Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/611205/Gau-30313.inp" -scrdir="/scratch/webmo-5066/611205/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30314. 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). 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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 22-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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50963 B2 1.34135 B3 1.34233 B4 1.34135 B5 1.54064 B6 1.53893 B7 1.11429 B8 1.11467 B9 1.11445 B10 1.11699 B11 1.10313 B12 1.10341 B13 1.10341 B14 1.10313 B15 1.53893 B16 1.11467 B17 1.11445 B18 1.11429 B19 1.11699 A1 122.21796 A2 121.48734 A3 121.48734 A4 110.31111 A5 111.3978 A6 111.43866 A7 111.18001 A8 111.27703 A9 109.02764 A10 117.68488 A11 119.16408 A12 119.16408 A13 119.71658 A14 108.82145 A15 111.18001 A16 111.27703 A17 111.43866 A18 109.10861 D1 5.14973 D2 8.76308 D3 -29.50765 D4 -82.815 D5 59.53252 D6 179.79404 D7 -60.80006 D8 157.94417 D9 157.60052 D10 -172.57321 D11 -172.57321 D12 177.90145 D13 92.98322 D14 57.96154 D15 177.36744 D16 -62.29998 D17 -149.25285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 estimate D2E/DX2 ! ! R2 R(1,6) 1.5406 estimate D2E/DX2 ! ! R3 R(1,16) 1.5389 estimate D2E/DX2 ! ! R4 R(1,20) 1.117 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,15) 1.1031 estimate D2E/DX2 ! ! R7 R(3,4) 1.3423 estimate D2E/DX2 ! ! R8 R(3,14) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.3414 estimate D2E/DX2 ! ! R10 R(4,13) 1.1034 estimate D2E/DX2 ! ! R11 R(5,6) 1.5096 estimate D2E/DX2 ! ! R12 R(5,12) 1.1031 estimate D2E/DX2 ! ! R13 R(6,7) 1.5389 estimate D2E/DX2 ! ! R14 R(6,11) 1.117 estimate D2E/DX2 ! ! R15 R(7,8) 1.1143 estimate D2E/DX2 ! ! R16 R(7,9) 1.1147 estimate D2E/DX2 ! ! R17 R(7,10) 1.1145 estimate D2E/DX2 ! ! R18 R(16,17) 1.1147 estimate D2E/DX2 ! ! R19 R(16,18) 1.1145 estimate D2E/DX2 ! ! R20 R(16,19) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.3111 estimate D2E/DX2 ! ! A2 A(2,1,16) 108.8215 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.1086 estimate D2E/DX2 ! ! A4 A(6,1,16) 111.3978 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.0276 estimate D2E/DX2 ! ! A6 A(16,1,20) 108.1203 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.218 estimate D2E/DX2 ! ! A8 A(1,2,15) 117.6849 estimate D2E/DX2 ! ! A9 A(3,2,15) 119.7166 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4873 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.1641 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.3099 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.4873 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.3099 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.1641 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.218 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7166 estimate D2E/DX2 ! ! A18 A(6,5,12) 117.6849 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.3111 estimate D2E/DX2 ! ! A20 A(1,6,7) 111.3978 estimate D2E/DX2 ! ! A21 A(1,6,11) 109.0276 estimate D2E/DX2 ! ! A22 A(5,6,7) 108.8215 estimate D2E/DX2 ! ! A23 A(5,6,11) 109.1086 estimate D2E/DX2 ! ! A24 A(7,6,11) 108.1203 estimate D2E/DX2 ! ! A25 A(6,7,8) 111.4387 estimate D2E/DX2 ! ! A26 A(6,7,9) 111.18 estimate D2E/DX2 ! ! A27 A(6,7,10) 111.277 estimate D2E/DX2 ! ! A28 A(8,7,9) 107.7784 estimate D2E/DX2 ! ! A29 A(8,7,10) 107.7823 estimate D2E/DX2 ! ! A30 A(9,7,10) 107.1883 estimate D2E/DX2 ! ! A31 A(1,16,17) 111.18 estimate D2E/DX2 ! ! A32 A(1,16,18) 111.277 estimate D2E/DX2 ! ! A33 A(1,16,19) 111.4387 estimate D2E/DX2 ! ! A34 A(17,16,18) 107.1883 estimate D2E/DX2 ! ! A35 A(17,16,19) 107.7784 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.7823 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -29.5076 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 157.6005 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 92.9832 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -79.9086 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -149.2529 estimate D2E/DX2 ! ! D6 D(20,1,2,15) 37.8553 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 38.15 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -82.815 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 157.9442 estimate D2E/DX2 ! ! D10 D(16,1,6,5) -82.815 estimate D2E/DX2 ! ! D11 D(16,1,6,7) 156.22 estimate D2E/DX2 ! ! D12 D(16,1,6,11) 36.9791 estimate D2E/DX2 ! ! D13 D(20,1,6,5) 157.9442 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 36.9791 estimate D2E/DX2 ! ! D15 D(20,1,6,11) -82.2617 estimate D2E/DX2 ! ! D16 D(2,1,16,17) 57.9615 estimate D2E/DX2 ! ! D17 D(2,1,16,18) 177.3674 estimate D2E/DX2 ! ! D18 D(2,1,16,19) -62.3 estimate D2E/DX2 ! ! D19 D(6,1,16,17) 179.794 estimate D2E/DX2 ! ! D20 D(6,1,16,18) -60.8001 estimate D2E/DX2 ! ! D21 D(6,1,16,19) 59.5325 estimate D2E/DX2 ! ! D22 D(20,1,16,17) -60.4265 estimate D2E/DX2 ! ! D23 D(20,1,16,18) 58.9794 estimate D2E/DX2 ! ! D24 D(20,1,16,19) 179.312 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 5.1497 estimate D2E/DX2 ! ! D26 D(1,2,3,14) -172.5732 estimate D2E/DX2 ! ! D27 D(15,2,3,4) 177.9015 estimate D2E/DX2 ! ! D28 D(15,2,3,14) 0.1785 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 8.7631 estimate D2E/DX2 ! ! D30 D(2,3,4,13) -173.5172 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -173.5172 estimate D2E/DX2 ! ! D32 D(14,3,4,13) 4.2025 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 5.1497 estimate D2E/DX2 ! ! D34 D(3,4,5,12) 177.9015 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -172.5732 estimate D2E/DX2 ! ! D36 D(13,4,5,12) 0.1785 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -29.5076 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 92.9832 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -149.2529 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 157.6005 estimate D2E/DX2 ! ! D41 D(12,5,6,7) -79.9086 estimate D2E/DX2 ! ! D42 D(12,5,6,11) 37.8553 estimate D2E/DX2 ! ! D43 D(1,6,7,8) 59.5325 