985 2.286533 0.910705 17 1 0 0.894076 1.018725 -0.740853 18 1 0 -0.532046 2.278375 -2.485537 19 1 0 -1.076235 3.381290 -1.204717 20 1 0 0.617513 3.380519 -1.738343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5172322 1.2360027 0.8674611 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3574125522 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 2.06D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000755 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=81780479. 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) = -312.020078298 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000005876 0.000001217 -0.000017512 2 6 0.000010466 -0.000002855 0.000020173 3 6 -0.000033882 0.000005884 0.000002179 4 6 -0.000026509 -0.000009267 0.000028288 5 6 0.000032343 0.000006101 -0.000022484 6 6 0.000003318 0.000010701 -0.000032586 7 6 0.000017627 -0.000012389 0.000007776 8 6 -0.000015102 0.000010165 -0.000003358 9 1 -0.000002220 -0.000005279 -0.000003547 10 1 -0.000000597 -0.000002795 0.000004832 11 1 0.000004757 -0.000000041 0.000000731 12 1 -0.000004518 0.000012706 0.000011498 13 1 0.000004672 -0.000003308 0.000009933 14 1 -0.000013821 -0.000003196 0.000007517 15 1 0.000009786 0.000005385 -0.000011532 16 1 0.000009643 -0.000004460 0.000004309 17 1 0.000004541 -0.000012719 -0.000011475 18 1 -0.000000306 0.000006649 0.000001035 19 1 0.000005611 0.000000074 0.000000157 20 1 0.000000065 -0.000002576 0.000004065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033882 RMS 0.000012175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031143 RMS 0.000010304 Search for a local minimum. Step number 11 out of a maximum of 91 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 6 7 8 9 10 11 DE= -1.72D-06 DEPred=-1.43D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 1.4270D+00 6.6543D-02 Trust test= 1.20D+00 RLast= 2.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00667 0.00672 0.01567 0.01654 Eigenvalues --- 0.02475 0.02736 0.02817 0.02819 0.02846 Eigenvalues --- 0.02847 0.02888 0.03304 0.07027 0.07039 Eigenvalues --- 0.07169 0.07172 0.14734 0.15613 0.15971 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16051 0.16172 0.20503 Eigenvalues --- 0.22000 0.22000 0.22012 0.22228 0.31330 Eigenvalues --- 0.31646 0.32126 0.32192 0.32194 0.32214 Eigenvalues --- 0.32216 0.32228 0.32741 0.33037 0.33166 Eigenvalues --- 0.33248 0.33258 0.33563 0.38602 0.45651 Eigenvalues --- 0.56146 0.56592 0.57243 0.63696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-2.76389561D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.29214 -0.28860 -0.05957 0.10059 -0.04456 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00276407 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 5.42D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83404 0.00001 0.00005 0.00001 0.00005 2.83410 R2 2.07748 0.00000 0.00003 -0.00002 0.00001 2.07750 R3 2.07016 0.00000 0.00003 -0.00002 0.00001 2.07017 R4 2.07675 0.00000 0.00003 -0.00004 -0.00001 2.07675 R5 2.53688 -0.00001 -0.00014 0.00005 -0.00009 2.53679 R6 2.05796 -0.00001 0.00004 -0.00003 0.00001 2.05797 R7 2.77490 -0.00000 0.00008 0.00002 0.00010 2.77501 R8 2.06451 0.00001 0.00004 -0.00001 0.00003 2.06454 R9 2.55585 -0.00003 -0.00029 0.00009 -0.00021 2.55564 R10 2.06192 0.00000 0.00006 -0.00003 0.00003 2.06195 R11 2.77490 -0.00000 0.00008 0.00002 0.00010 2.77501 R12 2.06192 0.00000 0.00006 -0.00003 0.00003 2.06195 R13 2.53688 -0.00001 -0.00014 0.00005 -0.00009 2.53679 R14 2.06451 0.00001 0.00004 -0.00001 0.00003 2.06454 R15 2.83404 0.00001 0.00005 0.00001 0.00005 2.83410 R16 2.05796 -0.00001 0.00004 -0.00003 0.00001 2.05797 R17 2.07748 0.00000 0.00003 -0.00002 0.00001 2.07750 R18 2.07016 0.00000 0.00003 -0.00002 0.00001 2.07017 R19 2.07675 0.00000 0.00003 -0.00004 -0.00001 2.07675 A1 1.94273 -0.00000 -0.00002 -0.00001 -0.00003 1.94269 A2 1.94898 -0.00000 -0.00001 -0.00002 -0.00003 1.94895 A3 1.94232 -0.00001 0.00000 -0.00001 -0.00001 1.94231 A4 1.88499 0.00000 -0.00002 0.00001 -0.00001 1.88498 A5 1.85529 0.00001 0.00004 0.00002 0.00006 1.85534 A6 1.88569 0.00000 0.00002 0.00001 0.00003 1.88572 A7 2.17378 -0.00001 0.00000 0.00004 0.00004 2.17382 A8 2.03169 -0.00001 0.00004 -0.00004 -0.00001 2.03168 A9 2.07770 0.00001 -0.00003 0.00001 -0.00003 2.07767 A10 2.23398 0.00003 -0.00028 0.00003 -0.00025 2.23373 A11 2.04991 -0.00001 0.00023 -0.00004 0.00018 2.05009 A12 1.99567 -0.00002 0.00005 0.00000 0.00005 1.99572 A13 2.30466 0.00001 -0.00050 -0.00001 -0.00051 2.30416 A14 1.97135 -0.00002 0.00005 0.00006 0.00011 1.97146 A15 2.00706 0.00001 0.00046 -0.00005 0.00041 2.00747 A16 2.30466 0.00001 -0.00050 -0.00001 -0.00051 2.30416 A17 2.00706 0.00001 0.00046 -0.00005 0.00041 2.00747 A18 1.97135 -0.00002 0.00005 0.00006 0.00011 1.97146 A19 2.23398 0.00003 -0.00028 0.00003 -0.00025 2.23373 A20 1.99567 -0.00002 0.00005 0.00000 0.00005 1.99572 A21 2.04991 -0.00001 0.00023 -0.00004 0.00018 2.05009 A22 2.17378 -0.00001 0.00000 0.00004 0.00004 2.17382 A23 2.07770 0.00001 -0.00003 0.00001 -0.00003 2.07767 A24 2.03169 -0.00001 0.00004 -0.00004 -0.00001 2.03168 A25 1.94273 -0.00000 -0.00002 -0.00001 -0.00003 1.94269 A26 1.94898 -0.00000 -0.00001 -0.00002 -0.00003 1.94895 A27 1.94232 -0.00001 0.00000 -0.00001 -0.00001 1.94231 A28 1.88499 0.00000 -0.00002 0.00001 -0.00001 1.88498 A29 1.85529 0.00001 0.00004 0.00002 0.00006 1.85534 A30 1.88569 0.00000 0.00002 0.00001 0.00003 1.88572 D1 -2.11105 0.00000 0.00058 0.00017 0.00075 -2.11029 D2 1.03656 0.00000 0.00044 0.00007 0.00051 1.03708 D3 -0.00281 0.00000 0.00053 0.00017 0.00070 -0.00211 D4 -3.13839 0.00000 0.00038 0.00007 0.00046 -3.13793 D5 2.10603 -0.00000 0.00055 0.00016 0.00071 2.10674 D6 -1.02955 0.00000 0.00040 0.00007 0.00047 -1.02908 D7 -3.07871 -0.00000 -0.00030 -0.00003 -0.00033 -3.07904 D8 -0.03444 -0.00001 -0.00031 -0.00019 -0.00049 -0.03493 D9 0.05672 -0.00000 -0.00015 0.00007 -0.00008 0.05664 D10 3.10099 -0.00001 -0.00016 -0.00009 -0.00025 3.10075 D11 -0.56534 -0.00001 -0.00296 -0.00011 -0.00307 -0.56841 D12 2.55901 -0.00001 -0.00273 0.00003 -0.00270 2.55631 D13 2.67103 -0.00001 -0.00296 0.00005 -0.00292 2.66812 D14 -0.48780 -0.00000 -0.00273 0.00018 -0.00254 -0.49035 D15 -0.11748 -0.00001 0.00028 0.00003 0.00031 -0.11717 D16 3.04164 -0.00001 0.00004 -0.00011 -0.00007 3.04157 D17 3.04164 -0.00001 0.00004 -0.00011 -0.00007 3.04157 D18 -0.08244 -0.00002 -0.00020 -0.00025 -0.00045 -0.08288 D19 -0.56534 -0.00001 -0.00296 -0.00011 -0.00307 -0.56841 D20 2.67103 -0.00001 -0.00296 0.00005 -0.00292 2.66812 D21 2.55901 -0.00001 -0.00273 0.00003 -0.00270 2.55631 D22 -0.48780 -0.00000 -0.00273 0.00018 -0.00254 -0.49035 D23 -3.07871 -0.00000 -0.00030 -0.00003 -0.00033 -3.07904 D24 0.05672 -0.00000 -0.00015 0.00007 -0.00008 0.05664 D25 -0.03444 -0.00001 -0.00031 -0.00019 -0.00049 -0.03493 D26 3.10099 -0.00001 -0.00016 -0.00009 -0.00025 3.10075 D27 -2.11105 0.00000 0.00058 0.00017 0.00075 -2.11029 D28 -0.00281 0.00000 0.00053 0.00017 0.00070 -0.00211 D29 2.10603 -0.00000 0.00055 0.00016 0.00071 2.10674 D30 1.03656 0.00000 0.00044 0.00007 0.00051 1.03708 D31 -3.13839 0.00000 0.00038 0.00007 0.00046 -3.13793 D32 -1.02955 0.00000 0.00040 0.00007 0.00047 -1.02908 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010525 0.001800 NO RMS Displacement 0.002763 0.001200 NO Predicted change in Energy=-1.304278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001577 -0.070417 -0.073314 2 6 0 0.025323 -0.144763 1.424340 3 6 0 1.130601 -0.007298 2.173698 4 6 0 1.256352 -0.137086 3.631006 5 6 0 0.402388 0.142336 4.641759 6 6 0 -0.913070 0.794581 4.665229 7 6 0 -1.362982 1.775927 3.867349 8 6 0 -2.699546 2.441428 4.008513 9 1 0 -3.301604 2.326130 3.095915 10 1 0 -3.271344 2.026886 4.845948 11 1 0 -2.591500 3.522742 4.172263 12 1 0 -0.727422 2.132541 3.058107 13 1 0 -1.555261 0.483638 5.492562 14 1 0 0.748078 -0.154286 5.633271 15 1 0 2.217956 -0.549832 3.940102 16 1 0 2.078922 0.137532 1.650928 17 1 0 -0.928112 -0.328891 1.917334 18 1 0 -0.666835 0.732556 -0.421551 19 1 0 0.996003 0.113085 -0.487145 20 1 0 -0.386116 -1.001700 -0.512143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499740 0.000000 3 C 2.516918 1.342414 0.000000 4 C 3.912649 2.526829 1.468470 0.000000 5 C 4.737127 3.252136 2.577598 1.352388 0.000000 6 C 4.902329 3.502329 3.320742 2.577598 1.468470 7 C 4.559741 3.403636 3.502329 3.252136 2.526829 8 C 5.499974 4.559741 4.902329 4.737127 3.912649 9 H 5.165039 4.468547 5.093114 5.208523 4.569261 10 H 6.268110 5.224124 5.536782 5.163225 4.133949 11 H 6.135423 5.277256 5.505405 5.337908 4.539928 12 H 3.896880 2.902056 2.968727 3.068351 2.783046 13 H 5.805161 4.409486 4.297643 3.428682 2.161653 14 H 5.756226 4.270547 3.483759 2.065843 1.091138 15 H 4.611256 3.361663 2.144030 1.091138 2.065843 16 H 2.710116 2.085258 1.092509 2.161653 3.428682 17 H 2.210872 1.089029 2.099391 2.783046 3.068351 18 H 1.099365 2.157796 3.242450 4.569261 5.208523 19 H 1.095489 2.159278 2.666963 4.133949 5.163225 20 H 1.098967 2.157218 3.240834 4.539928 5.337908 6 7 8 9 10 6 C 0.000000 7 C 1.342414 0.000000 8 C 2.516918 1.499740 0.000000 9 H 3.242450 2.157796 1.099365 0.000000 10 H 2.666963 2.159278 1.095489 1.775691 0.000000 11 H 3.240834 2.157218 1.098967 1.759162 1.775845 12 H 2.099391 1.089029 2.210872 2.581728 3.111122 13 H 1.092509 2.085258 2.710116 3.491190 2.396803 14 H 2.144030 3.361663 4.611256 5.384288 4.640381 15 H 3.483759 4.270547 5.756226 6.280871 6.131268 16 H 4.297643 4.409486 5.805161 5.985649 6.511770 17 H 2.968727 2.902056 3.896880 3.751220 4.429131 18 H 5.093114 4.468547 5.165039 4.674832 6.017085 19 H 5.536782 5.224124 6.268110 6.017085 7.093290 20 H 5.505405 5.277256 6.135423 5.708993 6.797501 11 12 13 14 15 11 H 0.000000 12 H 2.578525 0.000000 13 H 3.471763 3.054631 0.000000 14 H 5.177631 3.746752 2.394184 0.000000 15 H 6.306396 4.080232 4.208962 2.276801 0.000000 16 H 6.295206 3.719647 5.299549 4.208962 2.394184 17 H 4.763049 2.720347 3.719647 4.080232 3.746752 18 H 5.708993 3.751220 5.985649 6.280871 5.384288 19 H 6.797501 4.429131 6.511770 6.131268 4.640381 20 H 6.875896 4.763049 6.295206 6.306396 5.177631 16 17 18 19 20 16 H 0.000000 17 H 3.054631 0.000000 18 H 3.491190 2.581728 0.000000 19 H 2.396803 3.111122 1.775691 0.000000 20 H 3.471763 2.578525 1.759162 1.775845 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.250347 2.738568 -1.528281 2 6 0 0.079627 1.699954 -0.497933 3 6 0 -0.554927 1.564893 0.677301 4 6 0 -0.250347 0.628144 1.766401 5 6 0 0.250347 -0.628144 1.766401 6 6 0 0.554927 -1.564893 0.677301 7 6 0 -0.079627 -1.699954 -0.497933 8 6 0 0.250347 -2.738568 -1.528281 9 1 0 0.529677 -2.276610 -2.485973 10 1 0 1.079283 -3.378437 -1.206524 11 1 0 -0.615405 -3.382420 -1.737223 12 1 0 -0.897428 -1.022103 -0.738146 13 1 0 1.345141 -2.282959 0.908638 14 1 0 0.459250 -1.041655 2.754303 15 1 0 -0.459250 1.041655 2.754303 16 1 0 -1.345141 2.282959 0.908638 17 1 0 0.897428 1.022103 -0.738146 18 1 0 -0.529677 2.276610 -2.485973 19 1 0 -1.079283 3.378437 -1.206524 20 1 0 0.615405 3.382420 -1.737223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5168263 1.2361627 0.8677131 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3629259948 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000235 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. 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) = -312.020078444 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000000808 -0.000000621 -0.000004335 2 6 -0.000002775 0.000002249 0.000000239 3 6 -0.000001248 0.000000421 0.000009625 4 6 0.000007774 -0.000005207 -0.000012347 5 6 -0.000009249 0.000006007 0.000010880 6 6 0.000008340 -0.000004270 -0.000002570 7 6 -0.000000515 -0.000000464 -0.000003512 8 6 -0.000003381 0.000002894 0.000000168 9 1 0.000000900 -0.000002081 0.000000305 10 1 -0.000000282 0.000000080 0.000000272 11 1 0.000000625 -0.000000646 -0.000000302 12 1 -0.000001463 0.000004411 0.000004417 13 1 -0.000001744 0.000001745 0.000000201 14 1 0.000001470 -0.000001905 -0.000001386 15 1 -0.000000485 0.000001371 0.000002366 16 1 -0.000000437 -0.000000562 -0.000002370 17 1 0.000001934 -0.000004667 -0.000003948 18 1 0.000001142 0.000000973 0.000001727 19 1 0.000000234 -0.000000054 -0.000000320 20 1 -0.000000034 0.000000325 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012347 RMS 0.000003778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010609 RMS 0.000002740 Search for a local minimum. Step number 12 out of a maximum of 91 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 6 7 8 9 10 11 12 DE= -1.46D-07 DEPred=-1.30D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.38D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00658 0.00672 0.01567 0.01660 Eigenvalues --- 0.02552 0.02742 0.02817 0.02819 0.02846 Eigenvalues --- 0.02848 0.02883 0.03172 0.07027 0.07041 Eigenvalues --- 0.07165 0.07169 0.13721 0.15441 0.15971 Eigenvalues --- 0.15989 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16057 0.16117 0.20165 Eigenvalues --- 0.22000 0.22000 0.22012 0.22195 0.30981 Eigenvalues --- 0.31646 0.32085 0.32192 0.32194 0.32212 Eigenvalues --- 0.32214 0.32236 0.32736 0.33037 0.33167 Eigenvalues --- 0.33248 0.33255 0.33563 0.38710 0.45801 Eigenvalues --- 0.56146 0.56592 0.57220 0.62745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.14802036D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.26073 -0.23730 -0.01444 -0.00899 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102718 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83410 0.00000 0.00002 -0.00001 0.00001 2.83411 R2 2.07750 -0.00000 0.00001 -0.00001 -0.00000 2.07750 R3 2.07017 0.00000 0.00000 -0.00000 0.00000 2.07017 R4 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07674 R5 2.53679 0.00000 -0.00003 0.00002 -0.00002 2.53678 R6 2.05797 -0.00000 0.00000 0.00000 0.00000 2.05797 R7 2.77501 -0.00000 0.00004 -0.00001 0.00003 2.77503 R8 2.06454 0.00000 0.00001 -0.00000 0.00001 2.06455 R9 2.55564 0.00001 -0.00007 0.00005 -0.00002 2.55562 R10 2.06195 -0.00000 0.00001 -0.00001 0.00001 2.06196 R11 2.77501 -0.00000 0.00004 -0.00001 0.00003 2.77503 R12 2.06195 -0.00000 0.00001 -0.00001 0.00001 2.06196 R13 2.53679 0.00000 -0.00003 0.00002 -0.00002 2.53678 R14 2.06454 0.00000 0.00001 -0.00000 0.00001 2.06455 R15 2.83410 0.00000 0.00002 -0.00001 0.00001 2.83411 R16 2.05797 -0.00000 0.00000 0.00000 0.00000 2.05797 R17 2.07750 -0.00000 0.00001 -0.00001 -0.00000 2.07750 R18 2.07017 0.00000 0.00000 -0.00000 0.00000 2.07017 R19 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07674 A1 1.94269 -0.00000 -0.00001 -0.00002 -0.00003 1.94266 A2 1.94895 0.00000 -0.00001 0.00001 0.00001 1.94895 A3 1.94231 -0.00000 0.00000 0.00000 0.00001 1.94231 A4 1.88498 0.00000 -0.00001 -0.00000 -0.00001 1.88497 A5 1.85534 0.00000 0.00002 0.00000 0.00002 1.85536 A6 1.88572 0.00000 0.00001 0.00000 0.00001 1.88573 A7 2.17382 -0.00000 0.00001 0.00001 0.00002 2.17384 A8 2.03168 -0.00000 -0.00000 -0.00001 -0.00001 2.03167 A9 2.07767 0.00000 -0.00001 -0.00001 -0.00001 2.07766 A10 2.23373 0.00001 -0.00009 -0.00002 -0.00011 2.23362 A11 2.05009 -0.00001 0.00006 -0.00003 0.00003 2.05012 A12 1.99572 -0.00000 0.00002 0.00005 0.00008 1.99580 A13 2.30416 0.00000 -0.00018 -0.00000 -0.00018 2.30397 A14 1.97146 0.00000 0.00004 0.00006 0.00010 1.97156 A15 2.00747 -0.00000 0.00014 -0.00006 0.00008 2.00755 A16 2.30416 0.00000 -0.00018 -0.00000 -0.00018 2.30397 A17 2.00747 -0.00000 0.00014 -0.00006 0.00008 2.00755 A18 1.97146 0.00000 0.00004 0.00006 0.00010 1.97156 A19 2.23373 0.00001 -0.00009 -0.00002 -0.00011 2.23362 A20 1.99572 -0.00000 0.00002 0.00005 0.00008 1.99580 A21 2.05009 -0.00001 0.00006 -0.00003 0.00003 2.05012 A22 2.17382 -0.00000 0.00001 0.00001 0.00002 2.17384 A23 2.07767 0.00000 -0.00001 -0.00001 -0.00001 2.07766 A24 2.03168 -0.00000 -0.00000 -0.00001 -0.00001 2.03167 A25 1.94269 -0.00000 -0.00001 -0.00002 -0.00003 1.94266 A26 1.94895 0.00000 -0.00001 0.00001 0.00001 1.94895 A27 1.94231 -0.00000 0.00000 0.00000 0.00001 1.94231 A28 1.88498 0.00000 -0.00001 -0.00000 -0.00001 1.88497 A29 1.85534 0.00000 0.00002 0.00000 0.00002 1.85536 A30 1.88572 0.00000 0.00001 0.00000 0.00001 1.88573 D1 -2.11029 0.00000 0.00025 0.00003 0.00029 -2.11001 D2 1.03708 0.00000 0.00020 0.00004 0.00024 1.03731 D3 -0.00211 -0.00000 0.00023 0.00003 0.00026 -0.00186 D4 -3.13793 0.00000 0.00017 0.00003 0.00021 -3.13772 D5 2.10674 0.00000 0.00024 0.00004 0.00028 2.10702 D6 -1.02908 0.00000 0.00018 0.00005 0.00023 -1.02885 D7 -3.07904 -0.00000 -0.00013 0.00000 -0.00013 -3.07917 D8 -0.03493 -0.00000 -0.00016 0.00001 -0.00015 -0.03508 D9 0.05664 -0.00000 -0.00007 -0.00000 -0.00008 0.05656 D10 3.10075 -0.00000 -0.00010 0.00000 -0.00010 3.10065 D11 -0.56841 -0.00000 -0.00107 0.00001 -0.00107 -0.56948 D12 2.55631 -0.00000 -0.00101 0.00002 -0.00099 2.55532 D13 2.66812 -0.00000 -0.00105 0.00000 -0.00104 2.66707 D14 -0.49035 -0.00000 -0.00098 0.00001 -0.00097 -0.49131 D15 -0.11717 -0.00000 0.00001 0.00003 0.00004 -0.11713 D16 3.04157 -0.00000 -0.00006 0.00002 -0.00004 3.04153 D17 3.04157 -0.00000 -0.00006 0.00002 -0.00004 3.04153 D18 -0.08288 -0.00000 -0.00012 0.00001 -0.00011 -0.08300 D19 -0.56841 -0.00000 -0.00107 0.00001 -0.00107 -0.56948 D20 2.66812 -0.00000 -0.00105 0.00000 -0.00104 2.66707 D21 2.55631 -0.00000 -0.00101 0.00002 -0.00099 2.55532 D22 -0.49035 -0.00000 -0.00098 0.00001 -0.00097 -0.49131 D23 -3.07904 -0.00000 -0.00013 0.00000 -0.00013 -3.07917 D24 0.05664 -0.00000 -0.00007 -0.00000 -0.00008 0.05656 D25 -0.03493 -0.00000 -0.00016 0.00001 -0.00015 -0.03508 D26 3.10075 -0.00000 -0.00010 0.00000 -0.00010 3.10065 D27 -2.11029 0.00000 0.00025 0.00003 0.00029 -2.11001 D28 -0.00211 -0.00000 0.00023 0.00003 0.00026 -0.00186 D29 2.10674 0.00000 0.00024 0.00004 0.00028 2.10702 D30 1.03708 0.00000 0.00020 0.00004 0.00024 1.03731 D31 -3.13793 0.00000 0.00017 0.00003 0.00021 -3.13772 D32 -1.02908 0.00000 0.00018 0.00005 0.00023 -1.02885 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003896 0.001800 NO RMS Displacement 0.001027 0.001200 YES Predicted change in Energy=-1.070299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001966 -0.070684 -0.073128 2 6 0 0.025267 -0.145522 1.424501 3 6 0 1.130473 -0.006961 2.173750 4 6 0 1.256403 -0.137000 3.631033 5 6 0 0.402365 0.142235 4.641759 6 6 0 -0.913169 0.794367 4.664951 7 6 0 -1.362475 1.776441 3.867638 8 6 0 -2.699208 2.441722 4.008276 9 1 0 -3.300551 2.326991 3.095136 10 1 0 -3.271607 2.026526 4.844977 11 1 0 -2.591391 3.522929 4.172868 12 1 0 -0.726260 2.133842 3.059257 13 1 0 -1.555960 0.482652 5.491532 14 1 0 0.747930 -0.154471 5.633293 15 1 0 2.218081 -0.549635 3.940058 16 1 0 2.078580 0.139082 1.650922 17 1 0 -0.927873 -0.330953 1.917578 18 1 0 -0.668054 0.731785 -0.420937 19 1 0 0.995361 0.113937 -0.487074 20 1 0 -0.385690 -1.002177 -0.512217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499745 0.000000 3 C 2.516930 1.342406 0.000000 4 C 3.912633 2.526767 1.468483 0.000000 5 C 4.736980 3.252039 2.577493 1.352376 0.000000 6 C 4.901836 3.502081 3.320344 2.577493 1.468483 7 C 4.559879 3.404217 3.502081 3.252039 2.526767 8 C 5.499560 4.559879 4.901836 4.736980 3.912633 9 H 5.164049 4.468267 5.092176 5.208096 4.569112 10 H 6.267104 5.223679 5.536139 5.163078 4.133995 11 H 6.135769 5.278064 5.505349 5.337994 4.539992 12 H 3.898252 2.903915 2.968943 3.068322 2.782913 13 H 5.804010 4.408586 4.297014 3.428529 2.161721 14 H 5.756093 4.270393 3.483753 2.065888 1.091141 15 H 4.611254 3.361513 2.144115 1.091141 2.065888 16 H 2.710170 2.085272 1.092513 2.161721 3.428529 17 H 2.210872 1.089029 2.099377 2.782913 3.068322 18 H 1.099364 2.157778 3.242352 4.569112 5.208096 19 H 1.095489 2.159287 2.666993 4.133995 5.163078 20 H 1.098964 2.157225 3.240929 4.539992 5.337994 6 7 8 9 10 6 C 0.000000 7 C 1.342406 0.000000 8 C 2.516930 1.499745 0.000000 9 H 3.242352 2.157778 1.099364 0.000000 10 H 2.666993 2.159287 1.095489 1.775686 0.000000 11 H 3.240929 2.157225 1.098964 1.759171 1.775850 12 H 2.099377 1.089029 2.210872 2.581776 3.111126 13 H 1.092513 2.085272 2.710170 3.491117 2.396878 14 H 2.144115 3.361513 4.611254 5.384245 4.640568 15 H 3.483753 4.270393 5.756093 6.280459 6.131244 16 H 4.297014 4.408586 5.804010 5.983957 6.510678 17 H 2.968943 2.903915 3.898252 3.752453 4.429499 18 H 5.092176 4.468267 5.164049 4.673060 6.015371 19 H 5.536139 5.223679 6.267104 6.015371 7.091951 20 H 5.505349 5.278064 6.135769 5.709007 6.797137 11 12 13 14 15 11 H 0.000000 12 H 2.578450 0.000000 13 H 3.471926 3.054635 0.000000 14 H 5.177564 3.746368 2.394563 0.000000 15 H 6.306425 4.079951 4.209047 2.276959 0.000000 16 H 6.294383 3.718817 5.298888 4.209047 2.394563 17 H 4.765084 2.723838 3.718817 4.079951 3.746368 18 H 5.709007 3.752453 5.983957 6.280459 5.384245 19 H 6.797137 4.429499 6.510678 6.131244 4.640568 20 H 6.876898 4.765084 6.294383 6.306425 5.177564 16 17 18 19 20 16 H 0.000000 17 H 3.054635 0.000000 18 H 3.491117 2.581776 0.000000 19 H 2.396878 3.111126 1.775686 0.000000 20 H 3.471926 2.578450 1.759171 1.775850 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.250609 2.738336 -1.528345 2 6 0 0.079816 1.700236 -0.497617 3 6 0 -0.555520 1.564471 0.677104 4 6 0 -0.250609 0.628033 1.766396 5 6 0 0.250609 -0.628033 1.766396 6 6 0 0.555520 -1.564471 0.677104 7 6 0 -0.079816 -1.700236 -0.497617 8 6 0 0.250609 -2.738336 -1.528345 9 1 0 0.528837 -2.275896 -2.486124 10 1 0 1.080445 -3.377363 -1.207234 11 1 0 -0.614584 -3.383078 -1.736844 12 1 0 -0.898639 -1.023363 -0.737112 13 1 0 1.346743 -2.281630 0.907826 14 1 0 0.459767 -1.041513 2.754260 15 1 0 -0.459767 1.041513 2.754260 16 1 0 -1.346743 2.281630 0.907826 17 1 0 0.898639 1.023363 -0.737112 18 1 0 -0.528837 2.275896 -2.486124 19 1 0 -1.080445 3.377363 -1.207234 20 1 0 0.614584 3.383078 -1.736844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5166503 1.2362360 0.8678117 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3649494963 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000097 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. 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) = -312.020078458 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.000000161 0.000000033 -0.000000587 2 6 -0.000000210 -0.000000092 0.000000301 3 6 0.000000592 -0.000000299 0.000003206 4 6 0.000001437 -0.000001087 -0.000004225 5 6 -0.000003343 0.000002121 0.000002329 6 6 0.000002861 -0.000001575 0.000000229 7 6 0.000000333 0.000000026 -0.000000179 8 6 -0.000000547 0.000000177 0.000000203 9 1 -0.000000477 -0.000000500 -0.000000167 10 1 0.000000031 -0.000000025 -0.000000067 11 1 0.000000060 -0.000000411 -0.000000337 12 1 -0.000000490 0.000000825 0.000000636 13 1 -0.000000572 0.000000249 -0.000000218 14 1 0.000000616 -0.000000532 -0.000000700 15 1 -0.000000434 0.000000433 0.000000882 16 1 -0.000000237 0.000000189 -0.000000587 17 1 0.000000223 -0.000000680 -0.000000901 18 1 0.000000151 0.000000676 -0.000000157 19 1 -0.000000050 0.000000036 0.000000048 20 1 -0.000000106 0.000000436 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002066 RMS 0.000000602 Search for a local minimum. Step number 13 out of a maximum of 91 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 6 7 8 9 10 11 12 13 DE= -1.42D-08 DEPred=-1.07D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.05D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00638 0.00672 0.01567 0.01673 Eigenvalues --- 0.02416 0.02749 0.02817 0.02819 0.02846 Eigenvalues --- 0.02848 0.02877 0.03153 0.07027 0.07042 Eigenvalues --- 0.07162 0.07169 0.13708 0.15297 0.15971 Eigenvalues --- 0.15972 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.16107 0.19993 Eigenvalues --- 0.22000 0.22000 0.22012 0.22174 0.30921 Eigenvalues --- 0.31646 0.32107 0.32192 0.32194 0.32214 Eigenvalues --- 0.32214 0.32247 0.32740 0.33037 0.33168 Eigenvalues --- 0.33248 0.33251 0.33563 0.38629 0.46339 Eigenvalues --- 0.56146 0.56592 0.57248 0.62739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.41279340D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.06993 -0.06993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.93D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 0.00000 0.00000 0.00000 0.00000 2.83411 R2 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 R3 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 R4 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07674 R5 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R6 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R7 2.77503 -0.00000 0.00000 -0.00001 -0.00000 2.77503 R8 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R9 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R10 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 R11 2.77503 -0.00000 0.00000 -0.00001 -0.00000 2.77503 R12 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 R13 2.53678 0.00000 -0.00000 0.00000 -0.00000 2.53678 R14 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R15 2.83411 0.00000 0.00000 0.00000 0.00000 2.83411 R16 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R17 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 R18 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 R19 2.07674 -0.00000 -0.00000 -0.00000 -0.00000 2.07674 A1 1.94266 0.00000 -0.00000 0.00000 -0.00000 1.94266 A2 1.94895 0.00000 0.00000 0.00000 0.00000 1.94895 A3 1.94231 -0.00000 0.00000 -0.00000 -0.00000 1.94231 A4 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A5 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A6 1.88573 0.00000 0.00000 0.00000 0.00000 1.88573 A7 2.17384 -0.00000 0.00000 -0.00000 -0.00000 2.17384 A8 2.03167 -0.00000 -0.00000 -0.00000 -0.00000 2.03167 A9 2.07766 0.00000 -0.00000 0.00001 0.00001 2.07767 A10 2.23362 0.00000 -0.00001 0.00001 0.00000 2.23362 A11 2.05012 -0.00000 0.00000 -0.00001 -0.00000 2.05011 A12 1.99580 0.00000 0.00001 -0.00000 0.00001 1.99580 A13 2.30397 0.00000 -0.00001 0.00001 -0.00001 2.30396 A14 1.97156 0.00000 0.00001 0.00000 0.00001 1.97157 A15 2.00755 -0.00000 0.00001 -0.00001 -0.00000 2.00755 A16 2.30397 0.00000 -0.00001 