estimate D2E/DX2 ! ! D44 D(1,6,7,9) 179.794 estimate D2E/DX2 ! ! D45 D(1,6,7,10) -60.8001 estimate D2E/DX2 ! ! D46 D(5,6,7,8) -62.3 estimate D2E/DX2 ! ! D47 D(5,6,7,9) 57.9615 estimate D2E/DX2 ! ! D48 D(5,6,7,10) 177.3674 estimate D2E/DX2 ! ! D49 D(11,6,7,8) 179.312 estimate D2E/DX2 ! ! D50 D(11,6,7,9) -60.4265 estimate D2E/DX2 ! ! D51 D(11,6,7,10) 58.9794 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= 117 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 1.509631 3 6 0 1.134818 0.000000 2.224761 4 6 0 2.335793 0.102745 1.634033 5 6 0 2.452211 0.382931 0.327447 6 6 0 1.257432 0.711642 -0.534782 7 6 0 1.069631 2.238832 -0.561608 8 1 0 0.856784 2.640935 0.455573 9 1 0 1.982644 2.750187 -0.945544 10 1 0 0.224386 2.530727 -1.226715 11 1 0 1.454305 0.367443 -1.579015 12 1 0 3.453990 0.494882 -0.120672 13 1 0 3.248836 -0.008922 2.243451 14 1 0 1.080344 -0.124545 3.319763 15 1 0 -0.969336 -0.120878 2.022157 16 6 0 -0.075809 -1.454665 -0.496489 17 1 0 -0.984779 -1.967132 -0.104525 18 1 0 -0.125946 -1.500219 -1.608883 19 1 0 0.813114 -2.042771 -0.171534 20 1 0 -0.907078 0.539594 -0.365656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509631 0.000000 3 C 2.497474 1.341352 0.000000 4 C 2.852463 2.341359 1.342332 0.000000 5 C 2.503436 2.749097 2.341359 1.341352 0.000000 6 C 1.540637 2.503436 2.852463 2.497474 1.509631 7 C 2.543989 3.232106 3.574978 3.314645 2.479176 8 H 2.813567 2.969790 3.190903 3.165223 2.767740 9 H 3.519724 4.185963 4.281725 3.713203 2.728534 10 H 2.821304 3.733968 4.375632 4.305463 3.462896 11 H 2.177913 3.433621 3.834815 3.342269 2.151895 12 H 3.491349 3.851343 3.335344 2.117339 1.103134 13 H 3.948175 3.330692 2.114119 1.103408 2.111690 14 H 3.493348 2.111690 1.103408 2.114119 3.330692 15 H 2.245738 1.103134 2.117339 3.335344 3.851343 16 C 1.538927 2.479176 3.314645 3.574978 3.232106 17 H 2.202345 2.728534 3.713203 4.281725 4.185963 18 H 2.203412 3.462896 4.305463 4.375632 3.733968 19 H 2.205333 2.767740 3.165223 3.190903 2.969790 20 H 1.116985 2.151895 3.342269 3.834815 3.433621 6 7 8 9 10 6 C 0.000000 7 C 1.538927 0.000000 8 H 2.205333 1.114292 0.000000 9 H 2.202345 1.114668 1.800730 0.000000 10 H 2.203412 1.114455 1.800602 1.794072 0.000000 11 H 1.116985 2.164531 3.108915 2.521488 2.513288 12 H 2.245738 2.986797 3.418052 2.816322 3.974712 13 H 3.493348 4.203533 3.992513 4.402910 5.257297 14 H 3.948175 4.544305 3.987661 5.222171 5.334191 15 H 3.491349 4.049871 3.662854 5.075869 4.360177 16 C 2.543989 3.867582 4.306981 4.703154 4.062843 17 H 3.519724 4.703154 4.993930 5.636134 4.790838 18 H 2.821304 4.062843 4.730422 4.790838 4.064150 19 H 2.813567 4.306981 4.725703 4.993930 4.730422 20 H 2.177913 2.614036 2.863784 3.684222 2.446681 11 12 13 14 15 11 H 0.000000 12 H 2.478255 0.000000 13 H 4.239486 2.425898 0.000000 14 H 4.937604 4.225456 2.423670 0.000000 15 H 4.368172 4.953452 4.225456 2.425898 0.000000 16 C 2.614036 4.049871 4.544305 4.203533 2.986797 17 H 3.684222 5.075869 5.222171 4.402910 2.816322 18 H 2.446681 4.360177 5.334191 5.257297 3.974712 19 H 2.863784 3.662854 3.987661 3.992513 3.418052 20 H 2.660452 4.368172 4.937604 4.239486 2.478255 16 17 18 19 20 16 C 0.000000 17 H 1.114668 0.000000 18 H 1.114455 1.794072 0.000000 19 H 1.114292 1.800730 1.800602 0.000000 20 H 2.164531 2.521488 2.513288 3.108915 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 -0.259460 -0.725307 -0.800679 2 6 0 -0.871606 -1.062867 0.537348 3 6 0 -0.457722 -0.490871 1.677850 4 6 0 0.457722 0.490871 1.677850 5 6 0 0.871606 1.062867 0.537348 6 6 0 0.259460 0.725307 -0.800679 7 6 0 -0.871606 1.726224 -1.095894 8 1 0 -1.686084 1.655352 -0.338761 9 1 0 -0.492990 2.774611 -1.091366 10 1 0 -1.322167 1.543115 -2.098629 11 1 0 1.036120 0.834241 -1.596034 12 1 0 1.599492 1.890978 0.573682 13 1 0 0.851899 0.861866 2.639357 14 1 0 -0.851899 -0.861866 2.639357 15 1 0 -1.599492 -1.890978 0.573682 16 6 0 0.871606 -1.726224 -1.095894 17 1 0 0.492990 -2.774611 -1.091366 18 1 0 1.322167 -1.543115 -2.098629 19 1 0 1.686084 -1.655352 -0.338761 20 1 0 -1.036120 -0.834241 -1.596034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3951514 2.3547396 1.6653871 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 372.9825966569 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= 1.07D-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) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.033295249 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19024 -10.19004 -10.17861 -10.17860 -10.17689 Alpha occ. eigenvalues -- -10.17689 -10.17066 -10.16987 -0.85142 -0.77199 Alpha occ. eigenvalues -- -0.74874 -0.69239 -0.63981 -0.58428 -0.58268 Alpha occ. eigenvalues -- -0.50750 -0.45668 -0.44547 -0.43607 -0.42226 Alpha occ. eigenvalues -- -0.39817 -0.38812 -0.37933 -0.36507 -0.34671 Alpha occ. eigenvalues -- -0.33409 -0.31485 -0.31052 -0.30258 -0.19929 Alpha virt. eigenvalues -- -0.02525 0.08310 0.10922 0.11847 0.12538 Alpha virt. eigenvalues -- 0.13230 0.15327 0.16494 0.17079 0.17748 Alpha virt. eigenvalues -- 0.17780 0.17950 0.20105 0.21232 0.23541 Alpha virt. eigenvalues -- 0.25470 0.26831 0.27114 0.29326 0.34570 Alpha virt. eigenvalues -- 0.45906 0.48975 0.50208 0.50844 0.51781 Alpha virt. eigenvalues -- 0.53373 0.54838 0.58938 0.60663 0.62473 Alpha virt. eigenvalues -- 0.62494 0.63303 0.63763 0.65850 0.68423 Alpha virt. eigenvalues -- 0.68891 0.70441 0.75346 0.76489 0.81297 Alpha virt. eigenvalues -- 0.81506 0.82444 0.84740 0.85798 0.86390 Alpha virt. eigenvalues -- 0.86612 0.88851 0.89587 0.90382 0.93207 Alpha virt. eigenvalues -- 0.93454 0.95358 0.96013 0.97100 0.99005 Alpha virt. eigenvalues -- 1.01550 1.02550 1.13955 1.18358 1.20086 Alpha virt. eigenvalues -- 1.21976 1.34382 1.35129 1.41740 1.43579 Alpha virt. eigenvalues -- 1.50666 1.52235 1.53183 1.57726 1.70301 Alpha virt. eigenvalues -- 1.71703 1.74861 1.77366 1.79843 1.86153 Alpha virt. eigenvalues -- 1.87884 1.88550 1.89621 1.94623 1.96008 Alpha virt. eigenvalues -- 1.98710 2.01512 2.03317 