0.00001 -0.00001 2.30396 A17 2.00755 -0.00000 0.00001 -0.00001 -0.00000 2.00755 A18 1.97156 0.00000 0.00001 0.00000 0.00001 1.97157 A19 2.23362 0.00000 -0.00001 0.00001 0.00000 2.23362 A20 1.99580 0.00000 0.00001 -0.00000 0.00001 1.99580 A21 2.05012 -0.00000 0.00000 -0.00001 -0.00000 2.05011 A22 2.17384 -0.00000 0.00000 -0.00000 -0.00000 2.17384 A23 2.07766 0.00000 -0.00000 0.00001 0.00001 2.07767 A24 2.03167 -0.00000 -0.00000 -0.00000 -0.00000 2.03167 A25 1.94266 0.00000 -0.00000 0.00000 -0.00000 1.94266 A26 1.94895 0.00000 0.00000 0.00000 0.00000 1.94895 A27 1.94231 -0.00000 0.00000 -0.00000 -0.00000 1.94231 A28 1.88497 -0.00000 -0.00000 -0.00000 -0.00000 1.88497 A29 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A30 1.88573 0.00000 0.00000 0.00000 0.00000 1.88573 D1 -2.11001 0.00000 0.00002 0.00005 0.00007 -2.10994 D2 1.03731 0.00000 0.00002 0.00004 0.00005 1.03736 D3 -0.00186 0.00000 0.00002 0.00005 0.00006 -0.00179 D4 -3.13772 0.00000 0.00001 0.00004 0.00005 -3.13767 D5 2.10702 0.00000 0.00002 0.00005 0.00007 2.10709 D6 -1.02885 0.00000 0.00002 0.00004 0.00005 -1.02879 D7 -3.07917 -0.00000 -0.00001 -0.00003 -0.00003 -3.07920 D8 -0.03508 -0.00000 -0.00001 -0.00001 -0.00002 -0.03510 D9 0.05656 -0.00000 -0.00001 -0.00002 -0.00002 0.05654 D10 3.10065 -0.00000 -0.00001 0.00000 -0.00001 3.10064 D11 -0.56948 -0.00000 -0.00007 0.00002 -0.00005 -0.56953 D12 2.55532 0.00000 -0.00007 0.00003 -0.00004 2.55528 D13 2.66707 -0.00000 -0.00007 0.00000 -0.00007 2.66700 D14 -0.49131 -0.00000 -0.00007 0.00001 -0.00005 -0.49137 D15 -0.11713 0.00000 0.00000 0.00001 0.00002 -0.11711 D16 3.04153 0.00000 -0.00000 0.00000 0.00000 3.04153 D17 3.04153 0.00000 -0.00000 0.00000 0.00000 3.04153 D18 -0.08300 -0.00000 -0.00001 -0.00000 -0.00001 -0.08301 D19 -0.56948 -0.00000 -0.00007 0.00002 -0.00005 -0.56953 D20 2.66707 -0.00000 -0.00007 0.00000 -0.00007 2.66700 D21 2.55532 0.00000 -0.00007 0.00003 -0.00004 2.55528 D22 -0.49131 -0.00000 -0.00007 0.00001 -0.00005 -0.49137 D23 -3.07917 -0.00000 -0.00001 -0.00003 -0.00003 -3.07920 D24 0.05656 -0.00000 -0.00001 -0.00002 -0.00002 0.05654 D25 -0.03508 -0.00000 -0.00001 -0.00001 -0.00002 -0.03510 D26 3.10065 -0.00000 -0.00001 0.00000 -0.00001 3.10064 D27 -2.11001 0.00000 0.00002 0.00005 0.00007 -2.10994 D28 -0.00186 0.00000 0.00002 0.00005 0.00006 -0.00179 D29 2.10702 0.00000 0.00002 0.00005 0.00007 2.10709 D30 1.03731 0.00000 0.00002 0.00004 0.00005 1.03736 D31 -3.13772 0.00000 0.00001 0.00004 0.00005 -3.13767 D32 -1.02885 0.00000 0.00002 0.00004 0.00005 -1.02879 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.157694D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,20) 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3424 -DE/DX = 0.0 ! ! R6 R(2,17) 1.089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4685 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0925 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3524 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0911 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4685 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3424 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4997 -DE/DX = 0.0 ! ! R16 R(7,12) 1.089 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0994 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.3063 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.6668 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.2863 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.001 -DE/DX = 0.0 ! ! A5 A(18,1,20) 106.3044 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.0443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5518 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.4062 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.0412 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9769 -DE/DX = 0.0 ! ! A11 A(2,3,16) 117.4631 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.3508 -DE/DX = 0.0 ! ! A13 A(3,4,5) 132.0078 -DE/DX = 0.0 ! ! A14 A(3,4,15) 112.962 -DE/DX = 0.0 ! ! A15 A(5,4,15) 115.0241 -DE/DX = 0.0 ! ! A16 A(4,5,6) 132.0078 -DE/DX = 0.0 ! ! A17 A(4,5,14) 115.0241 -DE/DX = 0.0 ! ! A18 A(6,5,14) 112.962 -DE/DX = 0.0 ! ! A19 A(5,6,7) 127.9769 -DE/DX = 0.0 ! ! A20 A(5,6,13) 114.3508 -DE/DX = 0.0 ! ! A21 A(7,6,13) 117.4631 -DE/DX = 0.0 ! ! A22 A(6,7,8) 124.5518 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.0412 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.4062 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.3063 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6668 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.2863 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.001 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.3044 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.0443 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -120.8945 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 59.4335 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -0.1064 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -179.7783 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 120.7233 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -58.9486 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.4232 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -2.0099 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 3.2407 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 177.6541 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -32.6287 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 146.4091 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 152.812 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) -28.1502 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -6.7109 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 174.2669 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) 174.2669 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) -4.7554 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -32.6287 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) 152.812 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) 146.4091 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) -28.1502 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -176.4232 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 3.2407 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) -2.0099 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) 177.6541 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -120.8945 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) -0.1064 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 120.7233 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.4335 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) -179.7783 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -58.9486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001966 -0.070684 -0.073128 2 6 0 0.025267 -0.145522 1.424501 3 6 0 1.130473 -0.006961 2.173750 4 6 0 1.256403 -0.137000 3.631033 5 6 0 0.402365 0.142235 4.641759 6 6 0 -0.913169 0.794367 4.664951 7 6 0 -1.362475 1.776441 3.867638 8 6 0 -2.699208 2.441722 4.008276 9 1 0 -3.300551 2.326991 3.095136 10 1 0 -3.271607 2.026526 4.844977 11 1 0 -2.591391 3.522929 4.172868 12 1 0 -0.726260 2.133842 3.059257 13 1 0 -1.555960 0.482652 5.491532 14 1 0 0.747930 -0.154471 5.633293 15 1 0 2.218081 -0.549635 3.940058 16 1 0 2.078580 0.139082 1.650922 17 1 0 -0.927873 -0.330953 1.917578 18 1 0 -0.668054 0.731785 -0.420937 19 1 0 0.995361 0.113937 -0.487074 20 1 0 -0.385690 -1.002177 -0.512217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499745 0.000000 3 C 2.516930 1.342406 0.000000 4 C 3.912633 2.526767 1.468483 0.000000 5 C 4.736980 3.252039 2.577493 1.352376 0.000000 6 C 4.901836 3.502081 3.320344 2.577493 1.468483 7 C 4.559879 3.404217 3.502081 3.252039 2.526767 8 C 5.499560 4.559879 4.901836 4.736980 3.912633 9 H 5.164049 4.468267 5.092176 5.208096 4.569112 10 H 6.267104 5.223679 5.536139 5.163078 4.133995 11 H 6.135769 5.278064 5.505349 5.337994 4.539992 12 H 3.898252 2.903915 2.968943 3.068322 2.782913 13 H 5.804010 4.408586 4.297014 3.428529 2.161721 14 H 5.756093 4.270393 3.483753 2.065888 1.091141 15 H 4.611254 3.361513 2.144115 1.091141 2.065888 16 H 2.710170 2.085272 1.092513 2.161721 3.428529 17 H 2.210872 1.089029 2.099377 2.782913 3.068322 18 H 1.099364 2.157778 3.242352 4.569112 5.208096 19 H 1.095489 2.159287 2.666993 4.133995 5.163078 20 H 1.098964 2.157225 3.240929 4.539992 5.337994 6 7 8 9 10 6 C 0.000000 7 C 1.342406 0.000000 8 C 2.516930 1.499745 0.000000 9 H 3.242352 2.157778 1.099364 0.000000 10 H 2.666993 2.159287 1.095489 1.775686 0.000000 11 H 3.240929 2.157225 1.098964 1.759171 1.775850 12 H 2.099377 1.089029 2.210872 2.581776 3.111126 13 H 1.092513 2.085272 2.710170 3.491117 2.396878 14 H 2.144115 3.361513 4.611254 5.384245 4.640568 15 H 3.483753 4.270393 5.756093 6.280459 6.131244 16 H 4.297014 4.408586 5.804010 5.983957 6.510678 17 H 2.968943 2.903915 3.898252 3.752453 4.429499 18 H 5.092176 4.468267 5.164049 4.673060 6.015371 19 H 5.536139 5.223679 6.267104 6.015371 7.091951 20 H 5.505349 5.278064 6.135769 5.709007 6.797137 11 12 13 14 15 11 H 0.000000 12 H 2.578450 0.000000 13 H 3.471926 3.054635 0.000000 14 H 5.177564 3.746368 2.394563 0.000000 15 H 6.306425 4.079951 4.209047 2.276959 0.000000 16 H 6.294383 3.718817 5.298888 4.209047 2.394563 17 H 4.765084 2.723838 3.718817 4.079951 3.746368 18 H 5.709007 3.752453 5.983957 6.280459 5.384245 19 H 6.797137 4.429499 6.510678 6.131244 4.640568 20 H 6.876898 4.765084 6.294383 6.306425 5.177564 16 17 18 19 20 16 H 0.000000 17 H 3.054635 0.000000 18 H 3.491117 2.581776 0.000000 19 H 2.396878 3.111126 1.775686 0.000000 20 H 3.471926 2.578450 1.759171 1.775850 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.250609 2.738336 -1.528345 2 6 0 0.079816 1.700236 -0.497617 3 6 0 -0.555520 1.564471 0.677104 4 6 0 -0.250609 0.628033 1.766396 5 6 0 0.250609 -0.628033 1.766396 6 6 0 0.555520 -1.564471 0.677104 7 6 0 -0.079816 -1.700236 -0.497617 8 6 0 0.250609 -2.738336 -1.528345 9 1 0 0.528837 -2.275896 -2.486124 10 1 0 1.080445 -3.377363 -1.207234 11 1 0 -0.614584 -3.383078 -1.736844 12 1 0 -0.898639 -1.023363 -0.737112 13 1 0 1.346743 -2.281630 0.907826 14 1 0 0.459767 -1.041513 2.754260 15 1 0 -0.459767 1.041513 2.754260 16 1 0 -1.346743 2.281630 0.907826 17 1 0 0.898639 1.023363 -0.737112 18 1 0 -0.528837 2.275896 -2.486124 19 1 0 -1.080445 3.377363 -1.207234 20 1 0 0.614584 3.383078 -1.736844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5166503 1.2362360 0.8678117 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18456 -10.18381 -10.18363 -10.18363 -10.18094 Alpha occ. eigenvalues -- -10.18094 -10.18082 -10.18082 -0.80958 -0.78361 Alpha occ. eigenvalues -- -0.74907 -0.69782 -0.65946 -0.59267 -0.55463 Alpha occ. eigenvalues -- -0.50752 -0.47461 -0.45114 -0.42278 -0.40905 Alpha occ. eigenvalues -- -0.40838 -0.40546 -0.38917 -0.37330 -0.35220 Alpha occ. eigenvalues -- -0.34236 -0.33102 -0.30442 -0.25969 -0.19726 Alpha virt. eigenvalues -- -0.03291 0.04628 0.09344 0.11421 0.12030 Alpha virt. eigenvalues -- 0.12087 0.13547 0.14458 0.16492 0.17062 Alpha virt. eigenvalues -- 0.17789 0.18638 0.19138 0.19663 0.21054 Alpha virt. eigenvalues -- 0.24643 0.27362 0.32254 0.35232 0.40107 Alpha virt. eigenvalues -- 0.40829 0.45609 0.48069 0.52111 0.54116 Alpha virt. eigenvalues -- 0.54854 0.55653 0.57261 0.57914 0.58845 Alpha virt. eigenvalues -- 0.59702 0.61978 0.64684 0.65896 0.67759 Alpha virt. eigenvalues -- 0.69437 0.72397 0.72641 0.73118 0.74514 Alpha virt. eigenvalues -- 0.77381 0.78175 0.84482 0.86294 0.86621 Alpha virt. eigenvalues -- 0.87449 0.87925 0.89776 0.90834 0.91428 Alpha virt. eigenvalues -- 0.91791 0.92979 0.93884 0.95373 0.96074 Alpha virt. eigenvalues -- 1.00596 1.01803 1.02441 1.09863 1.18082 Alpha virt. eigenvalues -- 1.18767 1.21856 1.30349 1.32495 1.35923 Alpha virt. eigenvalues -- 1.37185 1.40996 1.44028 1.53861 1.54554 Alpha virt. eigenvalues -- 1.61993 1.64432 1.66624 1.73284 1.77474 Alpha virt. eigenvalues -- 1.80411 1.88132 1.89198 1.91462 1.92767 Alpha virt. eigenvalues -- 1.97419 1.98434 2.01039 2.07141 2.08691 Alpha virt. eigenvalues -- 2.11289 2.17148 2.22153 2.23717 2.27071 Alpha virt. eigenvalues -- 2.29769 2.31649 2.33406 2.37646 2.41548 Alpha virt. eigenvalues -- 2.44087 2.44502 2.55122 2.60060 2.64784 Alpha virt. eigenvalues -- 2.68510 2.77327 2.87060 2.94263 2.95372 Alpha virt. eigenvalues -- 3.22996 4.09390 4.12270 4.15877 4.20045 Alpha virt. eigenvalues -- 4.31158 4.37026 4.43495 4.60269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104448 0.366703 -0.021670 0.005338 0.000147 0.000004 2 C 0.366703 4.862913 0.679779 -0.031989 -0.012436 -0.000157 3 C -0.021670 0.679779 4.859127 0.410821 -0.044234 -0.010581 4 C 0.005338 -0.031989 0.410821 4.894693 0.646902 -0.044234 5 C 0.000147 -0.012436 -0.044234 0.646902 4.894693 0.410821 6 C 0.000004 -0.000157 -0.010581 -0.044234 0.410821 4.859127 7 C -0.000003 -0.006908 -0.000157 -0.012436 -0.031989 0.679779 8 C -0.000006 -0.000003 0.000004 0.000147 0.005338 -0.021670 9 H -0.000001 0.000195 0.000017 -0.000006 -0.000133 -0.001134 10 H -0.000000 -0.000005 -0.000001 0.000004 0.000161 -0.004988 11 H 0.000000 -0.000017 -0.000003 0.000008 -0.000144 -0.001374 12 H -0.000029 0.004147 0.004049 0.002849 -0.011428 -0.042523 13 H -0.000001 -0.000113 0.000086 0.005303 -0.041874 0.354575 14 H 0.000003 0.000026 0.005984 -0.035425 0.348359 -0.050807 15 H -0.000185 0.004738 -0.050807 0.348359 -0.035425 0.005984 16 H -0.012295 -0.056707 0.354575 -0.041874 0.005303 0.000086 17 H -0.056252 0.364984 -0.042523 -0.011428 0.002849 0.004049 18 H 0.364432 -0.030942 -0.001134 -0.000133 -0.000006 0.000017 19 H 0.373096 -0.036746 -0.004988 0.000161 0.000004 -0.000001 20 H 0.366696 -0.030573 -0.001374 -0.000144 0.000008 -0.000003 7 8 9 10 11 12 1 C -0.000003 -0.000006 -0.000001 -0.000000 0.000000 -0.000029 2 C -0.006908 -0.000003 0.000195 -0.000005 -0.000017 0.004147 3 C -0.000157 0.000004 0.000017 -0.000001 -0.000003 0.004049 4 C -0.012436 0.000147 -0.000006 0.000004 0.000008 0.002849 5 C -0.031989 0.005338 -0.000133 0.000161 -0.000144 -0.011428 6 C 0.679779 -0.021670 -0.001134 -0.004988 -0.001374 -0.042523 7 C 4.862913 0.366703 -0.030942 -0.036746 -0.030573 0.364984 8 C 0.366703 5.104448 0.364432 0.373096 0.366696 -0.056252 9 H -0.030942 0.364432 0.580713 -0.028917 -0.038101 -0.000082 10 H -0.036746 0.373096 -0.028917 0.560219 -0.027763 0.004432 11 H -0.030573 0.366696 -0.038101 -0.027763 0.575492 -0.001008 12 H 0.364984 -0.056252 -0.000082 0.004432 -0.001008 0.587801 13 H -0.056707 -0.012295 0.000110 0.007844 0.000213 0.006646 14 H 0.004738 -0.000185 -0.000001 -0.000004 0.000010 0.000059 15 H 0.000026 0.000003 -0.000000 -0.000000 -0.000000 -0.000028 16 H -0.000113 -0.000001 0.000000 0.000000 -0.000000 0.000009 17 H 0.004147 -0.000029 -0.000053 -0.000005 0.000011 -0.001003 18 H 0.000195 -0.000001 -0.000016 0.000000 0.000001 -0.000053 19 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 20 H -0.000017 0.000000 0.000001 -0.000000 -0.000000 0.000011 13 14 15 16 17 18 1 C -0.000001 0.000003 -0.000185 -0.012295 -0.056252 0.364432 2 C -0.000113 0.000026 0.004738 -0.056707 0.364984 -0.030942 3 C 0.000086 0.005984 -0.050807 0.354575 -0.042523 -0.001134 4 C 0.005303 -0.035425 0.348359 -0.041874 -0.011428 -0.000133 5 C -0.041874 0.348359 -0.035425 0.005303 0.002849 -0.000006 6 C 0.354575 -0.050807 0.005984 0.000086 0.004049 0.000017 7 C -0.056707 0.004738 0.000026 -0.000113 0.004147 0.000195 8 C -0.012295 -0.000185 0.000003 -0.000001 -0.000029 -0.000001 9 H 0.000110 -0.000001 -0.000000 0.000000 -0.000053 -0.000016 10 H 0.007844 -0.000004 -0.000000 0.000000 -0.000005 0.000000 11 H 0.000213 0.000010 -0.000000 -0.000000 0.000011 0.000001 12 H 0.006646 0.000059 -0.000028 0.000009 -0.001003 -0.000053 13 H 0.624246 -0.004689 -0.000202 0.000001 0.000009 0.000000 14 H -0.004689 0.619771 -0.011400 -0.000202 -0.000028 -0.000000 15 H -0.000202 -0.011400 0.619771 -0.004689 0.000059 -0.000001 16 H 0.000001 -0.000202 -0.004689 0.624246 0.006646 0.000110 17 H 0.000009 -0.000028 0.000059 0.006646 0.587801 -0.000082 18 H 0.000000 -0.000000 -0.000001 0.000110 -0.000082 0.580713 19 H 0.000000 -0.000000 -0.000004 0.007844 0.004432 -0.028917 20 H -0.000000 -0.000000 0.000010 0.000213 -0.001008 -0.038101 19 20 1 C 0.373096 0.366696 2 C -0.036746 -0.030573 3 C -0.004988 -0.001374 4 C 0.000161 -0.000144 5 C 0.000004 0.000008 6 C -0.000001 -0.000003 7 C -0.000005 -0.000017 8 C -0.000000 0.000000 9 H 0.000000 0.000001 10 H -0.000000 -0.000000 11 H -0.000000 -0.000000 12 H -0.000005 0.000011 13 H 0.000000 -0.000000 14 H -0.000000 -0.000000 15 H -0.000004 0.000010 16 H 0.007844 0.000213 17 H 0.004432 -0.001008 18 H -0.028917 -0.038101 19 H 0.560219 -0.027763 20 H -0.027763 0.575492 Mulliken charges: 1 1 C -0.490424 2 C -0.076889 3 C -0.136971 4 C -0.136916 5 C -0.136916 6 C -0.136971 7 C -0.076889 8 C -0.490424 9 H 0.153916 10 H 0.152672 11 H 0.156552 12 H 0.137422 13 H 0.116847 14 H 0.123791 15 H 0.123791 16 H 0.116847 17 H 0.137422 18 H 0.153916 19 H 0.152672 20 H 0.156552 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027284 2 C 0.060533 3 C -0.020125 4 C -0.013125 5 C -0.013125 6 C -0.020125 7 C 0.060533 8 C -0.027284 Electronic spatial extent (au): = 1383.8134 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6509 Tot= 0.6509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4657 YY= -47.6426 ZZ= -47.0913 XY= -2.1179 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0658 YY= 0.7573 ZZ= 1.3086 XY= -2.1179 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6486 XYY= -0.0000 XXY= -0.0000 XXZ= -1.8705 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0644 XYZ= -4.7252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.8607 YYYY= -1170.9193 ZZZZ= -580.6914 XXXY= 71.0749 XXXZ= 0.0000 YYYX= 59.9006 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -207.0129 XXZZ= -123.8892 YYZZ= -293.1903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.4342 N-N= 3.323649494963D+02 E-N=-1.385912908015D+03 KE= 3.088398701156D+02 Symmetry A KE= 1.545197396042D+02 Symmetry B KE= 1.543201305114D+02 B after Tr= 0.032134 0.058896 -0.012710 Rot= 0.999977 -0.004453 0.002417 -0.004431 Ang= -0.77 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 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,8,A10,9,D9,0 H,6,B12,5,A11,4,D10,0 H,5,B13,4,A12,3,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.49974484 B2=1.34240561 B3=1.46848337 B4=1.35237554 B5=1.46848337 B6=1.34240561 B7=1.49974484 B8=1.09936377 B9=1.09548926 B10=1.09896437 B11=1.08902947 B12=1.09251279 B13=1.09114108 B14=1.09114108 B15=1.09251279 B16=1.08902947 B17=1.09936377 B18=1.09548926 B19=1.09896437 A1=124.55177414 A2=127.97693149 A3=132.00777568 A4=132.00777568 A5=127.97693149 A6=124.55177414 A7=111.30628671 A8=111.66684846 A9=111.28628633 A10=116.40622553 A11=114.35081129 A12=115.02412666 A13=115.02412666 A14=114.35081129 A15=116.40622553 A16=111.30628671 A17=111.66684846 A18=111.28628633 D1=-176.42319971 D2=-32.62868747 D3=-6.71090213 D4=-32.62868747 D5=-176.42319971 D6=-120.89450353 D7=-0.10635592 D8=120.72333014 D9=59.43354313 D10=152.81201915 D11=174.26685915 D12=174.26685915 D13=152.81201915 D14=-179.67195334 D15=-120.89450353 D16=-0.10635592 D17=120.72333014 1\1\GINC-COMPUTE-2-47\FOpt\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\09-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12\\0,1\C,-0.00 1965891,-0.0706836359,-0.0731281923\C,0.0252672158,-0.1455223376,1.424 5006368\C,1.1304730088,-0.0069614567,2.1737495078\C,1.2564028087,-0.13 69997224,3.6310329836\C,0.4023647827,0.1422345986,4.6417588875\C,-0.91 31688108,0.7943671724,4.6649507972\C,-1.3624745213,1.77644137,3.867638 1344\C,-2.6992082986,2.4417221383,4.0082755796\H,-3.3005508155,2.32699 06208,3.0951356374\H,-3.2716068262,2.0265256522,4.8449765574\H,-2.5913 910663,3.5229285564,4.1728684764\H,-0.7262596268,2.1338423545,3.059256 8315\H,-1.5559601525,0.4826521696,5.4915324542\H,0.7479304627,-0.15447 06487,5.6332926604\H,2.2180810003,-0.5496347478,3.9400576709\H,2.07858 00172,0.1390823176,1.6509220944\H,-0.9278728441,-0.3309525154,1.917577 57\H,-0.6680543699,0.7317847819,-0.4209374425\H,0.995360909,0.11393709 99,-0.487074035\H,-0.385690376,-1.0021765001,-0.5122173169\\Version=ES 64L-G16RevB.01\State=1-A\HF=-312.0200785\RMSD=4.614e-09\RMSF=1.096e-06 \Dipole=-0.1694472,0.0919459,-0.1685806\Quadrupole=0.8009883,-1.906063 5,1.1050752,-1.060048,-0.405389,-0.5047127\PG=C02 [X(C8H12)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 12 minutes 27.3 seconds. Elapsed time: 0 days 0 hours 12 minutes 26.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:52:14 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-5066/610485/Gau-11969.chk" ----- C8H12 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.001965891,-0.0706836359,-0.0731281923 C,0,0.0252672158,-0.1455223376,1.4245006368 C,0,1.1304730088,-0.0069614567,2.1737495078 C,0,1.2564028087,-0.1369997224,3.6310329836 C,0,0.4023647827,0.1422345986,4.6417588875 C,0,-0.9131688108,0.7943671724,4.6649507972 C,0,-1.3624745213,1.77644137,3.8676381344 C,0,-2.6992082986,2.4417221383,4.0082755796 H,0,-3.3005508155,2.3269906208,3.0951356374 H,0,-3.2716068262,2.0265256522,4.8449765574 H,0,-2.5913910663,3.5229285564,4.1728684764 H,0,-0.7262596268,2.1338423545,3.0592568315 H,0,-1.5559601525,0.4826521696,5.4915324542 H,0,0.7479304627,-0.1544706487,5.6332926604 H,0,2.2180810003,-0.5496347478,3.9400576709 H,0,2.0785800172,0.1390823176,1.6509220944 H,0,-0.9278728441,-0.3309525154,1.91757757 H,0,-0.6680543699,0.7317847819,-0.4209374425 H,0,0.995360909,0.1139370999,-0.487074035 H,0,-0.385690376,-1.0021765001,-0.5122173169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0994 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.099 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3424 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.089 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4685 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3524 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0911 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4685 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3424 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4997 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.089 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.3063 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.6668 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.2863 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 108.001 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 106.3044 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.0443 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.5518 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 116.4062 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 119.0412 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.9769 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 117.4631 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 114.3508 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 132.0078 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 112.962 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 115.0241 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 132.0078 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 115.0241 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 112.962 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 127.9769 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 114.3508 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 117.4631 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 124.5518 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 119.0412 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 116.4062 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.3063 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 111.6668 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 111.2863 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.001 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 106.3044 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 108.0443 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -120.8945 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 59.4335 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -0.1064 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -179.7783 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 120.7233 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -58.9486 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -176.4232 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -2.0099 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 3.2407 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 177.6541 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -32.6287 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 146.4091 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 152.812 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,15) -28.1502 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -6.7109 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 174.2669 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,6) 174.2669 calculate D2E/DX2 analytically ! ! D18 D(15,4,5,14) -4.7554 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -32.6287 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,13) 152.812 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,7) 146.4091 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,13) -28.1502 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) -176.4232 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) 3.2407 calculate D2E/DX2 analytically ! ! D25 D(13,6,7,8) -2.0099 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,12) 177.6541 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -120.8945 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,10) -0.1064 