2.09906 2.14354 Alpha virt. eigenvalues -- 2.16452 2.16890 2.23476 2.25167 2.25463 Alpha virt. eigenvalues -- 2.30840 2.33631 2.37139 2.41420 2.41985 Alpha virt. eigenvalues -- 2.51313 2.55293 2.61999 2.66115 2.68230 Alpha virt. eigenvalues -- 2.69918 2.73354 2.77232 2.81513 3.00959 Alpha virt. eigenvalues -- 3.27406 4.14776 4.17898 4.19651 4.27865 Alpha virt. eigenvalues -- 4.35681 4.50844 4.50846 4.67880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963100 0.369556 -0.030422 -0.029467 -0.025284 0.367996 2 C 0.369556 5.004576 0.650841 -0.035805 -0.054588 -0.025284 3 C -0.030422 0.650841 4.785182 0.477426 -0.035805 -0.029467 4 C -0.029467 -0.035805 0.477426 4.785182 0.650841 -0.030422 5 C -0.025284 -0.054588 -0.035805 0.650841 5.004576 0.369556 6 C 0.367996 -0.025284 -0.029467 -0.030422 0.369556 4.963100 7 C -0.042955 0.000135 0.000257 -0.006533 -0.053487 0.355574 8 H -0.007022 0.005131 0.001970 0.003169 -0.008213 -0.029832 9 H 0.004735 -0.000136 -0.000004 0.000035 -0.002473 -0.030540 10 H -0.004164 -0.000830 -0.000126 0.000179 0.005823 -0.028535 11 H -0.046886 0.004526 0.000704 0.003849 -0.036814 0.368387 12 H 0.004321 0.000509 0.006123 -0.035582 0.354189 -0.050099 13 H 0.000039 0.007605 -0.052972 0.360482 -0.050140 0.005994 14 H 0.005994 -0.050140 0.360482 -0.052972 0.007605 0.000039 15 H -0.050099 0.354189 -0.035582 0.006123 0.000509 0.004321 16 C 0.355574 -0.053487 -0.006533 0.000257 0.000135 -0.042955 17 H -0.030540 -0.002473 0.000035 -0.000004 -0.000136 0.004735 18 H -0.028535 0.005823 0.000179 -0.000126 -0.000830 -0.004164 19 H -0.029832 -0.008213 0.003169 0.001970 0.005131 -0.007022 20 H 0.368387 -0.036814 0.003849 0.000704 0.004526 -0.046886 7 8 9 10 11 12 1 C -0.042955 -0.007022 0.004735 -0.004164 -0.046886 0.004321 2 C 0.000135 0.005131 -0.000136 -0.000830 0.004526 0.000509 3 C 0.000257 0.001970 -0.000004 -0.000126 0.000704 0.006123 4 C -0.006533 0.003169 0.000035 0.000179 0.003849 -0.035582 5 C -0.053487 -0.008213 -0.002473 0.005823 -0.036814 0.354189 6 C 0.355574 -0.029832 -0.030540 -0.028535 0.368387 -0.050099 7 C 5.137335 0.374183 0.366357 0.356879 -0.045190 0.001006 8 H 0.374183 0.561814 -0.029415 -0.030925 0.005086 -0.000244 9 H 0.366357 -0.029415 0.584896 -0.030739 -0.003197 0.002357 10 H 0.356879 -0.030925 -0.030739 0.594092 -0.002901 -0.000151 11 H -0.045190 0.005086 -0.003197 -0.002901 0.635619 -0.005107 12 H 0.001006 -0.000244 0.002357 -0.000151 -0.005107 0.612583 13 H -0.000143 -0.000060 -0.000014 0.000006 -0.000156 -0.008892 14 H -0.000030 0.000015 -0.000001 -0.000001 0.000015 -0.000227 15 H 0.000002 -0.000226 0.000007 -0.000009 -0.000167 0.000014 16 C 0.005965 0.000130 -0.000167 -0.000254 -0.007751 0.000002 17 H -0.000167 0.000004 0.000002 -0.000007 0.000099 0.000007 18 H -0.000254 -0.000004 -0.000007 0.000074 0.006219 -0.000009 19 H 0.000130 -0.000002 0.000004 -0.000004 -0.000191 -0.000226 20 H -0.007751 -0.000191 0.000099 0.006219 0.000793 -0.000167 13 14 15 16 17 18 1 C 0.000039 0.005994 -0.050099 0.355574 -0.030540 -0.028535 2 C 0.007605 -0.050140 0.354189 -0.053487 -0.002473 0.005823 3 C -0.052972 0.360482 -0.035582 -0.006533 0.000035 0.000179 4 C 0.360482 -0.052972 0.006123 0.000257 -0.000004 -0.000126 5 C -0.050140 0.007605 0.000509 0.000135 -0.000136 -0.000830 6 C 0.005994 0.000039 0.004321 -0.042955 0.004735 -0.004164 7 C -0.000143 -0.000030 0.000002 0.005965 -0.000167 -0.000254 8 H -0.000060 0.000015 -0.000226 0.000130 0.000004 -0.000004 9 H -0.000014 -0.000001 0.000007 -0.000167 0.000002 -0.000007 10 H 0.000006 -0.000001 -0.000009 -0.000254 -0.000007 0.000074 11 H -0.000156 0.000015 -0.000167 -0.007751 0.000099 0.006219 12 H -0.008892 -0.000227 0.000014 0.000002 0.000007 -0.000009 13 H 0.627771 -0.008657 -0.000227 -0.000030 -0.000001 -0.000001 14 H -0.008657 0.627771 -0.008892 -0.000143 -0.000014 0.000006 15 H -0.000227 -0.008892 0.612583 0.001006 0.002357 -0.000151 16 C -0.000030 -0.000143 0.001006 5.137335 0.366357 0.356879 17 H -0.000001 -0.000014 0.002357 0.366357 0.584896 -0.030739 18 H -0.000001 0.000006 -0.000151 0.356879 -0.030739 0.594092 19 H 0.000015 -0.000060 -0.000244 0.374183 -0.029415 -0.030925 20 H 0.000015 -0.000156 -0.005107 -0.045190 -0.003197 -0.002901 19 20 1 C -0.029832 0.368387 2 C -0.008213 -0.036814 3 C 0.003169 0.003849 4 C 0.001970 0.000704 5 C 0.005131 0.004526 6 C -0.007022 -0.046886 7 C 0.000130 -0.007751 8 H -0.000002 -0.000191 9 H 0.000004 0.000099 10 H -0.000004 0.006219 11 H -0.000191 0.000793 12 H -0.000226 -0.000167 13 H 0.000015 0.000015 14 H -0.000060 -0.000156 15 H -0.000244 -0.005107 16 C 0.374183 -0.045190 17 H -0.029415 -0.003197 18 H -0.030925 -0.002901 19 H 0.561814 0.005086 20 H 0.005086 0.635619 Mulliken charges: 1 1 C -0.114496 2 C -0.135119 3 C -0.099305 4 C -0.099305 5 C -0.135119 6 C -0.114496 7 C -0.441313 8 H 0.154632 9 H 0.138201 10 H 0.135375 11 H 0.123065 12 H 0.119594 13 H 0.119366 14 H 0.119366 15 H 0.119594 16 C -0.441313 17 H 0.138201 18 H 0.135375 19 H 0.154632 20 H 0.123065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008568 2 C -0.015525 3 C 0.020061 4 C 0.020061 5 C -0.015525 6 C 0.008568 7 C -0.013104 16 C -0.013104 Electronic spatial extent (au): = 912.2525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.2487 Tot= 0.2487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4737 YY= -49.8161 ZZ= -48.0028 XY= 2.0850 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0428 YY= -0.3852 ZZ= 1.4281 XY= 2.0850 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0550 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5983 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.4934 XYZ= 1.1499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.3022 YYYY= -515.1859 ZZZZ= -470.5657 XXXY= 18.2599 XXXZ= -0.0000 YYYX= 25.5048 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -124.2119 XXZZ= -123.2141 YYZZ= -172.5122 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 9.4644 N-N= 3.729825966569D+02 E-N=-1.467376959974D+03 KE= 