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) 120.7233 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,9) 59.4335 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,10) -179.7783 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,11) -58.9486 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.001966 -0.070684 -0.073128 2 6 0 0.025267 -0.145522 1.424501 3 6 0 1.130473 -0.006961 2.173750 4 6 0 1.256403 -0.137000 3.631033 5 6 0 0.402365 0.142235 4.641759 6 6 0 -0.913169 0.794367 4.664951 7 6 0 -1.362475 1.776441 3.867638 8 6 0 -2.699208 2.441722 4.008276 9 1 0 -3.300551 2.326991 3.095136 10 1 0 -3.271607 2.026526 4.844977 11 1 0 -2.591391 3.522929 4.172868 12 1 0 -0.726260 2.133842 3.059257 13 1 0 -1.555960 0.482652 5.491532 14 1 0 0.747930 -0.154471 5.633293 15 1 0 2.218081 -0.549635 3.940058 16 1 0 2.078580 0.139082 1.650922 17 1 0 -0.927873 -0.330953 1.917578 18 1 0 -0.668054 0.731785 -0.420937 19 1 0 0.995361 0.113937 -0.487074 20 1 0 -0.385690 -1.002177 -0.512217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499745 0.000000 3 C 2.516930 1.342406 0.000000 4 C 3.912633 2.526767 1.468483 0.000000 5 C 4.736980 3.252039 2.577493 1.352376 0.000000 6 C 4.901836 3.502081 3.320344 2.577493 1.468483 7 C 4.559879 3.404217 3.502081 3.252039 2.526767 8 C 5.499560 4.559879 4.901836 4.736980 3.912633 9 H 5.164049 4.468267 5.092176 5.208096 4.569112 10 H 6.267104 5.223679 5.536139 5.163078 4.133995 11 H 6.135769 5.278064 5.505349 5.337994 4.539992 12 H 3.898252 2.903915 2.968943 3.068322 2.782913 13 H 5.804010 4.408586 4.297014 3.428529 2.161721 14 H 5.756093 4.270393 3.483753 2.065888 1.091141 15 H 4.611254 3.361513 2.144115 1.091141 2.065888 16 H 2.710170 2.085272 1.092513 2.161721 3.428529 17 H 2.210872 1.089029 2.099377 2.782913 3.068322 18 H 1.099364 2.157778 3.242352 4.569112 5.208096 19 H 1.095489 2.159287 2.666993 4.133995 5.163078 20 H 1.098964 2.157225 3.240929 4.539992 5.337994 6 7 8 9 10 6 C 0.000000 7 C 1.342406 0.000000 8 C 2.516930 1.499745 0.000000 9 H 3.242352 2.157778 1.099364 0.000000 10 H 2.666993 2.159287 1.095489 1.775686 0.000000 11 H 3.240929 2.157225 1.098964 1.759171 1.775850 12 H 2.099377 1.089029 2.210872 2.581776 3.111126 13 H 1.092513 2.085272 2.710170 3.491117 2.396878 14 H 2.144115 3.361513 4.611254 5.384245 4.640568 15 H 3.483753 4.270393 5.756093 6.280459 6.131244 16 H 4.297014 4.408586 5.804010 5.983957 6.510678 17 H 2.968943 2.903915 3.898252 3.752453 4.429499 18 H 5.092176 4.468267 5.164049 4.673060 6.015371 19 H 5.536139 5.223679 6.267104 6.015371 7.091951 20 H 5.505349 5.278064 6.135769 5.709007 6.797137 11 12 13 14 15 11 H 0.000000 12 H 2.578450 0.000000 13 H 3.471926 3.054635 0.000000 14 H 5.177564 3.746368 2.394563 0.000000 15 H 6.306425 4.079951 4.209047 2.276959 0.000000 16 H 6.294383 3.718817 5.298888 4.209047 2.394563 17 H 4.765084 2.723838 3.718817 4.079951 3.746368 18 H 5.709007 3.752453 5.983957 6.280459 5.384245 19 H 6.797137 4.429499 6.510678 6.131244 4.640568 20 H 6.876898 4.765084 6.294383 6.306425 5.177564 16 17 18 19 20 16 H 0.000000 17 H 3.054635 0.000000 18 H 3.491117 2.581776 0.000000 19 H 2.396878 3.111126 1.775686 0.000000 20 H 3.471926 2.578450 1.759171 1.775850 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 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 -0.250609 2.738336 -1.528345 2 6 0 0.079816 1.700236 -0.497617 3 6 0 -0.555520 1.564471 0.677104 4 6 0 -0.250609 0.628033 1.766396 5 6 0 0.250609 -0.628033 1.766396 6 6 0 0.555520 -1.564471 0.677104 7 6 0 -0.079816 -1.700236 -0.497617 8 6 0 0.250609 -2.738336 -1.528345 9 1 0 0.528837 -2.275896 -2.486124 10 1 0 1.080445 -3.377363 -1.207234 11 1 0 -0.614584 -3.383078 -1.736844 12 1 0 -0.898639 -1.023363 -0.737112 13 1 0 1.346743 -2.281630 0.907826 14 1 0 0.459767 -1.041513 2.754260 15 1 0 -0.459767 1.041513 2.754260 16 1 0 -1.346743 2.281630 0.907826 17 1 0 0.898639 1.023363 -0.737112 18 1 0 -0.528837 2.275896 -2.486124 19 1 0 -1.080445 3.377363 -1.207234 20 1 0 0.614584 3.383078 -1.736844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5166503 1.2362360 0.8678117 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3649494963 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610485/Gau-11969.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) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. 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) = -312.020078458 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=81788734. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.04D-14 3.03D-09 XBig12= 1.22D+02 9.18D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.04D-14 3.03D-09 XBig12= 2.44D+01 1.06D+00. 33 vectors produced by pass 2 Test12= 1.04D-14 3.03D-09 XBig12= 4.96D-01 9.24D-02. 33 vectors produced by pass 3 Test12= 1.04D-14 3.03D-09 XBig12= 3.34D-03 6.61D-03. 33 vectors produced by pass 4 Test12= 1.04D-14 3.03D-09 XBig12= 1.38D-05 4.56D-04. 30 vectors produced by pass 5 Test12= 1.04D-14 3.03D-09 XBig12= 2.09D-08 1.88D-05. 5 vectors produced by pass 6 Test12= 1.04D-14 3.03D-09 XBig12= 1.81D-11 4.79D-07. 3 vectors produced by pass 7 Test12= 1.04D-14 3.03D-09 XBig12= 1.86D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 203 with 33 vectors. Isotropic polarizability for W= 0.000000 89.95 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) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18456 -10.18381 -10.18363 -10.18363 -10.18094 Alpha occ. eigenvalues -- -10.18094 -10.18082 -10.18082 -0.80958 -0.78361 Alpha occ. eigenvalues -- -0.74907 -0.69782 -0.65946 -0.59267 -0.55463 Alpha occ. eigenvalues -- -0.50752 -0.47461 -0.45114 -0.42278 -0.40905 Alpha occ. eigenvalues -- -0.40838 -0.40546 -0.38917 -0.37330 -0.35220 Alpha occ. eigenvalues -- -0.34236 -0.33102 -0.30442 -0.25969 -0.19726 Alpha virt. eigenvalues -- -0.03291 0.04628 0.09344 0.11421 0.12030 Alpha virt. eigenvalues -- 0.12087 0.13547 0.14458 0.16492 0.17062 Alpha virt. eigenvalues -- 0.17789 0.18638 0.19138 0.19663 0.21054 Alpha virt. eigenvalues -- 0.24643 0.27362 0.32254 0.35232 0.40107 Alpha virt. eigenvalues -- 0.40829 0.45609 0.48069 0.52111 0.54116 Alpha virt. eigenvalues -- 0.54854 0.55653 0.57261 0.57914 0.58845 Alpha virt. eigenvalues -- 0.59703 0.61978 0.64684 0.65896 0.67759 Alpha virt. eigenvalues -- 0.69437 0.72397 0.72641 0.73118 0.74514 Alpha virt. eigenvalues -- 0.77381 0.78175 0.84482 0.86294 0.86621 Alpha virt. eigenvalues -- 0.87449 0.87925 0.89777 0.90834 0.91428 Alpha virt. eigenvalues -- 0.91791 0.92979 0.93884 0.95373 0.96074 Alpha virt. eigenvalues -- 1.00596 1.01803 1.02441 1.09863 1.18082 Alpha virt. eigenvalues -- 1.18767 1.21856 1.30349 1.32495 1.35923 Alpha virt. eigenvalues -- 1.37185 1.40996 1.44028 1.53861 1.54554 Alpha virt. eigenvalues -- 1.61993 1.64432 1.66624 1.73284 1.77474 Alpha virt. eigenvalues -- 1.80411 1.88132 1.89198 1.91462 1.92767 Alpha virt. eigenvalues -- 1.97419 1.98434 2.01039 2.07141 2.08691 Alpha virt. eigenvalues -- 2.11289 2.17148 2.22153 2.23717 2.27071 Alpha virt. eigenvalues -- 2.29769 2.31649 2.33406 2.37646 2.41548 Alpha virt. eigenvalues -- 2.44087 2.44502 2.55122 2.60060 2.64784 Alpha virt. eigenvalues -- 2.68510 2.77327 2.87060 2.94263 2.95372 Alpha virt. eigenvalues -- 3.22996 4.09390 4.12270 4.15877 4.20045 Alpha virt. eigenvalues -- 4.31158 4.37026 4.43495 4.60269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104448 0.366703 -0.021670 0.005338 0.000147 0.000004 2 C 0.366703 4.862913 0.679779 -0.031989 -0.012436 -0.000157 3 C -0.021670 0.679779 4.859127 0.410821 -0.044234 -0.010581 4 C 0.005338 -0.031989 0.410821 4.894693 0.646902 -0.044234 5 C 0.000147 -0.012436 -0.044234 0.646902 4.894693 0.410821 6 C 0.000004 -0.000157 -0.010581 -0.044234 0.410821 4.859127 7 C -0.000003 -0.006908 -0.000157 -0.012436 -0.031989 0.679779 8 C -0.000006 -0.000003 0.000004 0.000147 0.005338 -0.021670 9 H -0.000001 0.000195 0.000017 -0.000006 -0.000133 -0.001134 10 H -0.000000 -0.000005 -0.000001 0.000004 0.000161 -0.004988 11 H 0.000000 -0.000017 -0.000003 0.000008 -0.000144 -0.001374 12 H -0.000029 0.004147 0.004049 0.002849 -0.011428 -0.042523 13 H -0.000001 -0.000113 0.000086 0.005303 -0.041874 0.354575 14 H 0.000003 0.000026 0.005984 -0.035425 0.348359 -0.050807 15 H -0.000185 0.004738 -0.050807 0.348359 -0.035425 0.005984 16 H -0.012295 -0.056707 0.354575 -0.041874 0.005303 0.000086 17 H -0.056252 0.364984 -0.042523 -0.011428 0.002849 0.004049 18 H 0.364432 -0.030942 -0.001134 -0.000133 -0.000006 0.000017 19 H 0.373096 -0.036746 -0.004988 0.000161 0.000004 -0.000001 20 H 0.366696 -0.030573 -0.001374 -0.000144 0.000008 -0.000003 7 8 9 10 11 12 1 C -0.000003 -0.000006 -0.000001 -0.000000 0.000000 -0.000029 2 C -0.006908 -0.000003 0.000195 -0.000005 -0.000017 0.004147 3 C -0.000157 0.000004 0.000017 -0.000001 -0.000003 0.004049 4 C -0.012436 0.000147 -0.000006 0.000004 0.000008 0.002849 5 C -0.031989 0.005338 -0.000133 0.000161 -0.000144 -0.011428 6 C 0.679779 -0.021670 -0.001134 -0.004988 -0.001374 -0.042523 7 C 4.862913 0.366703 -0.030942 -0.036746 -0.030573 0.364984 8 C 0.366703 5.104448 0.364432 0.373096 0.366696 -0.056252 9 H -0.030942 0.364432 0.580713 -0.028917 -0.038101 -0.000082 10 H -0.036746 0.373096 -0.028917 0.560219 -0.027763 0.004432 11 H -0.030573 0.366696 -0.038101 -0.027763 0.575492 -0.001008 12 H 0.364984 -0.056252 -0.000082 0.004432 -0.001008 0.587801 13 H -0.056707 -0.012295 0.000110 0.007844 0.000213 0.006646 14 H 0.004738 -0.000185 -0.000001 -0.000004 0.000010 0.000059 15 H 0.000026 0.000003 -0.000000 -0.000000 -0.000000 -0.000028 16 H -0.000113 -0.000001 0.000000 0.000000 -0.000000 0.000009 17 H 0.004147 -0.000029 -0.000053 -0.000005 0.000011 -0.001003 18 H 0.000195 -0.000001 -0.000016 0.000000 0.000001 -0.000053 19 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 20 H -0.000017 0.000000 0.000001 -0.000000 -0.000000 0.000011 13 14 15 16 17 18 1 C -0.000001 0.000003 -0.000185 -0.012295 -0.056252 0.364432 2 C -0.000113 0.000026 0.004738 -0.056707 0.364984 -0.030942 3 C 0.000086 0.005984 -0.050807 0.354575 -0.042523 -0.001134 4 C 0.005303 -0.035425 0.348359 -0.041874 -0.011428 -0.000133 5 C -0.041874 0.348359 -0.035425 0.005303 0.002849 -0.000006 6 C 0.354575 -0.050807 0.005984 0.000086 0.004049 0.000017 7 C -0.056707 0.004738 0.000026 -0.000113 0.004147 0.000195 8 C -0.012295 -0.000185 0.000003 -0.000001 -0.000029 -0.000001 9 H 0.000110 -0.000001 -0.000000 0.000000 -0.000053 -0.000016 10 H 0.007844 -0.000004 -0.000000 0.000000 -0.000005 0.000000 11 H 0.000213 0.000010 -0.000000 -0.000000 0.000011 0.000001 12 H 0.006646 0.000059 -0.000028 0.000009 -0.001003 -0.000053 13 H 0.624246 -0.004689 -0.000202 0.000001 0.000009 0.000000 14 H -0.004689 0.619771 -0.011400 -0.000202 -0.000028 -0.000000 15 H -0.000202 -0.011400 0.619771 -0.004689 0.000059 -0.000001 16 H 0.000001 -0.000202 -0.004689 0.624246 0.006646 0.000110 17 H 0.000009 -0.000028 0.000059 0.006646 0.587801 -0.000082 18 H 0.000000 -0.000000 -0.000001 0.000110 -0.000082 0.580713 19 H 0.000000 -0.000000 -0.000004 0.007844 0.004432 -0.028917 20 H -0.000000 -0.000000 0.000010 0.000213 -0.001008 -0.038101 19 20 1 C 0.373096 0.366696 2 C -0.036746 -0.030573 3 C -0.004988 -0.001374 4 C 0.000161 -0.000144 5 C 0.000004 0.000008 6 C -0.000001 -0.000003 7 C -0.000005 -0.000017 8 C -0.000000 0.000000 9 H 0.000000 0.000001 10 H -0.000000 -0.000000 11 H -0.000000 -0.000000 12 H -0.000005 0.000011 13 H 0.000000 -0.000000 14 H -0.000000 -0.000000 15 H -0.000004 0.000010 16 H 0.007844 0.000213 17 H 0.004432 -0.001008 18 H -0.028917 -0.038101 19 H 0.560219 -0.027763 20 H -0.027763 0.575492 Mulliken charges: 1 1 C -0.490424 2 C -0.076889 3 C -0.136971 4 C -0.136916 5 C -0.136916 6 C -0.136971 7 C -0.076889 8 C -0.490424 9 H 0.153916 10 H 0.152672 11 H 0.156552 12 H 0.137422 13 H 0.116847 14 H 0.123791 15 H 0.123791 16 H 0.116847 17 H 0.137422 18 H 0.153916 19 H 0.152672 20 H 0.156552 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027284 2 C 0.060533 3 C -0.020124 4 C -0.013125 5 C -0.013125 6 C -0.020124 7 C 0.060533 8 C -0.027284 APT charges: 1 1 C 0.095101 2 C 0.025192 3 C -0.001387 4 C 0.019999 5 C 0.019999 6 C -0.001387 7 C 0.025192 8 C 0.095101 9 H -0.043238 10 H -0.021968 11 H -0.041414 12 H 0.008425 13 H -0.015556 14 H -0.025153 15 H -0.025153 16 H -0.015556 17 H 0.008425 18 H -0.043238 19 H -0.021968 20 H -0.041414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011519 2 C 0.033617 3 C -0.016944 4 C -0.005155 5 C -0.005155 6 C -0.016944 7 C 0.033617 8 C -0.011519 Electronic spatial extent (au): = 1383.8134 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6509 Tot= 0.6509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4657 YY= -47.6426 ZZ= -47.0914 XY= -2.1179 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0658 YY= 0.7573 ZZ= 1.3086 XY= -2.1179 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 2.6486 XYY= 0.0000 XXY= -0.0000 XXZ= -1.8705 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0644 