3.090276959499D+02 Symmetry A KE= 1.573410615974D+02 Symmetry B KE= 1.516866343525D+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 -0.006915828 0.001851456 -0.002127976 2 6 -0.024412049 -0.003804422 0.006408448 3 6 -0.084690166 -0.009816956 0.057665585 4 6 0.097642085 0.006253583 -0.031953598 5 6 0.020168832 0.004971829 -0.014832030 6 6 0.002271449 -0.000573680 -0.007091985 7 6 0.000749033 0.015728982 -0.002887134 8 1 0.002565796 -0.005108819 -0.010323079 9 1 -0.008977663 -0.004988996 0.004533137 10 1 0.007244950 -0.003614246 0.006120526 11 1 -0.003047763 0.003410306 0.009640892 12 1 -0.008781741 -0.000718063 0.002981717 13 1 -0.006370312 -0.000718119 -0.006277469 14 1 -0.001058809 0.002762042 -0.008470728 15 1 0.007719314 0.001010361 -0.005090834 16 6 -0.004460615 -0.014707840 -0.004481053 17 1 0.009533432 0.004836091 -0.003429832 18 1 0.000883844 0.001377827 0.010016652 19 1 -0.009152605 0.006921003 -0.002752970 20 1 0.009088816 -0.005072340 0.002351730 ------------------------------------------------------------------- Cartesian Forces: Max 0.097642085 RMS 0.020171666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100358576 RMS 0.010880692 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00251 0.00565 0.01354 0.01527 Eigenvalues --- 0.01594 0.02643 0.02858 0.02862 0.04202 Eigenvalues --- 0.04349 0.04586 0.05363 0.05363 0.05386 Eigenvalues --- 0.05419 0.05419 0.05623 0.06315 0.12441 Eigenvalues --- 0.15144 0.15897 0.15988 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.17144 0.19929 0.22001 0.27289 Eigenvalues --- 0.28614 0.28614 0.30118 0.30802 0.31871 Eigenvalues --- 0.31871 0.32111 0.32111 0.32133 0.32133 Eigenvalues --- 0.32150 0.32150 0.33308 0.33308 0.33338 Eigenvalues --- 0.33338 0.52310 0.53556 0.56793 RFO step: Lambda=-2.54067132D-02 EMin= 2.51011448D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02917387 RMS(Int)= 0.00029370 Iteration 2 RMS(Cart)= 0.00035626 RMS(Int)= 0.00009053 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009053 ClnCor: largest displacement from symmetrization is 5.94D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85279 0.00663 0.00000 0.00961 0.00961 2.86240 R2 2.91138 0.01565 0.00000 0.03170 0.03173 2.94311 R3 2.90815 0.00185 0.00000 0.00595 0.00595 2.91410 R4 2.11080 -0.01060 0.00000 -0.03081 -0.03081 2.07999 R5 2.53479 0.00623 0.00000 0.01652 0.01651 2.55129 R6 2.08462 -0.00926 0.00000 -0.02581 -0.02581 2.05882 R7 2.53664 0.10036 0.00000 0.18142 0.18140 2.71804 R8 2.08514 -0.00867 0.00000 -0.02417 -0.02417 2.06097 R9 2.53479 0.00623 0.00000 0.01652 0.01651 2.55129 R10 2.08514 -0.00867 0.00000 -0.02417 -0.02417 2.06097 R11 2.85279 0.00663 0.00000 0.00961 0.00961 2.86240 R12 2.08462 -0.00926 0.00000 -0.02581 -0.02581 2.05882 R13 2.90815 0.00185 0.00000 0.00595 0.00595 2.91410 R14 2.11080 -0.01060 0.00000 -0.03081 -0.03081 2.07999 R15 2.10571 -0.01176 0.00000 -0.03389 -0.03389 2.07182 R16 2.10642 -0.01120 0.00000 -0.03233 -0.03233 2.07408 R17 2.10601 -0.01009 0.00000 -0.02911 -0.02911 2.07690 R18 2.10642 -0.01120 0.00000 -0.03233 -0.03233 2.07408 R19 2.10601 -0.01009 0.00000 -0.02911 -0.02911 2.07690 R20 2.10571 -0.01176 0.00000 -0.03389 -0.03389 2.07182 A1 1.92529 0.01021 0.00000 0.02608 0.02614 1.95143 A2 1.89929 -0.00170 0.00000 -0.00078 -0.00126 1.89803 A3 1.90430 -0.00438 0.00000 -0.00664 -0.00652 1.89778 A4 1.94426 -0.00356 0.00000 0.00844 0.00824 1.95249 A5 1.90289 -0.00248 0.00000 -0.01642 -0.01641 1.88648 A6 1.88706 0.00169 0.00000 -0.01170 -0.01169 1.87537 A7 2.13311 -0.00179 0.00000 -0.02392 -0.02395 2.10916 A8 2.05399 -0.00005 0.00000 0.00743 0.00742 2.06141 A9 2.08945 0.00203 0.00000 0.01756 0.01755 2.10700 A10 2.12035 -0.00768 0.00000 -0.00365 -0.00367 2.11668 A11 2.07981 0.00241 0.00000 -0.00594 -0.00595 2.07385 A12 2.08235 0.00532 0.00000 0.00992 0.00991 2.09226 A13 2.12035 -0.00768 0.00000 -0.00365 -0.00367 2.11668 A14 2.08235 0.00532 0.00000 0.00992 0.00991 2.09226 A15 2.07981 0.00241 0.00000 -0.00594 -0.00595 2.07385 A16 2.13311 -0.00179 0.00000 -0.02392 -0.02395 2.10916 A17 2.08945 0.00203 0.00000 0.01756 0.01755 2.10700 A18 2.05399 -0.00005 0.00000 0.00743 0.00742 2.06141 A19 1.92529 0.01021 0.00000 0.02608 0.02614 1.95143 A20 1.94426 -0.00356 0.00000 0.00844 0.00824 1.95249 A21 1.90289 -0.00248 0.00000 -0.01642 -0.01641 1.88648 A22 1.89929 -0.00170 0.00000 -0.00078 -0.00126 1.89803 A23 1.90430 -0.00438 0.00000 -0.00664 -0.00652 1.89778 A24 1.88706 0.00169 0.00000 -0.01170 -0.01169 1.87537 A25 1.94497 -0.00141 0.00000 -0.00912 -0.00914 1.93583 A26 1.94046 0.00073 0.00000 0.00485 0.00486 1.94532 A27 1.94215 -0.00112 0.00000 -0.00546 -0.00548 1.93667 A28 1.88109 0.00016 0.00000 -0.00028 -0.00027 1.88082 A29 1.88116 0.00104 0.00000 0.00389 0.00384 1.88500 A30 1.87079 0.00073 0.00000 0.00683 0.00684 1.87763 A31 1.94046 0.00073 0.00000 0.00485 0.00486 1.94532 A32 1.94215 -0.00112 0.00000 -0.00546 -0.00548 1.93667 A33 1.94497 -0.00141 0.00000 -0.00912 -0.00914 1.93583 A34 1.87079 0.00073 0.00000 0.00683 0.00684 1.87763 A35 1.88109 0.00016 0.00000 -0.00028 -0.00027 1.88082 A36 1.88116 0.00104 0.00000 0.00389 0.00384 1.88500 D1 -0.51501 0.00229 0.00000 0.00208 0.00194 -0.51306 D2 2.75065 0.00038 0.00000 -0.00922 -0.00924 2.74140 D3 1.62286 0.00328 0.00000 0.02875 0.02868 1.65154 D4 -1.39467 0.00137 0.00000 0.01745 0.01749 -1.37718 D5 -2.60495 0.00185 0.00000 0.01049 0.01035 -2.59461 D6 0.66070 -0.00006 0.00000 -0.00082 -0.00084 0.65986 D7 0.66584 0.00446 0.00000 0.02314 0.02323 0.68907 D8 -1.44539 0.00205 0.00000 0.00079 0.00074 -1.44465 D9 2.75665 0.00375 0.00000 0.02063 0.02063 2.77728 D10 -1.44539 0.00205 0.00000 0.00079 0.00074 -1.44465 D11 2.72655 -0.00036 0.00000 -0.02156 -0.02174 2.70481 D12 0.64541 0.00134 0.00000 -0.00172 -0.00186 0.64355 D13 2.75665 0.00375 0.00000 0.02063 0.02063 2.77728 D14 0.64541 0.00134 0.00000 -0.00172 -0.00186 0.64355 D15 -1.43574 0.00304 0.00000 0.01811 0.01803 -1.41771 D16 1.01162 -0.00517 0.00000 -0.02167 -0.02166 0.98996 D17 3.09565 -0.00452 0.00000 -0.01345 -0.01345 3.08219 D18 -1.08734 -0.00491 0.00000 -0.01845 -0.01842 -1.10576 D19 3.13800 0.00418 0.00000 0.01591 0.01593 -3.12926 D20 -1.06116 0.00483 0.00000 0.02414 0.02414 -1.03702 D21 1.03904 0.00444 0.00000 0.01914 0.01917 1.05821 D22 -1.05464 0.00005 0.00000 -0.00670 -0.00674 -1.06138 D23 1.02939 0.00071 0.00000 0.00152 0.00148 1.03086 D24 3.12959 0.00031 0.00000 -0.00348 -0.00349 3.12609 D25 0.08988 -0.00025 0.00000 -0.00603 -0.00600 0.08388 D26 -3.01197 -0.00181 0.00000 -0.01597 -0.01584 -3.02781 D27 3.10497 0.00155 0.00000 0.00472 0.00468 3.10964 D28 0.00312 -0.00001 0.00000 -0.00522 -0.00516 -0.00204 D29 0.15294 -0.00154 0.00000 0.00621 0.00633 0.15928 D30 -3.02845 -0.00004 0.00000 0.01581 0.01592 -3.01253 D31 -3.02845 -0.00004 0.00000 0.01581 0.01592 -3.01253 D32 0.07335 0.00146 0.00000 0.02541 0.02550 0.09884 D33 0.08988 -0.00025 0.00000 -0.00603 -0.00600 0.08388 D34 3.10497 0.00155 0.00000 0.00472 0.00468 3.10964 D35 -3.01197 -0.00181 0.00000 -0.01597 -0.01584 -3.02781 D36 0.00312 -0.00001 0.00000 -0.00522 -0.00516 -0.00204 D37 -0.51501 0.00229 0.00000 0.00208 0.00194 -0.51306 D38 1.62286 0.00328 0.00000 0.02875 0.02868 1.65154 D39 -2.60495 0.00185 0.00000 0.01049 0.01035 -2.59461 D40 2.75065 0.00038 0.00000 -0.00922 -0.00924 2.74140 D41 -1.39467 0.00137 0.00000 0.01745 0.01749 -1.37718 D42 0.66070 -0.00006 0.00000 -0.00082 -0.00084 0.65986 D43 1.03904 0.00444 0.00000 0.01914 0.01917 1.05821 D44 3.13800 0.00418 0.00000 0.01591 0.01593 -3.12926 D45 -1.06116 0.00483 0.00000 0.02414 0.02414 -1.03702 D46 -1.08734 -0.00491 0.00000 -0.01845 -0.01842 -1.10576 D47 1.01162 -0.00517 0.00000 -0.02167 -0.02166 0.98996 D48 3.09565 -0.00452 0.00000 -0.01345 -0.01345 3.08219 D49 3.12959 0.00031 0.00000 -0.00348 -0.00349 3.12609 D50 -1.05464 0.00005 0.00000 -0.00670 -0.00674 -1.06138 D51 1.02939 0.00071 0.00000 0.00152 0.00148 1.03086 Item Value Threshold Converged? Maximum Force 0.100359 0.000450 NO RMS Force 0.010881 0.000300 NO Maximum Displacement 0.093649 0.001800 NO RMS Displacement 0.029147 0.001200 NO Predicted change in Energy=-1.348439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000933 -0.009414 0.013818 2 6 0 -0.042604 -0.018727 1.527880 3 6 0 1.096064 -0.010263 2.253205 4 6 0 2.382734 0.110756 1.621842 5 6 0 2.494327 0.401792 0.308229 6 6 0 1.268839 0.717661 -0.524101 7 6 0 1.079227 2.247452 -0.566403 8 1 0 0.882919 2.645368 0.436158 9 1 0 1.971796 2.751992 -0.958056 10 1 0 0.233021 2.521067 -1.212143 11 1 0 1.445360 0.378272 -1.556167 12 1 0 3.473567 0.520550 -0.154315 13 1 0 3.291401 -0.005746 2.213615 14 1 0 1.030787 -0.125797 3.335718 15 1 0 -1.010550 -0.140592 2.012846 16 6 0 -0.086320 -1.463033 -0.493510 17 1 0 -0.988356 -1.964968 -0.120650 18 1 0 -0.118546 -1.494971 -1.591623 19 1 0 0.781545 -2.045710 -0.162905 20 1 0 -0.884803 0.525097 -0.362044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514716 0.000000 3 C 2.492823 1.350086 0.000000 4 C 2.876309 2.430609 1.438327 0.000000 5 C 2.544166 2.846121 2.430609 1.350086 0.000000 6 C 1.557428 2.544166 2.876309 2.492823 1.514716 7 C 2.567648 3.283306 3.612167 3.324607 2.484743 8 H 2.829158 3.024212 3.224821 3.174831 2.765255 9 H 3.529051 4.232561 4.325409 3.714952 2.720286 10 H 2.821379 3.746232 4.377341 4.296782 3.452008 11 H 2.168299 3.447171 3.845033 3.324150 2.139359 12 H 3.516862 3.934979 3.424973 2.124284 1.089478 13 H 3.958067 3.403819 2.195698 1.090616 2.105210 14 H 3.479822 2.105210 1.090616 2.195698 3.403819 15 H 2.244197 1.089478 2.124284 3.424973 3.934979 16 C 1.542077 2.484743 3.324607 3.612167 3.283306 17 H 2.195670 2.720286 3.714952 4.325409 4.232561 18 H 2.190570 3.452008 4.296782 4.377341 3.746232 19 H 2.187942 2.765255 3.174831 3.224821 3.024212 20 H 1.100683 2.139359 3.324150 3.845033 3.447171 6 7 8 9 10 6 C 0.000000 7 C 1.542077 0.000000 8 H 2.187942 1.096359 0.000000 9 H 2.195670 1.097557 1.772246 0.000000 10 H 2.190570 1.099050 1.776151 1.772350 0.000000 11 H 1.100683 2.146513 3.070085 2.503880 2.485898 12 H 2.244197 2.980750 3.402201 2.807249 3.952494 13 H 3.479822 4.207031 3.998568 4.405221 5.241592 14 H 3.958067 4.567407 4.013561 5.253919 5.322157 15 H 3.516862 4.089309 3.719240 5.107611 4.362506 16 C 2.567648 3.889924 4.322345 4.713606 4.060968 17 H 3.529051 4.713606 5.006686 5.631471 4.775733 18 H 2.821379 4.060968 4.717757 4.775733 4.049217 19 H 2.829158 4.322345 4.730261 5.006686 4.717757 20 H 2.168299 2.620246 2.873590 3.670757 2.440512 11 12 13 14 15 11 H 0.000000 12 H 2.469627 0.000000 13 H 4.215043 2.432543 0.000000 14 H 4.935229 4.308744 2.526639 0.000000 15 H 4.363321 5.024043 4.308744 2.432543 0.000000 16 C 2.620246 4.089309 4.567407 4.207031 2.980750 17 H 3.670757 5.107611 5.253919 4.405221 2.807249 18 H 2.440512 4.362506 5.322157 5.241592 3.952494 19 H 2.873590 3.719240 4.013561 3.998568 3.402201 20 H 2.622432 4.363321 4.935229 4.215043 2.469627 16 17 18 19 20 16 C 0.000000 17 H 1.097557 0.000000 18 H 1.099050 1.772350 0.000000 19 H 1.096359 1.772246 1.776151 0.000000 20 H 2.146513 2.503880 2.485898 3.070085 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 -0.719119 -0.298768 -0.790428 2 6 0 -1.421028 -0.076027 0.533232 3 6 0 -0.719119 0.007983 1.683449 4 6 0 0.719119 -0.007983 1.683449 5 6 0 1.421028 0.076027 0.533232 6 6 0 0.719119 0.298768 -0.790428 7 6 0 0.713552 1.809342 -1.100488 8 1 0 0.137432 2.361134 -0.348416 9 1 0 1.731009 2.220804 -1.111091 10 1 0 0.265212 2.007163 -2.084241 11 1 0 1.296012 -0.199095 -1.584676 12 1 0 2.510301 0.092942 0.545881 13 1 0 1.261859 -0.060728 2.627957 14 1 0 -1.261859 0.060728 2.627957 15 1 0 -2.510301 -0.092942 0.545881 16 6 0 -0.713552 -1.809342 -1.100488 17 1 0 -1.731009 -2.220804 -1.111091 18 1 0 -0.265212 -2.007163 -2.084241 19 1 0 -0.137432 -2.361134 -0.348416 20 1 0 -1.296012 0.199095 -1.584676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3771114 2.2839139 1.6390213 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 370.1248636996 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= 1.22D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/611205/Gau-30314.