XYZ= -4.7252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.8607 YYYY= -1170.9194 ZZZZ= -580.6914 XXXY= 71.0749 XXXZ= 0.0000 YYYX= 59.9006 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -207.0129 XXZZ= -123.8892 YYZZ= -293.1903 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 20.4342 N-N= 3.323649494963D+02 E-N=-1.385912904723D+03 KE= 3.088398690833D+02 Symmetry A KE= 1.545197390848D+02 Symmetry B KE= 1.543201299985D+02 Exact polarizability: 58.031 -13.179 109.045 -0.000 0.000 102.764 Approx polarizability: 88.782 -18.878 146.417 -0.000 -0.000 158.140 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 --- -2.2416 -0.0004 0.0004 0.0007 3.2526 6.4637 Low frequencies --- 49.6439 76.3153 90.5302 Diagonal vibrational polarizability: 3.5749027 8.1013762 2.5606467 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 B A Frequencies -- 49.6433 76.3121 90.5302 Red. masses -- 1.6895 1.4520 3.1327 Frc consts -- 0.0025 0.0050 0.0151 IR Inten -- 0.0596 0.6851 0.1082 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.02 -0.04 -0.02 -0.01 0.02 0.24 0.10 2 6 0.09 0.03 0.06 0.06 0.07 0.05 -0.00 0.13 -0.00 3 6 -0.07 -0.07 -0.04 -0.05 -0.05 -0.03 -0.05 0.01 -0.04 4 6 -0.04 -0.02 0.00 0.04 0.01 -0.00 -0.03 -0.01 -0.07 5 6 0.04 0.02 0.00 0.04 0.01 0.00 0.03 0.01 -0.07 6 6 0.07 0.07 -0.04 -0.05 -0.05 0.03 0.05 -0.01 -0.04 7 6 -0.09 -0.03 0.06 0.06 0.07 -0.05 0.00 -0.13 -0.00 8 6 -0.05 0.06 -0.02 -0.04 -0.02 0.01 -0.02 -0.24 0.10 9 1 -0.28 0.14 -0.05 0.20 -0.10 0.04 -0.13 -0.36 0.01 10 1 0.12 0.20 -0.17 -0.23 -0.21 0.14 0.04 -0.16 0.11 11 1 0.04 -0.10 0.09 -0.16 0.18 -0.09 -0.00 -0.32 0.26 12 1 -0.24 -0.18 0.20 0.23 0.23 -0.16 -0.03 -0.18 -0.03 13 1 0.24 0.21 -0.15 -0.22 -0.21 0.11 0.08 0.03 -0.02 14 1 0.07 0.01 -0.01 0.10 0.04 0.00 0.05 0.03 -0.07 15 1 -0.07 -0.01 -0.01 0.10 0.04 -0.00 -0.05 -0.03 -0.07 16 1 -0.24 -0.21 -0.15 -0.22 -0.21 -0.11 -0.08 -0.03 -0.02 17 1 0.24 0.18 0.20 0.23 0.23 0.16 0.03 0.18 -0.03 18 1 0.28 -0.14 -0.05 0.20 -0.10 -0.04 0.13 0.36 0.01 19 1 -0.12 -0.20 -0.17 -0.23 -0.21 -0.14 -0.04 0.16 0.11 20 1 -0.04 0.10 0.09 -0.16 0.18 0.09 0.00 0.32 0.26 4 5 6 B A A Frequencies -- 166.6719 176.1202 209.3695 Red. masses -- 3.0827 3.0205 1.1929 Frc consts -- 0.0505 0.0552 0.0308 IR Inten -- 0.6679 0.0086 0.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.15 -0.01 -0.14 0.01 -0.02 -0.00 0.01 -0.00 2 6 0.02 0.03 0.16 0.13 0.12 0.01 0.04 0.06 0.03 3 6 -0.02 0.11 0.14 0.15 0.06 0.01 -0.03 -0.01 -0.01 4 6 -0.02 0.05 0.08 0.12 0.05 0.01 -0.02 -0.01 -0.01 5 6 -0.02 0.05 -0.08 -0.12 -0.05 0.01 0.02 0.01 -0.01 6 6 -0.02 0.11 -0.14 -0.15 -0.06 0.01 0.03 0.01 -0.01 7 6 0.02 0.03 -0.16 -0.13 -0.12 0.01 -0.04 -0.06 0.03 8 6 0.02 -0.15 0.01 0.14 -0.01 -0.02 0.00 -0.01 -0.00 9 1 -0.10 -0.34 -0.11 0.10 0.11 0.02 0.37 0.06 0.13 10 1 0.09 -0.02 0.09 0.27 0.17 -0.01 -0.22 -0.22 0.14 11 1 0.05 -0.27 0.24 0.30 -0.20 -0.11 -0.08 0.22 -0.33 12 1 0.02 0.00 -0.26 -0.21 -0.23 -0.01 -0.10 -0.11 0.08 13 1 -0.03 0.10 -0.12 -0.07 0.02 -0.01 0.10 0.08 -0.05 14 1 0.00 -0.05 -0.13 -0.19 -0.08 0.02 0.04 0.02 -0.01 15 1 0.00 -0.05 0.13 0.19 0.08 0.02 -0.04 -0.02 -0.01 16 1 -0.03 0.10 0.12 0.07 -0.02 -0.01 -0.10 -0.08 -0.05 17 1 0.02 0.00 0.26 0.21 0.23 -0.01 0.10 0.11 0.08 18 1 -0.10 -0.34 0.11 -0.10 -0.11 0.02 -0.37 -0.06 0.13 19 1 0.09 -0.02 -0.09 -0.27 -0.17 -0.01 0.22 0.22 0.14 20 1 0.05 -0.27 -0.24 -0.30 0.20 -0.11 0.08 -0.22 -0.33 7 8 9 B B A Frequencies -- 212.7873 256.1980 310.8741 Red. masses -- 1.3761 2.1040 3.1736 Frc consts -- 0.0367 0.0814 0.1807 IR Inten -- 1.7775 6.4016 1.8946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.08 -0.02 -0.01 0.04 0.00 -0.13 2 6 -0.08 -0.06 -0.00 0.08 0.02 -0.02 -0.10 0.15 0.07 3 6 -0.01 0.04 0.05 0.14 0.06 0.02 -0.06 0.17 0.10 4 6 0.03 0.03 0.02 -0.10 -0.04 -0.00 -0.00 0.01 -0.02 5 6 0.03 0.03 -0.02 -0.10 -0.04 0.00 0.00 -0.01 -0.02 6 6 -0.01 0.04 -0.05 0.14 0.06 -0.02 0.06 -0.17 0.10 7 6 -0.08 -0.06 0.00 0.08 0.02 0.02 0.10 -0.15 0.07 8 6 0.04 -0.02 -0.01 -0.08 -0.02 0.01 -0.04 -0.00 -0.13 9 1 0.41 0.04 0.12 0.06 -0.07 0.02 -0.20 0.20 -0.08 10 1 -0.16 -0.18 0.17 -0.24 -0.22 0.02 0.00 -0.08 -0.40 11 1 -0.01 0.15 -0.33 -0.23 0.19 -0.03 -0.09 0.06 -0.13 12 1 -0.15 -0.14 0.02 0.03 -0.01 0.11 0.15 -0.07 0.14 13 1 0.07 0.11 -0.09 0.20 0.12 -0.02 0.03 -0.17 0.21 14 1 0.09 0.02 -0.04 -0.38 -0.16 0.01 -0.03 0.07 0.02 15 1 0.09 0.02 0.04 -0.38 -0.16 -0.01 0.03 -0.07 0.02 16 1 0.07 0.11 0.09 0.20 0.12 0.02 -0.03 0.17 0.21 17 1 -0.15 -0.14 -0.02 0.03 -0.01 -0.11 -0.15 0.07 0.14 18 1 0.41 0.04 -0.12 0.06 -0.07 -0.02 0.20 -0.20 -0.08 19 1 -0.16 -0.18 -0.17 -0.24 -0.22 -0.02 -0.00 0.08 -0.40 20 1 -0.01 0.15 0.33 -0.23 0.19 0.03 0.09 -0.06 -0.13 10 11 12 B A A Frequencies -- 413.7244 472.3018 580.5009 Red. masses -- 2.9258 2.7970 4.0165 Frc consts -- 0.2951 0.3676 0.7975 IR Inten -- 0.2317 0.3639 0.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.16 0.02 0.05 -0.06 -0.01 0.09 -0.13 2 6 0.09 -0.13 0.00 -0.09 0.01 -0.04 0.02 0.05 -0.06 3 6 -0.02 0.01 -0.06 -0.04 -0.10 -0.01 0.10 -0.10 0.02 4 6 -0.03 0.16 0.01 0.18 0.07 0.12 -0.18 -0.07 0.22 5 6 -0.03 0.16 -0.01 -0.18 -0.07 0.12 0.18 0.07 0.22 6 6 -0.02 0.01 0.06 0.04 0.10 -0.01 -0.10 0.10 0.02 7 6 0.09 -0.13 -0.00 0.09 -0.01 -0.04 -0.02 -0.05 -0.06 8 6 -0.03 -0.06 -0.16 -0.02 -0.05 -0.06 0.01 -0.09 -0.13 9 1 -0.15 0.10 -0.12 -0.04 -0.12 -0.10 -0.03 -0.01 -0.10 10 1 -0.02 -0.17 -0.40 -0.11 -0.19 -0.12 0.03 -0.11 -0.22 11 1 -0.10 0.04 -0.16 -0.16 0.10 0.03 0.00 -0.08 -0.16 12 1 0.12 -0.10 -0.06 -0.06 -0.17 0.03 0.03 -0.05 -0.25 13 1 -0.02 0.06 0.23 0.22 0.29 -0.03 -0.16 0.02 0.00 14 1 0.06 0.23 -0.00 -0.30 -0.19 0.09 0.37 -0.00 0.15 15 1 0.06 0.23 0.00 0.30 0.19 0.09 -0.37 0.00 0.15 16 1 -0.02 0.06 -0.23 -0.22 -0.29 -0.03 0.16 -0.02 0.00 17 1 0.12 -0.10 0.06 0.06 0.17 0.03 -0.03 0.05 -0.25 18 1 -0.15 0.10 0.12 0.04 0.12 -0.10 0.03 0.01 -0.10 19 1 -0.02 -0.17 0.40 0.11 0.19 -0.12 -0.03 0.11 -0.22 20 1 -0.10 0.04 0.16 0.16 -0.10 0.03 -0.00 0.08 -0.16 13 14 15 B B A Frequencies -- 695.7439 794.4097 819.5795 Red. masses -- 1.3641 2.3368 1.7130 Frc consts -- 0.3891 0.8689 0.6779 IR Inten -- 7.7713 12.5004 0.2119 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.05 -0.08 -0.01 -0.01 -0.03 2 6 0.05 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.06 -0.05 3 6 -0.04 0.01 -0.03 0.05 -0.04 0.04 0.04 0.13 0.03 4 6 -0.04 -0.05 -0.06 -0.11 -0.01 0.17 -0.05 0.01 0.03 5 6 -0.04 -0.05 0.06 -0.11 -0.01 -0.17 0.05 -0.01 0.03 6 6 -0.04 0.01 0.03 0.05 -0.04 -0.04 -0.04 -0.13 0.03 7 6 0.05 0.04 -0.03 0.02 -0.04 0.03 0.02 0.06 -0.05 8 6 0.01 0.00 -0.01 -0.01 0.05 0.08 0.01 0.01 -0.03 9 1 -0.00 -0.15 -0.09 -0.03 0.15 0.12 0.06 -0.26 -0.15 10 1 -0.07 -0.08 0.01 0.01 0.06 0.03 -0.07 -0.01 0.14 11 1 -0.09 0.09 0.12 0.00 0.05 0.02 -0.04 0.03 0.15 12 1 -0.17 -0.19 0.09 0.15 0.10 0.04 -0.27 -0.20 0.23 13 1 0.19 0.22 -0.10 -0.02 -0.05 0.15 0.28 0.14 -0.22 14 1 0.45 0.20 0.06 0.51 0.10 -0.26 0.08 0.06 0.06 15 1 0.45 0.20 -0.06 0.51 0.10 0.26 -0.08 -0.06 0.06 16 1 0.19 0.22 0.10 -0.02 -0.05 -0.15 -0.28 -0.14 -0.22 17 1 -0.17 -0.19 -0.09 0.15 0.10 -0.04 0.27 0.20 0.23 18 1 -0.00 -0.15 0.09 -0.03 0.15 -0.12 -0.06 0.26 -0.15 19 1 -0.07 -0.08 -0.01 0.01 0.06 -0.03 0.07 0.01 0.14 20 1 -0.09 0.09 -0.12 0.00 0.05 -0.02 0.04 -0.03 0.15 16 17 18 A B B Frequencies -- 870.1328 883.4191 923.8175 Red. masses -- 2.1518 2.2027 1.5880 Frc consts -- 0.9599 1.0128 0.7985 IR Inten -- 1.8275 9.8658 12.9431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.05 -0.01 -0.04 -0.00 -0.03 -0.03 0.09 2 6 -0.07 0.02 0.00 -0.04 -0.03 -0.03 -0.05 0.04 -0.01 3 6 0.14 -0.07 0.06 0.05 0.15 0.02 0.08 -0.04 -0.01 4 6 -0.01 -0.05 -0.11 -0.03 -0.10 -0.12 -0.05 0.03 -0.02 5 6 0.01 0.05 -0.11 -0.03 -0.10 0.12 -0.05 0.03 0.02 6 6 -0.14 0.07 0.06 0.05 0.15 -0.02 0.08 -0.04 0.01 7 6 0.07 -0.02 0.00 -0.04 -0.03 0.03 -0.05 0.04 0.01 8 6 0.03 0.03 0.05 -0.01 -0.04 0.00 -0.03 -0.03 -0.09 9 1 -0.16 0.10 0.03 -0.04 0.18 0.10 0.19 -0.21 -0.11 10 1 -0.03 -0.18 -0.22 0.06 -0.02 -0.14 0.01 0.18 0.25 11 1 -0.17 0.27 0.16 0.05 -0.06 -0.16 0.17 -0.29 -0.13 12 1 -0.12 -0.28 -0.08 0.24 0.20 -0.27 0.05 0.23 0.20 13 1 0.01 0.25 0.08 -0.21 -0.11 0.06 0.07 -0.04 0.04 14 1 0.10 0.12 -0.10 0.30 0.06 0.11 0.09 0.19 0.06 15 1 -0.10 -0.12 -0.10 0.30 0.06 -0.11 0.09 0.19 -0.06 16 1 -0.01 -0.25 0.08 -0.21 -0.11 -0.06 0.07 -0.04 -0.04 17 1 0.12 0.28 -0.08 0.24 0.20 0.27 0.05 0.23 -0.20 18 1 0.16 -0.10 0.03 -0.04 0.18 -0.10 0.19 -0.21 0.11 19 1 0.03 0.18 -0.22 0.06 -0.02 0.14 0.01 0.18 -0.25 20 1 0.17 -0.27 0.16 0.05 -0.06 0.16 0.17 -0.29 0.13 19 20 21 A A B Frequencies -- 994.9937 1005.1656 1011.2111 Red. masses -- 1.4367 1.6913 1.1021 Frc consts -- 0.8380 1.0068 0.6640 IR Inten -- 2.2046 7.7430 46.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.01 -0.03 0.08 -0.01 -0.00 -0.02 2 6 0.01 -0.03 0.03 -0.00 0.04 -0.04 -0.01 -0.02 0.00 3 6 0.00 -0.04 0.05 -0.02 0.06 -0.07 -0.03 -0.05 -0.00 4 6 0.09 0.02 -0.04 0.06 0.07 0.06 0.00 0.01 -0.01 5 6 -0.09 -0.02 -0.04 -0.06 -0.07 0.06 0.00 0.01 0.01 6 6 -0.00 0.04 0.05 0.02 -0.06 -0.07 -0.03 -0.05 0.00 7 6 -0.01 0.03 0.03 0.00 -0.04 -0.04 -0.01 -0.02 -0.00 8 6 -0.01 -0.02 -0.06 0.01 0.03 0.08 -0.01 -0.00 0.02 9 1 0.10 -0.14 -0.09 -0.11 0.17 0.11 -0.03 0.10 0.06 10 1 -0.01 0.07 0.11 0.01 -0.05 -0.09 0.01 0.01 -0.01 11 1 0.07 -0.14 -0.05 -0.08 0.15 0.05 0.02 -0.02 -0.05 12 1 -0.01 0.07 0.15 0.05 -0.05 -0.20 0.28 0.26 -0.21 13 1 -0.03 0.06 0.18 0.03 -0.10 -0.21 0.36 0.31 -0.23 14 1 0.51 0.27 -0.04 0.51 0.09 0.01 -0.04 0.03 0.03 15 1 -0.51 -0.27 -0.04 -0.51 -0.09 0.01 -0.04 0.03 -0.03 16 1 0.03 -0.06 0.18 -0.03 0.10 -0.21 0.36 0.31 0.23 17 1 0.01 -0.07 0.15 -0.05 0.05 -0.20 0.28 0.26 0.21 18 1 -0.10 0.14 -0.09 0.11 -0.17 0.11 -0.03 0.10 -0.06 19 1 0.01 -0.07 0.11 -0.01 0.05 -0.09 0.01 0.01 0.01 20 1 -0.07 0.14 -0.05 0.08 -0.15 0.05 0.02 -0.02 0.05 22 23 24 A B A Frequencies -- 1023.3884 1076.8619 1078.7923 Red. masses -- 1.0959 1.5493 1.5233 Frc consts -- 0.6763 1.0585 1.0445 IR Inten -- 2.2131 1.4345 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.07 0.07 0.04 -0.07 -0.06 -0.04 2 6 0.01 0.01 0.01 -0.07 -0.07 -0.04 0.07 0.07 0.05 3 6 0.04 0.02 0.03 0.03 0.00 0.02 -0.01 -0.01 -0.01 4 6 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 5 6 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 6 6 -0.04 -0.02 0.03 0.03 0.00 -0.02 0.01 0.01 -0.01 7 6 -0.01 -0.01 0.01 -0.07 -0.07 0.04 -0.07 -0.07 0.05 8 6 -0.02 -0.02 0.00 0.07 0.07 -0.04 0.07 0.06 -0.04 9 1 0.00 0.09 0.06 -0.04 -0.32 -0.25 -0.04 -0.32 -0.25 10 1 0.02 0.03 -0.00 -0.14 -0.13 0.09 -0.14 -0.14 0.08 11 1 0.05 -0.08 -0.10 -0.13 0.20 0.37 -0.12 0.18 0.36 12 1 0.28 0.29 -0.16 0.15 0.13 -0.13 0.19 0.19 -0.13 13 1 0.35 0.35 -0.16 -0.03 -0.06 -0.01 0.01 0.01 -0.00 14 1 -0.01 0.03 -0.00 -0.01 0.05 0.03 -0.01 0.01 0.00 15 1 0.01 -0.03 -0.00 -0.01 0.05 -0.03 0.01 -0.01 0.00 16 1 -0.35 -0.35 -0.16 -0.03 -0.06 0.01 -0.01 -0.01 -0.00 17 1 -0.28 -0.29 -0.16 0.15 0.13 0.13 -0.19 -0.19 -0.13 18 1 -0.00 -0.09 0.06 -0.04 -0.32 0.25 0.04 0.32 -0.25 19 1 -0.02 -0.03 -0.00 -0.14 -0.13 -0.09 0.14 0.14 0.08 20 1 -0.05 0.08 -0.10 -0.13 0.20 -0.37 0.12 -0.18 0.36 25 26 27 B A B Frequencies -- 1093.4811 1131.6700 1143.3428 Red. masses -- 2.1148 2.1799 2.2447 Frc consts -- 1.4899 1.6449 1.7289 IR Inten -- 4.0836 0.4841 2.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.07 0.09 -0.11 0.01 0.09 -0.10 0.01 2 6 0.00 -0.02 0.09 -0.08 0.14 -0.07 -0.09 0.14 -0.06 3 6 0.08 -0.09 0.09 0.03 -0.02 -0.02 0.04 -0.05 -0.01 4 6 -0.04 0.07 -0.09 -0.02 -0.01 0.02 -0.03 0.02 0.04 5 6 -0.04 0.07 0.09 0.02 0.01 0.02 -0.03 0.02 -0.04 6 6 0.08 -0.09 -0.09 -0.03 0.02 -0.02 0.04 -0.05 0.01 7 6 0.00 -0.02 -0.09 0.08 -0.14 -0.07 -0.09 0.14 0.06 8 6 -0.01 0.03 0.07 -0.09 0.11 0.01 0.09 -0.10 -0.01 9 1 -0.06 0.15 0.11 0.14 -0.06 0.00 -0.15 0.05 -0.01 10 1 0.02 0.04 -0.01 -0.06 0.34 0.42 0.06 -0.35 -0.42 11 1 -0.03 0.08 -0.01 0.06 -0.11 0.07 -0.07 0.13 -0.04 12 1 -0.11 -0.19 -0.16 0.10 -0.10 0.01 -0.09 0.13 0.05 13 1 -0.06 -0.28 -0.22 -0.00 0.12 0.22 0.02 -0.12 -0.19 14 1 -0.06 0.38 0.22 0.04 -0.13 -0.04 0.02 0.09 -0.02 15 1 -0.06 0.38 -0.22 -0.04 0.13 -0.04 0.02 0.09 0.02 16 1 -0.06 -0.28 0.22 0.00 -0.12 0.22 0.02 -0.12 0.19 17 1 -0.11 -0.19 0.16 -0.10 0.10 0.01 -0.09 0.13 -0.05 18 1 -0.06 0.15 -0.11 -0.14 0.06 0.00 -0.15 0.05 0.01 19 1 0.02 0.04 0.01 0.06 -0.34 0.42 0.06 -0.35 0.42 20 1 -0.03 0.08 0.01 -0.06 0.11 0.07 -0.07 0.13 0.04 28 29 30 A B A Frequencies -- 1282.6694 1341.8937 1361.5938 Red. masses -- 1.0995 1.3105 1.3483 Frc consts -- 1.0658 1.3903 1.4728 IR Inten -- 0.0194 0.1731 0.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.03 -0.02 -0.02 -0.03 0.01 0.03 2 6 0.00 0.00 -0.01 0.02 -0.04 0.03 0.04 0.00 -0.08 3 6 -0.03 -0.01 0.03 -0.05 0.01 0.08 -0.01 0.03 -0.05 4 6 0.02 -0.03 -0.00 0.00 0.01 -0.04 0.00 -0.03 0.03 5 6 -0.02 0.03 -0.00 0.00 0.01 0.04 -0.00 0.03 0.03 6 6 0.03 0.01 0.03 -0.05 0.01 -0.08 0.01 -0.03 -0.05 7 6 -0.00 -0.00 -0.01 0.02 -0.04 -0.03 -0.04 -0.00 -0.08 8 6 -0.02 0.02 -0.01 0.03 -0.02 0.02 0.03 -0.01 0.03 9 1 0.04 -0.02 -0.01 -0.07 0.08 0.04 -0.11 0.08 0.03 10 1 -0.01 0.07 0.07 0.03 -0.04 -0.03 0.03 -0.03 -0.02 11 1 0.02 -0.05 -0.01 -0.05 0.09 0.03 -0.07 0.13 -0.01 12 1 -0.05 -0.18 -0.35 0.11 0.29 0.60 -0.01 0.14 0.21 13 1 0.00 -0.07 -0.10 -0.05 0.02 -0.01 0.06 0.19 0.47 14 1 -0.19 0.48 0.22 -0.01 0.02 0.05 -0.09 0.29 0.16 15 1 0.19 -0.48 0.22 -0.01 0.02 -0.05 0.09 -0.29 0.16 16 1 -0.00 0.07 -0.10 -0.05 0.02 0.01 -0.06 -0.19 0.47 17 1 0.05 0.18 -0.35 0.11 0.29 -0.60 0.01 -0.14 0.21 18 1 -0.04 0.02 -0.01 -0.07 0.08 -0.04 0.11 -0.08 0.03 19 1 0.01 -0.07 0.07 0.03 -0.04 0.03 -0.03 0.03 -0.02 20 1 -0.02 0.05 -0.01 -0.05 0.09 -0.03 0.07 -0.13 -0.01 31 32 33 B A B Frequencies -- 1361.7236 1362.2175 1440.4093 Red. masses -- 1.2643 1.2264 1.2637 Frc consts -- 1.3812 1.3409 1.5448 IR Inten -- 6.8792 0.1628 2.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.07 0.08 2 6 -0.06 0.02 0.06 -0.05 0.04 0.01 -0.00 0.01 -0.01 3 6 0.03 -0.03 0.02 0.05 -0.04 -0.04 0.00 0.00 -0.01 4 6 0.02 -0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 5 6 0.02 -0.02 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 6 6 0.03 -0.03 -0.02 -0.05 0.04 -0.04 0.00 0.00 0.01 7 6 -0.06 0.02 -0.06 0.05 -0.04 0.01 -0.00 0.01 0.01 8 6 0.02 -0.01 0.02 0.01 -0.01 -0.00 0.02 -0.07 -0.08 9 1 -0.09 0.05 0.01 0.01 0.05 0.03 0.01 0.38 0.15 10 1 0.01 -0.02 -0.02 0.01 0.01 0.02 0.04 0.18 0.33 11 1 -0.05 0.09 -0.02 -0.02 0.02 0.05 -0.22 0.16 0.31 12 1 -0.06 0.02 -0.05 0.11 0.18 0.42 -0.01 -0.01 -0.04 13 1 0.11 0.25 0.61 -0.11 -0.13 -0.37 -0.00 -0.02 -0.03 14 1 -0.04 0.07 0.06 -0.09 0.26 0.12 -0.01 0.04 0.01 15 1 -0.04 0.07 -0.06 0.09 -0.26 0.12 -0.01 0.04 -0.01 16 1 0.11 0.25 -0.61 0.11 0.13 -0.37 -0.00 -0.02 0.03 17 1 -0.06 0.02 0.05 -0.11 -0.18 0.42 -0.01 -0.01 0.04 18 1 -0.09 0.05 -0.01 -0.01 -0.05 0.03 0.01 0.38 -0.15 19 1 0.01 -0.02 0.02 -0.01 -0.01 0.02 0.04 0.18 -0.33 20 1 -0.05 0.09 0.02 0.02 -0.02 0.05 -0.22 0.16 -0.31 34 35 36 A B B Frequencies -- 1442.9794 1471.4240 1507.2354 Red. masses -- 1.2606 1.4584 1.0459 Frc consts -- 1.5465 1.8604 1.3999 IR Inten -- 0.2045 1.6571 11.6786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.08 -0.01 0.01 -0.00 -0.03 -0.02 -0.02 2 6 0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.00 0.01 -0.02 0.04 -0.01 0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.04 -0.08 0.10 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.04 -0.08 -0.10 -0.00 0.00 0.00 6 6 0.01 -0.00 0.01 -0.02 0.04 0.01 0.00 -0.00 -0.00 7 6 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 8 6 0.02 -0.07 -0.08 -0.01 0.01 0.00 -0.03 -0.02 0.02 9 1 0.01 0.38 0.15 0.05 -0.03 -0.00 0.27 -0.22 -0.01 10 1 0.04 0.18 0.33 -0.00 -0.01 -0.04 0.33 0.32 -0.22 11 1 -0.23 0.16 0.31 0.03 -0.04 -0.00 -0.22 0.26 -0.02 12 1 -0.02 -0.02 -0.06 0.02 0.01 0.03 0.02 0.02 -0.02 13 1 0.01 -0.01 -0.01 -0.04 0.03 -0.02 0.01 0.01 -0.00 14 1 0.02 -0.04 -0.02 -0.24 0.59 0.24 0.00 -0.01 -0.00 15 1 -0.02 0.04 -0.02 -0.24 0.59 -0.24 0.00 -0.01 0.00 16 1 -0.01 0.01 -0.01 -0.04 0.03 0.02 0.01 0.01 0.00 17 1 0.02 0.02 -0.06 0.02 0.01 -0.03 0.02 0.02 0.02 18 1 -0.01 -0.38 0.15 0.05 -0.03 0.00 0.27 -0.22 0.01 19 1 -0.04 -0.18 0.33 -0.00 -0.01 0.04 0.33 0.32 0.22 20 1 0.23 -0.16 0.31 0.03 -0.04 0.00 -0.22 0.26 0.02 37 38 39 A A B Frequencies -- 1507.5797 1520.8139 1521.4582 Red. masses -- 1.0458 1.0590 1.0602 Frc consts -- 1.4004 1.4430 1.4460 IR Inten -- 1.7693 9.2924 7.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 -0.02 -0.01 -0.03 0.02 0.01 2 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 3 6 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 0.03 4 6 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 5 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 6 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.03 7 6 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 8 6 -0.03 -0.02 0.02 -0.03 0.02 -0.01 -0.03 0.02 -0.01 9 1 0.27 -0.22 -0.01 0.39 0.11 0.16 0.40 0.11 0.16 10 1 0.33 0.32 -0.22 -0.04 -0.15 -0.27 -0.04 -0.15 -0.27 11 1 -0.21 0.26 -0.02 0.07 -0.22 0.38 0.07 -0.22 0.38 12 1 0.02 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 13 1 0.01 0.01 -0.00 0.00 0.03 0.07 0.00 0.03 0.07 14 1 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.01 -0.02 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.01 -0.02 -0.00 16 1 -0.01 -0.01 -0.00 -0.00 -0.03 0.07 0.00 0.03 -0.07 17 1 -0.02 -0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 18 1 -0.27 0.22 -0.01 -0.39 -0.11 0.16 0.40 0.11 -0.16 19 1 -0.33 -0.32 -0.22 0.04 0.15 -0.27 -0.04 -0.15 0.27 20 1 0.21 -0.26 -0.02 -0.07 0.22 0.38 0.07 -0.22 -0.38 40 41 42 A B A Frequencies -- 1684.7133 1730.3059 1730.3078 Red. masses -- 7.3353 5.4341 4.6946 Frc consts -- 12.2665 9.5858 8.2812 IR Inten -- 2.4772 7.7205 6.2740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.01 -0.02 0.04 0.01 0.02 -0.03 2 6 0.03 0.03 -0.09 0.11 0.08 -0.28 -0.10 -0.07 0.25 3 6 -0.00 -0.10 0.11 -0.10 -0.07 0.29 0.10 0.05 -0.25 4 6 -0.18 0.46 -0.08 0.00 0.02 -0.05 -0.05 0.10 0.02 5 6 0.18 -0.46 -0.08 0.00 0.02 0.05 0.05 -0.10 0.02 6 6 0.00 0.10 0.11 -0.10 -0.07 -0.29 -0.10 -0.05 -0.25 7 6 -0.03 -0.03 -0.09 0.11 0.08 0.28 0.10 0.07 0.25 8 6 -0.00 0.00 0.01 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 9 1 0.04 0.05 0.04 -0.06 -0.09 -0.08 -0.05 -0.08 -0.07 10 1 -0.00 -0.03 -0.06 0.01 0.07 0.12 0.00 0.07 0.11 11 1 -0.00 -0.01 0.06 0.02 -0.02 -0.14 0.02 -0.02 -0.13 12 1 0.01 0.11 0.11 0.04 -0.24 -0.25 0.06 -0.20 -0.22 13 1 0.02 0.10 0.09 -0.07 0.19 0.27 -0.07 0.21 0.28 14 1 -0.15 0.20 0.31 -0.02 0.05 0.07 -0.04 0.19 0.18 15 1 0.15 -0.20 0.31 -0.02 0.05 -0.07 0.04 -0.19 0.18 16 1 -0.02 -0.10 0.09 -0.07 0.19 -0.27 0.07 -0.21 0.28 17 1 -0.01 -0.11 0.11 0.04 -0.24 0.25 -0.06 0.20 -0.22 18 1 -0.04 -0.05 0.04 -0.06 -0.09 0.08 0.05 0.08 -0.07 19 1 0.00 0.03 -0.06 0.01 0.07 -0.12 -0.00 -0.07 0.11 20 1 0.00 0.01 0.06 0.02 -0.02 0.14 -0.02 0.02 -0.13 43 44 45 B A B Frequencies -- 3023.9311 3024.7156 3067.0279 Red. masses -- 1.0381 1.0380 1.0993 Frc consts -- 5.5926 5.5953 6.0928 IR Inten -- 33.0777 49.0508 44.6066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.03 0.00 0.02 -0.03 0.04 0.04 0.03 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 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 0.04 0.04 -0.03 9 1 -0.13 -0.21 0.42 -0.13 -0.21 0.41 -0.11 -0.20 0.42 10 1 -0.22 0.16 -0.09 -0.22 0.16 -0.09 0.04 -0.01 0.01 11 1 0.34 0.25 0.07 0.34 0.25 0.07 -0.41 -0.30 -0.10 12 1 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.13 -0.21 -0.42 0.13 0.21 0.41 -0.11 -0.20 -0.42 19 1 -0.22 0.16 0.09 0.22 -0.16 -0.09 0.04 -0.01 -0.01 20 1 0.34 0.25 -0.07 -0.34 -0.25 0.07 -0.41 -0.30 0.10 46 47 48 A B A Frequencies -- 3067.3110 3112.6831 3112.9330 Red. masses -- 1.0994 1.0973 1.0994 Frc consts -- 6.0943 6.2642 6.2771 IR Inten -- 7.1045 10.9141 7.7548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 -0.05 0.02 0.03 0.05 -0.03 -0.03 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 8 6 0.04 0.04 -0.03 -0.05 0.02 -0.03 -0.05 0.03 -0.03 9 1 -0.11 -0.20 0.42 -0.05 -0.07 0.14 -0.06 -0.08 0.15 10 1 0.03 -0.01 0.00 0.44 -0.34 0.18 0.48 -0.37 0.19 11 1 -0.41 -0.30 -0.10 0.15 0.12 0.03 0.16 0.13 0.03 12 1 -0.00 -0.00 0.00 -0.05 0.04 -0.02 -0.07 0.05 -0.02 13 1 -0.00 0.00 -0.00 -0.17 0.16 -0.05 -0.08 0.08 -0.02 14 1 -0.00 -0.00 0.00 0.03 -0.07 0.16 0.01 -0.01 0.03 15 1 0.00 0.00 0.00 0.03 -0.07 -0.16 -0.01 0.01 0.03 16 1 0.00 -0.00 -0.00 -0.17 0.16 0.05 0.08 -0.08 -0.02 17 1 0.00 0.00 0.00 -0.05 0.04 0.02 0.07 -0.05 -0.02 18 1 0.11 0.20 0.42 -0.05 -0.07 -0.14 0.06 0.08 0.15 19 1 -0.03 0.01 0.00 0.44 -0.34 -0.18 -0.48 0.37 0.19 20 1 0.41 0.30 -0.10 0.15 0.12 -0.03 -0.16 -0.13 0.03 49 50 51 B A B Frequencies -- 3114.4542 3119.3989 3129.0561 Red. masses -- 1.0850 1.0871 1.0870 Frc consts -- 6.2008 6.2326 6.2708 IR Inten -- 38.3545 1.7818 51.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 -0.02 -0.01 0.04 -0.04 -0.01 -0.03 0.03 0.01 4 6 -0.01 0.01 0.03 -0.00 0.01 0.02 -0.01 0.02 0.04 5 6 -0.01 0.01 -0.03 0.00 -0.01 0.02 -0.01 0.02 -0.04 6 6 0.03 -0.02 0.01 -0.04 0.04 -0.01 -0.03 0.03 -0.01 7 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 8 6 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.02 0.03 -0.06 -0.01 -0.01 0.02 -0.00 -0.00 0.00 10 1 -0.19 0.15 -0.08 0.08 -0.06 0.03 0.03 -0.02 0.01 11 1 -0.06 -0.05 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 12 1 0.07 -0.06 0.02 -0.06 0.05 -0.02 -0.03 0.03 -0.01 13 1 -0.33 0.30 -0.10 0.47 -0.43 0.14 0.35 -0.32 0.10 14 1 0.09 -0.17 0.41 -0.04 0.09 -0.20 0.10 -0.19 0.47 15 1 0.09 -0.17 -0.41 0.04 -0.09 -0.20 0.10 -0.19 -0.47 16 1 -0.33 0.30 0.10 -0.47 0.43 0.14 0.35 -0.32 -0.10 17 1 0.07 -0.06 -0.02 0.06 -0.05 -0.02 -0.03 0.03 0.01 18 1 0.02 0.03 0.06 0.01 0.01 0.02 -0.00 -0.00 -0.00 19 1 -0.19 0.15 0.08 -0.08 0.06 0.03 0.03 -0.02 -0.01 20 1 -0.06 -0.05 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 52 53 54 A B A Frequencies -- 3148.0131 3171.5885 3174.1047 Red. masses -- 1.0916 1.0888 1.0884 Frc consts -- 6.3737 6.4531 6.4606 IR Inten -- 51.5242 35.6674 0.4290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 2 6 -0.00 0.00 0.00 -0.05 0.04 0.02 0.05 -0.04 -0.02 3 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.01 0.02 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.05 0.04 -0.02 -0.05 0.04 -0.02 8 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 1 0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.03 10 1 0.01 -0.00 0.00 0.07 -0.05 0.03 0.07 -0.05 0.02 11 1 -0.00 -0.00 -0.00 0.03 0.02 0.01 0.02 0.02 0.01 12 1 -0.02 0.02 -0.01 0.52 -0.43 0.15 0.52 -0.43 0.15 13 1 0.16 -0.15 0.04 0.05 -0.04 0.01 0.05 -0.04 0.01 14 1 0.13 -0.25 0.60 -0.00 0.00 -0.01 0.00 -0.00 0.01 15 1 -0.13 0.25 0.60 -0.00 0.00 0.01 -0.00 0.00 0.01 16 1 -0.16 0.15 0.04 0.05 -0.04 -0.01 -0.05 0.04 0.01 17 1 0.02 -0.02 -0.01 0.52 -0.43 -0.15 -0.52 0.43 0.15 18 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.01 0.01 0.03 19 1 -0.01 0.00 0.00 0.07 -0.05 -0.03 -0.07 0.05 0.02 20 1 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.02 -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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 717.120369 1459.867886 2079.646123 X -0.128828 0.000000 0.991667 Y 0.991667 0.000000 0.128828 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12078 0.05933 0.04165 Rotational constants (GHZ): 2.51665 1.23624 0.86781 Zero-point vibrational energy 461122.0 (Joules/Mol) 110.21081 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.43 109.80 130.25 239.80 253.40 (Kelvin) 301.24 306.15 368.61 447.28 595.26 679.54 835.21 1001.02 1142.98 1179.19 1251.93 1271.04 1329.17 1431.57 1446.21 1454.91 1472.43 1549.36 1552.14 1573.28 1628.22 1645.02 1845.48 1930.69 1959.03 1959.22 1959.93 2072.43 2076.13 2117.05 2168.58 2169.07 2188.11 2189.04 2423.93 2489.52 2489.53 4350.76 4351.89 4412.77 4413.18 4478.46 4478.82 4481.00 4488.12 4502.01 4529.29 4563.21 4566.83 Zero-point correction= 0.175632 (Hartree/Particle) Thermal correction to Energy= 0.185523 Thermal correction to Enthalpy= 0.186467 Thermal correction to Gibbs Free Energy= 0.140701 Sum of electronic and zero-point Energies= -311.844446 Sum of electronic and thermal Energies= -311.834556 Sum of electronic and thermal Enthalpies= -311.833611 Sum of electronic and thermal Free Energies= -311.879377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.417 34.303 96.