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.913397 0.000000 -0.000000 0.407070 Ang= 48.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.046690668 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426600 0.000770485 0.000126539 2 6 0.005528798 -0.000857061 0.000945443 3 6 -0.021251895 -0.002020981 0.007589500 4 6 0.019007655 0.002638423 -0.012044737 5 6 -0.002482359 0.000018915 0.005102309 6 6 -0.000240888 -0.000821579 0.000242132 7 6 -0.001108340 0.003008807 -0.001255597 8 1 0.000253809 -0.000665601 -0.000333338 9 1 -0.000320417 -0.000957637 0.000505416 10 1 0.000479585 -0.000675759 0.000413088 11 1 -0.001396606 -0.000230808 0.000647980 12 1 -0.000855814 -0.000078812 0.000494796 13 1 -0.002732618 -0.001642643 0.000968610 14 1 0.002589967 0.001681890 -0.001251799 15 1 0.000914870 0.000062565 -0.000377558 16 6 -0.000657267 -0.002523047 -0.002249465 17 1 0.000697718 0.000853833 0.000243597 18 1 0.000112665 0.000512817 0.000762639 19 1 -0.000343433 0.000690259 0.000155418 20 1 0.001377971 0.000235935 -0.000684975 ------------------------------------------------------------------- Cartesian Forces: Max 0.021251895 RMS 0.004379632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014266478 RMS 0.001761632 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-02 DEPred=-1.35D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4329D-01 Trust test= 9.93D-01 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00251 0.00555 0.01339 0.01534 Eigenvalues --- 0.01595 0.02629 0.02852 0.02861 0.03986 Eigenvalues --- 0.04418 0.04643 0.05267 0.05404 0.05404 Eigenvalues --- 0.05447 0.05449 0.05662 0.06267 0.13074 Eigenvalues --- 0.15202 0.15898 0.15953 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16116 0.17542 0.20265 0.22000 0.27369 Eigenvalues --- 0.28590 0.28614 0.30234 0.30772 0.31871 Eigenvalues --- 0.31904 0.32111 0.32114 0.32132 0.32133 Eigenvalues --- 0.32150 0.32416 0.33162 0.33308 0.33338 Eigenvalues --- 0.33360 0.48128 0.53721 0.56500 RFO step: Lambda=-1.00741873D-03 EMin= 2.51009668D-03 Quartic linear search produced a step of 0.15454. Iteration 1 RMS(Cart)= 0.01867507 RMS(Int)= 0.00016833 Iteration 2 RMS(Cart)= 0.00024809 RMS(Int)= 0.00004819 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004819 ClnCor: largest displacement from symmetrization is 1.04D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86240 0.00058 0.00149 0.00025 0.00175 2.86415 R2 2.94311 -0.00225 0.00490 -0.01442 -0.00948 2.93363 R3 2.91410 0.00081 0.00092 0.00267 0.00359 2.91769 R4 2.07999 -0.00076 -0.00476 0.00030 -0.00446 2.07553 R5 2.55129 -0.00495 0.00255 -0.01119 -0.00866 2.54263 R6 2.05882 -0.00099 -0.00399 -0.00083 -0.00482 2.05399 R7 2.71804 0.01427 0.02803 0.01036 0.03835 2.75640 R8 2.06097 -0.00158 -0.00374 -0.00303 -0.00677 2.05420 R9 2.55129 -0.00495 0.00255 -0.01119 -0.00866 2.54263 R10 2.06097 -0.00158 -0.00374 -0.00303 -0.00677 2.05420 R11 2.86240 0.00058 0.00149 0.00025 0.00175 2.86415 R12 2.05882 -0.00099 -0.00399 -0.00083 -0.00482 2.05399 R13 2.91410 0.00081 0.00092 0.00267 0.00359 2.91769 R14 2.07999 -0.00076 -0.00476 0.00030 -0.00446 2.07553 R15 2.07182 -0.00059 -0.00524 0.00123 -0.00401 2.06781 R16 2.07408 -0.00088 -0.00500 0.00004 -0.00495 2.06913 R17 2.07690 -0.00078 -0.00450 0.00008 -0.00441 2.07249 R18 2.07408 -0.00088 -0.00500 0.00004 -0.00495 2.06913 R19 2.07690 -0.00078 -0.00450 0.00008 -0.00441 2.07249 R20 2.07182 -0.00059 -0.00524 0.00123 -0.00401 2.06781 A1 1.95143 0.00038 0.00404 -0.00005 0.00394 1.95537 A2 1.89803 0.00023 -0.00019 0.00935 0.00910 1.90713 A3 1.89778 0.00018 -0.00101 0.00735 0.00634 1.90412 A4 1.95249 -0.00012 0.00127 0.00149 0.00263 1.95512 A5 1.88648 -0.00075 -0.00254 -0.01498 -0.01750 1.86899 A6 1.87537 0.00007 -0.00181 -0.00326 -0.00512 1.87025 A7 2.10916 0.00157 -0.00370 0.00993 0.00617 2.11533 A8 2.06141 -0.00067 0.00115 -0.00290 -0.00185 2.05956 A9 2.10700 -0.00086 0.00271 -0.00480 -0.00219 2.10481 A10 2.11668 -0.00199 -0.00057 -0.00634 -0.00698 2.10971 A11 2.07385 0.00365 -0.00092 0.02290 0.02200 2.09585 A12 2.09226 -0.00166 0.00153 -0.01636 -0.01481 2.07745 A13 2.11668 -0.00199 -0.00057 -0.00634 -0.00698 2.10971 A14 2.09226 -0.00166 0.00153 -0.01636 -0.01481 2.07745 A15 2.07385 0.00365 -0.00092 0.02290 0.02200 2.09585 A16 2.10916 0.00157 -0.00370 0.00993 0.00617 2.11533 A17 2.10700 -0.00086 0.00271 -0.00480 -0.00219 2.10481 A18 2.06141 -0.00067 0.00115 -0.00290 -0.00185 2.05956 A19 1.95143 0.00038 0.00404 -0.00005 0.00394 1.95537 A20 1.95249 -0.00012 0.00127 0.00149 0.00263 1.95512 A21 1.88648 -0.00075 -0.00254 -0.01498 -0.01750 1.86899 A22 1.89803 0.00023 -0.00019 0.00935 0.00910 1.90713 A23 1.89778 0.00018 -0.00101 0.00735 0.00634 1.90412 A24 1.87537 0.00007 -0.00181 -0.00326 -0.00512 1.87025 A25 1.93583 -0.00051 -0.00141 -0.00378 -0.00521 1.93062 A26 1.94532 -0.00072 0.00075 -0.00569 -0.00495 1.94037 A27 1.93667 -0.00038 -0.00085 -0.00135 -0.00221 1.93446 A28 1.88082 0.00049 -0.00004 0.00169 0.00162 1.88244 A29 1.88500 0.00052 0.00059 0.00377 0.00435 1.88935 A30 1.87763 0.00069 0.00106 0.00601 0.00706 1.88469 A31 1.94532 -0.00072 0.00075 -0.00569 -0.00495 1.94037 A32 1.93667 -0.00038 -0.00085 -0.00135 -0.00221 1.93446 A33 1.93583 -0.00051 -0.00141 -0.00378 -0.00521 1.93062 A34 1.87763 0.00069 0.00106 0.00601 0.00706 1.88469 A35 1.88082 0.00049 -0.00004 0.00169 0.00162 1.88244 A36 1.88500 0.00052 0.00059 0.00377 0.00435 1.88935 D1 -0.51306 -0.00013 0.00030 0.01445 0.01478 -0.49829 D2 2.74140 -0.00040 -0.00143 -0.00758 -0.00904 2.73237 D3 1.65154 0.00014 0.00443 0.02297 0.02746 1.67900 D4 -1.37718 -0.00013 0.00270 0.00094 0.00364 -1.37353 D5 -2.59461 0.00045 0.00160 0.02828 0.02995 -2.56465 D6 0.65986 0.00018 -0.00013 0.00625 0.00614 0.66600 D7 0.68907 0.00031 0.00359 -0.01437 -0.01065 0.67842 D8 -1.44465 -0.00018 0.00012 -0.02756 -0.02738 -1.47203 D9 2.77728 0.00028 0.00319 -0.01501 -0.01177 2.76550 D10 -1.44465 -0.00018 0.00012 -0.02756 -0.02738 -1.47203 D11 2.70481 -0.00067 -0.00336 -0.04076 -0.04412 2.66070 D12 0.64355 -0.00021 -0.00029 -0.02821 -0.02850 0.61505 D13 2.77728 0.00028 0.00319 -0.01501 -0.01177 2.76550 D14 0.64355 -0.00021 -0.00029 -0.02821 -0.02850 0.61505 D15 -1.41771 0.00025 0.00279 -0.01565 -0.01289 -1.43060 D16 0.98996 -0.00019 -0.00335 -0.00861 -0.01197 0.97799 D17 3.08219 -0.00006 -0.00208 -0.00572 -0.00782 3.07438 D18 -1.10576 0.00001 -0.00285 -0.00438 -0.00725 -1.11301 D19 -3.12926 0.00037 0.00246 -0.00099 0.00149 -3.12777 D20 -1.03702 0.00050 0.00373 0.00190 0.00564 -1.03138 D21 1.05821 0.00057 0.00296 0.00324 0.00620 1.06442 D22 -1.06138 -0.00057 -0.00104 -0.02048 -0.02150 -1.08288 D23 1.03086 -0.00044 0.00023 -0.01759 -0.01735 1.01351 D24 3.12609 -0.00037 -0.00054 -0.01625 -0.01678 3.10931 D25 0.08388 -0.00040 -0.00093 -0.02066 -0.02158 0.06230 D26 -3.02781 -0.00053 -0.00245 -0.02849 -0.03106 -3.05887 D27 3.10964 -0.00011 0.00072 0.00211 0.00289 3.11253 D28 -0.00204 -0.00024 -0.00080 -0.00573 -0.00659 -0.00864 D29 0.15928 0.00051 0.00098 0.02313 0.02410 0.18338 D30 -3.01253 0.00074 0.00246 0.03172 0.03411 -2.97842 D31 -3.01253 0.00074 0.00246 0.03172 0.03411 -2.97842 D32 0.09884 0.00096 0.00394 0.04030 0.04412 0.14296 D33 0.08388 -0.00040 -0.00093 -0.02066 -0.02158 0.06230 D34 3.10964 -0.00011 0.00072 0.00211 0.00289 3.11253 D35 -3.02781 -0.00053 -0.00245 -0.02849 -0.03106 -3.05887 D36 -0.00204 -0.00024 -0.00080 -0.00573 -0.00659 -0.00864 D37 -0.51306 -0.00013 0.00030 0.01445 0.01478 -0.49829 D38 1.65154 0.00014 0.00443 0.02297 0.02746 1.67900 D39 -2.59461 0.00045 0.00160 0.02828 0.02995 -2.56465 D40 2.74140 -0.00040 -0.00143 -0.00758 -0.00904 2.73237 D41 -1.37718 -0.00013 0.00270 0.00094 0.00364 -1.37353 D42 0.65986 0.00018 -0.00013 0.00625 0.00614 0.66600 D43 1.05821 0.00057 0.00296 0.00324 0.00620 1.06442 D44 -3.12926 0.00037 0.00246 -0.00099 0.00149 -3.12777 D45 -1.03702 0.00050 0.00373 0.00190 0.00564 -1.03138 D46 -1.10576 0.00001 -0.00285 -0.00438 -0.00725 -1.11301 D47 0.98996 -0.00019 -0.00335 -0.00861 -0.01197 0.97799 D48 3.08219 -0.00006 -0.00208 -0.00572 -0.00782 3.07438 D49 3.12609 -0.00037 -0.00054 -0.01625 -0.01678 3.10931 D50 -1.06138 -0.00057 -0.00104 -0.02048 -0.02150 -1.08288 D51 1.03086 -0.00044 0.00023 -0.01759 -0.01735 1.01351 Item Value Threshold Converged? Maximum Force 0.014266 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.054181 0.001800 NO RMS Displacement 0.018628 0.001200 NO Predicted change in Energy=-5.922455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009995 -0.012413 0.023849 2 6 0 -0.035622 -0.033875 1.538655 3 6 0 1.093349 -0.012664 2.270329 4 6 0 2.398183 0.109653 1.629996 5 6 0 2.500317 0.413371 0.323207 6 6 0 1.271658 0.717391 -0.510547 7 6 0 1.069484 2.246435 -0.581373 8 1 0 0.865780 2.654624 0.413236 9 1 0 1.961892 2.745670 -0.972855 10 1 0 0.226041 2.498525 -1.235464 11 1 0 1.437840 0.364640 -1.537318 12 1 0 3.475172 0.529865 -0.143157 13 1 0 3.294714 -0.029693 2.228710 14 1 0 1.043367 -0.106223 3.352176 15 1 0 -1.003706 -0.152232 2.018461 16 6 0 -0.092197 -1.457718 -0.509549 17 1 0 -0.993419 -1.954528 -0.135565 18 1 0 -0.130334 -1.467266 -1.605558 19 1 0 0.772695 -2.047815 -0.191576 20 1 0 -0.863869 0.535039 -0.354261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515644 0.000000 3 C 2.494059 1.345501 0.000000 4 C 2.880633 2.439743 1.458622 0.000000 5 C 2.544132 2.847512 2.439743 1.345501 0.000000 6 C 1.552412 2.544132 2.880633 2.494059 1.515644 7 C 2.567333 3.303875 3.638173 3.349840 2.495129 8 H 2.827910 3.050757 3.258068 3.210240 2.775433 9 H 3.522831 4.245423 4.345229 3.730117 2.722002 10 H 2.817331 3.765270 4.398736 4.316917 3.456827 11 H 2.148989 3.433877 3.841772 3.319512 2.143079 12 H 3.511325 3.933442 3.433997 2.116732 1.086926 13 H 3.956146 3.401078 2.201824 1.087035 2.111472 14 H 3.486319 2.111472 1.087035 2.201824 3.401078 15 H 2.241789 1.086926 2.116732 3.433997 3.933442 16 C 1.543977 2.495129 3.349840 3.638173 3.303875 17 H 2.191818 2.722002 3.730117 4.345229 4.245423 18 H 2.188894 3.456827 4.316917 4.398736 3.765270 19 H 2.184258 2.775433 3.210240 3.258068 3.050757 20 H 1.098321 2.143079 3.319512 3.841772 3.433877 6 7 8 9 10 6 C 0.000000 7 C 1.543977 0.000000 8 H 2.184258 1.094239 0.000000 9 H 2.191818 1.094936 1.769463 0.000000 10 H 2.188894 1.096714 1.775343 1.772913 0.000000 11 H 1.098321 2.142585 3.062016 2.502510 2.472456 12 H 2.241789 2.987637 3.410733 2.808595 3.952924 13 H 3.486319 4.246053 4.049843 4.441742 5.273437 14 H 3.956146 4.583502 4.036234 5.261452 5.338462 15 H 3.511325 4.100104 3.734992 5.112786 4.373422 16 C 2.567333 3.882707 4.322107 4.701320 4.034859 17 H 3.522831 4.701320 5.000209 5.614872 4.746214 18 H 2.817331 4.034859 4.696567 4.746214 3.998933 19 H 2.827910 4.322107 4.742088 5.000209 4.696567 20 H 2.148989 2.591971 2.841369 3.640670 2.412406 11 12 13 14 15 11 H 0.000000 12 H 2.474208 0.000000 13 H 4.217398 2.443649 0.000000 14 H 4.927928 4.305303 2.517260 0.000000 15 H 4.344176 5.019780 4.305303 2.443649 0.000000 16 C 2.591971 4.100104 4.583502 4.246053 2.987637 17 H 3.640670 5.112786 5.261452 4.441742 2.808595 18 H 2.412406 4.373422 5.338462 5.273437 3.952924 19 H 2.841369 3.734992 4.036234 4.049843 3.410733 20 H 2.593555 4.344176 4.927928 4.217398 2.474208 16 17 18 19 20 16 C 0.000000 17 H 1.094936 0.000000 18 H 1.096714 1.772913 0.000000 19 H 1.094239 1.769463 1.775343 0.000000 20 H 2.142585 2.502510 2.472456 3.062016 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 -0.716561 -0.298389 -0.781223 2 6 0 -1.421192 -0.085414 0.543660 3 6 0 -0.729236 0.010433 1.693610 4 6 0 0.729236 -0.010433 1.693610 5 6 0 1.421192 0.085414 0.543660 6 6 0 0.716561 0.298389 -0.781223 7 6 0 0.716561 1.804271 -1.122082 8 1 0 0.139922 2.366912 -0.381621 9 1 0 1.734477 2.207552 -1.131953 10 1 0 0.272811 1.980768 -2.109358 11 1 0 1.279132 -0.213198 -1.573753 12 1 0 2.508035 0.096470 0.551243 13 1 0 1.255698 -0.085854 2.641657 14 1 0 -1.255698 0.085854 2.641657 15 1 0 -2.508035 -0.096470 0.551243 16 6 0 -0.716561 -1.804271 -1.122082 17 1 0 -1.734477 -2.207552 -1.131953 18 1 0 -0.272811 -1.980768 -2.109358 19 1 0 -0.139922 -2.366912 -0.381621 20 1 0 -1.279132 0.213198 -1.573753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3559080 2.2879748 1.6265637 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 369.6976716647 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= 1.22D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/611205/Gau-30314.