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 27.789 Vibrational 114.640 28.341 28.584 Vibration 1 0.595 1.978 4.832 Vibration 2 0.599 1.965 3.984 Vibration 3 0.602 1.956 3.649 Vibration 4 0.624 1.883 2.473 Vibration 5 0.628 1.872 2.369 Vibration 6 0.642 1.826 2.049 Vibration 7 0.644 1.821 2.020 Vibration 8 0.666 1.752 1.688 Vibration 9 0.700 1.653 1.358 Vibration 10 0.777 1.440 0.914 Vibration 11 0.829 1.311 0.731 Vibration 12 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.191474D-64 -64.717891 -149.018451 Total V=0 0.116735D+17 16.067200 36.996096 Vib (Bot) 0.164131D-77 -77.784810 -179.106144 Vib (Bot) 1 0.416430D+01 0.619542 1.426549 Vib (Bot) 2 0.270020D+01 0.431397 0.993328 Vib (Bot) 3 0.227091D+01 0.356200 0.820180 Vib (Bot) 4 0.121042D+01 0.082935 0.190965 Vib (Bot) 5 0.114193D+01 0.057639 0.132718 Vib (Bot) 6 0.948878D+00 -0.022790 -0.052475 Vib (Bot) 7 0.932353D+00 -0.030420 -0.070043 Vib (Bot) 8 0.759539D+00 -0.119450 -0.275043 Vib (Bot) 9 0.607952D+00 -0.216130 -0.497659 Vib (Bot) 10 0.426438D+00 -0.370144 -0.852289 Vib (Bot) 11 0.356438D+00 -0.448015 -1.031594 Vib (Bot) 12 0.262369D+00 -0.581088 -1.338004 Vib (V=0) 0.100065D+04 3.000281 6.908403 Vib (V=0) 1 0.469421D+01 0.671563 1.546330 Vib (V=0) 2 0.324611D+01 0.511363 1.177457 Vib (V=0) 3 0.282530D+01 0.451065 1.038615 Vib (V=0) 4 0.180962D+01 0.257588 0.593118 Vib (V=0) 5 0.174660D+01 0.242192 0.557668 Vib (V=0) 6 0.157255D+01 0.196605 0.452700 Vib (V=0) 7 0.155796D+01 0.192557 0.443378 Vib (V=0) 8 0.140934D+01 0.149016 0.343122 Vib (V=0) 9 0.128715D+01 0.109629 0.252431 Vib (V=0) 10 0.115715D+01 0.063390 0.145962 Vib (V=0) 11 0.111404D+01 0.046902 0.107995 Vib (V=0) 12 0.106466D+01 0.027210 0.062653 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.264097D+06 5.421763 12.484071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000172 0.000000019 -0.000000578 2 6 -0.000000157 -0.000000085 0.000000333 3 6 0.000000561 -0.000000304 0.000003201 4 6 0.000001425 -0.000001087 -0.000004238 5 6 -0.000003353 0.000002133 0.000002320 6 6 0.000002863 -0.000001554 0.000000206 7 6 0.000000350 -0.000000020 -0.000000141 8 6 -0.000000534 0.000000177 0.000000218 9 1 -0.000000488 -0.000000500 -0.000000179 10 1 0.000000031 -0.000000023 -0.000000071 11 1 0.000000057 -0.000000408 -0.000000339 12 1 -0.000000488 0.000000831 0.000000628 13 1 -0.000000568 0.000000250 -0.000000225 14 1 0.000000619 -0.000000531 -0.000000704 15 1 -0.000000438 0.000000433 0.000000884 16 1 -0.000000244 0.000000191 -0.000000583 17 1 0.000000213 -0.000000682 -0.000000902 18 1 0.000000142 0.000000688 -0.000000165 19 1 -0.000000054 0.000000036 0.000000047 20 1 -0.000000109 0.000000437 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002046 RMS 0.000000602 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 --- 0.00172 0.00177 0.00248 0.00255 0.01742 Eigenvalues --- 0.01790 0.01822 0.02280 0.02531 0.02626 Eigenvalues --- 0.02914 0.03070 0.03074 0.05919 0.05928 Eigenvalues --- 0.06039 0.06044 0.11253 0.11259 0.12116 Eigenvalues --- 0.12465 0.12590 0.12751 0.13211 0.13224 Eigenvalues --- 0.14241 0.14529 0.14575 0.14716 0.15364 Eigenvalues --- 0.16029 0.16417 0.18633 0.18680 0.28310 Eigenvalues --- 0.31855 0.31926 0.32771 0.32778 0.33558 Eigenvalues --- 0.33747 0.33890 0.34588 0.34627 0.34732 Eigenvalues --- 0.34806 0.35001 0.35187 0.35351 0.35783 Eigenvalues --- 0.38816 0.59323 0.60903 0.61521 Angle between quadratic step and forces= 72.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.67D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 0.00000 0.00000 0.00000 0.00000 2.83411 R2 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 R3 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 R4 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 R5 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R6 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R7 2.77503 -0.00000 0.00000 -0.00001 -0.00001 2.77502 R8 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R9 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R10 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 R11 2.77503 -0.00000 0.00000 -0.00001 -0.00001 2.77502 R12 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 R13 2.53678 0.00000 0.00000 0.00000 0.00000 2.53678 R14 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R15 2.83411 0.00000 0.00000 0.00000 0.00000 2.83411 R16 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R17 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 R18 2.07017 -0.00000 0.00000 -0.00000 -0.00000 2.07017 R19 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A1 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A2 1.94895 0.00000 0.00000 0.00000 0.00000 1.94896 A3 1.94231 -0.00000 0.00000 0.00000 0.00000 1.94231 A4 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A5 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A6 1.88573 0.00000 0.00000 0.00000 0.00000 1.88573 A7 2.17384 -0.00000 0.00000 -0.00000 -0.00000 2.17384 A8 2.03167 -0.00000 0.00000 -0.00001 -0.00001 2.03167 A9 2.07766 0.00000 0.00000 0.00001 0.00001 2.07767 A10 2.23362 0.00000 0.00000 0.00000 0.00000 2.23362 A11 2.05012 -0.00000 0.00000 -0.00001 -0.00001 2.05011 A12 1.99580 0.00000 0.00000 0.00001 0.00001 1.99580 A13 2.30397 0.00000 0.00000 -0.00000 -0.00000 2.30397 A14 1.97156 0.00000 0.00000 0.00001 0.00001 1.97157 A15 2.00755 -0.00000 0.00000 -0.00001 -0.00001 2.00754 A16 2.30397 0.00000 0.00000 -0.00000 -0.00000 2.30397 A17 2.00755 -0.00000 0.00000 -0.00001 -0.00001 2.00754 A18 1.97156 0.00000 0.00000 0.00001 0.00001 1.97157 A19 2.23362 0.00000 0.00000 0.00000 0.00000 2.23362 A20 1.99580 0.00000 0.00000 0.00001 0.00001 1.99580 A21 2.05012 -0.00000 0.00000 -0.00001 -0.00001 2.05011 A22 2.17384 -0.00000 0.00000 -0.00000 -0.00000 2.17384 A23 2.07766 0.00000 0.00000 0.00001 0.00001 2.07767 A24 2.03167 -0.00000 0.00000 -0.00001 -0.00001 2.03167 A25 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A26 1.94895 0.00000 0.00000 0.00000 0.00000 1.94896 A27 1.94231 -0.00000 0.00000 0.00000 0.00000 1.94231 A28 1.88497 -0.00000 0.00000 -0.00000 -0.00000 1.88497 A29 1.85536 0.00000 0.00000 0.00000 0.00000 1.85536 A30 1.88573 0.00000 0.00000 0.00000 0.00000 1.88573 D1 -2.11001 0.00000 0.00000 0.00014 0.00014 -2.10987 D2 1.03731 0.00000 0.00000 0.00012 0.00012 1.03743 D3 -0.00186 0.00000 0.00000 0.00013 0.00013 -0.00173 D4 -3.13772 0.00000 0.00000 0.00012 0.00012 -3.13761 D5 2.10702 0.00000 0.00000 0.00014 0.00014 2.10716 D6 -1.02885 0.00000 0.00000 0.00012 0.00012 -1.02873 D7 -3.07917 -0.00000 0.00000 -0.00004 -0.00004 -3.07921 D8 -0.03508 -0.00000 0.00000 -0.00002 -0.00002 -0.03510 D9 0.05656 -0.00000 0.00000 -0.00003 -0.00003 0.05654 D10 3.10065 -0.00000 0.00000 -0.00001 -0.00001 3.10064 D11 -0.56948 -0.00000 0.00000 -0.00004 -0.00004 -0.56951 D12 2.55532 0.00000 0.00000 -0.00002 -0.00002 2.55531 D13 2.66707 -0.00000 0.00000 -0.00005 -0.00005 2.66702 D14 -0.49131 -0.00000 0.00000 -0.00003 -0.00003 -0.49134 D15 -0.11713 0.00000 0.00000 0.00003 0.00003 -0.11710 D16 3.04153 0.00000 0.00000 0.00001 0.00001 3.04154 D17 3.04153 0.00000 0.00000 0.00001 0.00001 3.04154 D18 -0.08300 -0.00000 0.00000 -0.00001 -0.00001 -0.08301 D19 -0.56948 -0.00000 0.00000 -0.00004 -0.00004 -0.56951 D20 2.66707 -0.00000 0.00000 -0.00005 -0.00005 2.66702 D21 2.55532 0.00000 0.00000 -0.00002 -0.00002 2.55531 D22 -0.49131 -0.00000 0.00000 -0.00003 -0.00003 -0.49134 D23 -3.07917 -0.00000 0.00000 -0.00004 -0.00004 -3.07921 D24 0.05656 -0.00000 0.00000 -0.00003 -0.00003 0.05654 D25 -0.03508 -0.00000 0.00000 -0.00002 -0.00002 -0.03510 D26 3.10065 -0.00000 0.00000 -0.00001 -0.00001 3.10064 D27 -2.11001 0.00000 0.00000 0.00014 0.00014 -2.10987 D28 -0.00186 0.00000 0.00000 0.00013 0.00013 -0.00173 D29 2.10702 0.00000 0.00000 0.00014 0.00014 2.10716 D30 1.03731 0.00000 0.00000 0.00012 0.00012 1.03743 D31 -3.13772 0.00000 0.00000 0.00012 0.00012 -3.13761 D32 -1.02885 0.00000 0.00000 0.00012 0.00012 -1.02873 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-3.694572D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,20) 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3424 -DE/DX = 0.0 ! ! R6 R(2,17) 1.089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4685 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0925 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3524 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0911 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4685 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3424 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4997 -DE/DX = 0.0 ! ! R16 R(7,12) 1.089 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0994 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.3063 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.6668 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.2863 -DE/DX = 0.0 ! ! A4 A(18,1,19) 108.001 -DE/DX = 0.0 ! ! A5 A(18,1,20) 106.3044 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.0443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5518 -DE/DX = 0.0 ! ! A8 A(1,2,17) 116.4062 -DE/DX = 0.0 ! ! A9 A(3,2,17) 119.0412 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.9769 -DE/DX = 0.0 ! ! A11 A(2,3,16) 117.4631 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.3508 -DE/DX = 0.0 ! ! A13 A(3,4,5) 132.0078 -DE/DX = 0.0 ! ! A14 A(3,4,15) 112.962 -DE/DX = 0.0 ! ! A15 A(5,4,15) 115.0241 -DE/DX = 0.0 ! ! A16 A(4,5,6) 132.0078 -DE/DX = 0.0 ! ! A17 A(4,5,14) 115.0241 -DE/DX = 0.0 ! ! A18 A(6,5,14) 112.962 -DE/DX = 0.0 ! ! A19 A(5,6,7) 127.9769 -DE/DX = 0.0 ! ! A20 A(5,6,13) 114.3508 -DE/DX = 0.0 ! ! A21 A(7,6,13) 117.4631 -DE/DX = 0.0 ! ! A22 A(6,7,8) 124.5518 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.0412 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.4062 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.3063 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6668 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.2863 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.001 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.3044 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.0443 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -120.8945 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 59.4335 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -0.1064 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -179.7783 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 120.7233 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -58.9486 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.4232 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -2.0099 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 3.2407 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 177.6541 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -32.6287 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 146.4091 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 152.812 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) -28.1502 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -6.7109 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 174.2669 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) 174.2669 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) -4.7554 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -32.6287 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) 152.812 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) 146.4091 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) -28.1502 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -176.4232 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 3.2407 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) -2.0099 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) 177.6541 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -120.8945 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) -0.1064 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 120.7233 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.4335 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) -179.7783 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -58.9486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.256096D+00 0.650932D+00 0.217128D+01 x -0.169447D+00 -0.430690D+00 -0.143663D+01 y 0.919456D-01 0.233702D+00 0.779547D+00 z -0.168580D+00 -0.428488D+00 -0.142928D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.899467D+02 0.133287D+02 0.148302D+02 aniso 0.533156D+02 0.790056D+01 0.879056D+01 xx 0.943598D+02 0.139827D+02 0.155578D+02 yx -0.222394D+02 -0.329553D+01 -0.366678D+01 yy 0.673561D+02 0.998115D+01 0.111055D+02 zx -0.368238D+01 -0.545673D+00 -0.607143D+00 zy 0.304190D+01 0.450762D+00 0.501541D+00 zz 0.108124D+03 0.160224D+02 0.178273D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06956627 0.17333680 0.04546931 6 -1.78536209 -0.71968995 -1.90232598 6 -1.14750618 -1.76870424 -4.12222606 6 -2.82966095 -2.56487246 -6.18068924 6 -5.20565015 -3.50607690 -6.18068924 6 -6.88780491 -4.30224512 -4.12222606 6 -6.24994901 -5.35125941 -1.90232598 6 -8.10487737 -6.24428615 0.04546931 1 -7.83057054 -5.26200821 1.85540778 1 -10.05954911 -5.93338562 -0.56134402 1 -7.86802704 -8.26950649 0.43947510 1 -4.25757395 -5.59792143 -1.44974509 1 -8.89971582 -4.14577413 -4.55822816 1 -6.04509935 -3.75523543 -8.04748197 1 -1.99021175 -2.31571393 -8.04748197 1 0.86440473 -1.92517522 -4.55822816 1 -3.77773714 -0.47302792 -1.44974509 1 -0.20474056 -0.80894114 1.85540778 1 2.02423802 -0.13756374 -0.56134402 1 -0.16728405 2.19855713 0.43947510 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.256096D+00 0.650932D+00 0.217128D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.256096D+00 0.650932D+00 0.217128D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.899467D+02 0.133287D+02 0.148302D+02 aniso 0.533156D+02 0.790056D+01 0.879056D+01 xx 0.981518D+02 0.145446D+02 0.161830D+02 yx 0.247134D+02 0.366215D+01 0.407469D+01 yy 0.689246D+02 0.102136D+02 0.113641D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.102764D+03 0.152280D+02 0.169435D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-47\Freq\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\09-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H12\\0,1\C,-0.001965891,-0.0706836359,-0.0731281923\C,0.025267 2158,-0.1455223376,1.4245006368\C,1.1304730088,-0.0069614567,2.1737495 078\C,1.2564028087,-0.1369997224,3.6310329836\C,0.4023647827,0.1422345 986,4.6417588875\C,-0.9131688108,0.7943671724,4.6649507972\C,-1.362474 5213,1.77644137,3.8676381344\C,-2.6992082986,2.4417221383,4.0082755796 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