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000612 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.047443821 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215869 -0.000218294 0.000637333 2 6 0.002789853 0.000224865 -0.000818785 3 6 -0.005587211 -0.000693123 0.000371349 4 6 0.003729673 0.001204175 -0.004058910 5 6 -0.002350299 -0.000345797 0.001691381 6 6 0.000658160 0.000096609 0.000240699 7 6 -0.000207907 -0.000439357 0.000315464 8 1 -0.000168816 0.000385657 0.000765537 9 1 0.000645668 0.000244754 -0.000269200 10 1 -0.000326525 -0.000034316 -0.000337079 11 1 0.000924082 -0.000322578 -0.000654411 12 1 0.000847346 0.000158312 -0.000499654 13 1 -0.000030666 -0.000711719 0.000964604 14 1 0.000859929 0.000483570 0.000681637 15 1 -0.000922343 -0.000137678 0.000350772 16 6 0.000422881 0.000380213 0.000111299 17 1 -0.000628159 -0.000249571 0.000303958 18 1 -0.000066664 0.000142491 -0.000443475 19 1 0.000665088 -0.000522193 0.000219656 20 1 -0.001038221 0.000353980 0.000427825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587211 RMS 0.001245346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003225674 RMS 0.000548087 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.53D-04 DEPred=-5.92D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4853D-01 4.7479D-01 Trust test= 1.27D+00 RLast= 1.58D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00251 0.00559 0.01328 0.01514 Eigenvalues --- 0.01585 0.02478 0.02701 0.02861 0.03890 Eigenvalues --- 0.04592 0.04734 0.05319 0.05447 0.05454 Eigenvalues --- 0.05491 0.05493 0.05607 0.06188 0.13249 Eigenvalues --- 0.14610 0.15418 0.15969 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16042 Eigenvalues --- 0.16051 0.17640 0.20501 0.21993 0.27925 Eigenvalues --- 0.28511 0.28614 0.30233 0.30760 0.31871 Eigenvalues --- 0.31927 0.32107 0.32111 0.32126 0.32133 Eigenvalues --- 0.32150 0.32750 0.33250 0.33308 0.33338 Eigenvalues --- 0.34998 0.40408 0.53713 0.56541 RFO step: Lambda=-1.44953219D-04 EMin= 2.50507452D-03 Quartic linear search produced a step of 0.13865. Iteration 1 RMS(Cart)= 0.00846504 RMS(Int)= 0.00004010 Iteration 2 RMS(Cart)= 0.00004482 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001288 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86415 -0.00084 0.00024 -0.00302 -0.00277 2.86138 R2 2.93363 0.00084 -0.00131 0.00405 0.00274 2.93637 R3 2.91769 0.00014 0.00050 0.00049 0.00099 2.91868 R4 2.07553 0.00086 -0.00062 0.00278 0.00216 2.07768 R5 2.54263 -0.00175 -0.00120 -0.00284 -0.00405 2.53858 R6 2.05399 0.00099 -0.00067 0.00320 0.00253 2.05652 R7 2.75640 0.00323 0.00532 0.00726 0.01257 2.76896 R8 2.05420 0.00060 -0.00094 0.00197 0.00103 2.05523 R9 2.54263 -0.00175 -0.00120 -0.00284 -0.00405 2.53858 R10 2.05420 0.00060 -0.00094 0.00197 0.00103 2.05523 R11 2.86415 -0.00084 0.00024 -0.00302 -0.00277 2.86138 R12 2.05399 0.00099 -0.00067 0.00320 0.00253 2.05652 R13 2.91769 0.00014 0.00050 0.00049 0.00099 2.91868 R14 2.07553 0.00086 -0.00062 0.00278 0.00216 2.07768 R15 2.06781 0.00087 -0.00056 0.00274 0.00218 2.07000 R16 2.06913 0.00073 -0.00069 0.00233 0.00164 2.07077 R17 2.07249 0.00044 -0.00061 0.00133 0.00071 2.07320 R18 2.06913 0.00073 -0.00069 0.00233 0.00164 2.07077 R19 2.07249 0.00044 -0.00061 0.00133 0.00071 2.07320 R20 2.06781 0.00087 -0.00056 0.00274 0.00218 2.07000 A1 1.95537 0.00001 0.00055 -0.00193 -0.00140 1.95397 A2 1.90713 0.00009 0.00126 -0.00138 -0.00011 1.90702 A3 1.90412 -0.00035 0.00088 -0.00645 -0.00557 1.89855 A4 1.95512 -0.00024 0.00036 -0.00085 -0.00050 1.95462 A5 1.86899 0.00034 -0.00243 0.00721 0.00478 1.87377 A6 1.87025 0.00016 -0.00071 0.00360 0.00287 1.87312 A7 2.11533 0.00028 0.00085 0.00045 0.00129 2.11661 A8 2.05956 -0.00023 -0.00026 -0.00096 -0.00123 2.05834 A9 2.10481 -0.00005 -0.00030 0.00051 0.00020 2.10501 A10 2.10971 -0.00030 -0.00097 -0.00143 -0.00242 2.10729 A11 2.09585 0.00109 0.00305 0.00648 0.00954 2.10539 A12 2.07745 -0.00079 -0.00205 -0.00500 -0.00705 2.07040 A13 2.10971 -0.00030 -0.00097 -0.00143 -0.00242 2.10729 A14 2.07745 -0.00079 -0.00205 -0.00500 -0.00705 2.07040 A15 2.09585 0.00109 0.00305 0.00648 0.00954 2.10539 A16 2.11533 0.00028 0.00085 0.00045 0.00129 2.11661 A17 2.10481 -0.00005 -0.00030 0.00051 0.00020 2.10501 A18 2.05956 -0.00023 -0.00026 -0.00096 -0.00123 2.05834 A19 1.95537 0.00001 0.00055 -0.00193 -0.00140 1.95397 A20 1.95512 -0.00024 0.00036 -0.00085 -0.00050 1.95462 A21 1.86899 0.00034 -0.00243 0.00721 0.00478 1.87377 A22 1.90713 0.00009 0.00126 -0.00138 -0.00011 1.90702 A23 1.90412 -0.00035 0.00088 -0.00645 -0.00557 1.89855 A24 1.87025 0.00016 -0.00071 0.00360 0.00287 1.87312 A25 1.93062 0.00017 -0.00072 0.00161 0.00088 1.93150 A26 1.94037 -0.00014 -0.00069 -0.00089 -0.00158 1.93879 A27 1.93446 -0.00021 -0.00031 -0.00162 -0.00192 1.93254 A28 1.88244 0.00001 0.00022 0.00031 0.00053 1.88298 A29 1.88935 0.00005 0.00060 0.00060 0.00120 1.89055 A30 1.88469 0.00012 0.00098 0.00004 0.00102 1.88571 A31 1.94037 -0.00014 -0.00069 -0.00089 -0.00158 1.93879 A32 1.93446 -0.00021 -0.00031 -0.00162 -0.00192 1.93254 A33 1.93062 0.00017 -0.00072 0.00161 0.00088 1.93150 A34 1.88469 0.00012 0.00098 0.00004 0.00102 1.88571 A35 1.88244 0.00001 0.00022 0.00031 0.00053 1.88298 A36 1.88935 0.00005 0.00060 0.00060 0.00120 1.89055 D1 -0.49829 0.00006 0.00205 -0.00530 -0.00324 -0.50152 D2 2.73237 0.00009 -0.00125 -0.00533 -0.00659 2.72578 D3 1.67900 -0.00018 0.00381 -0.00877 -0.00495 1.67405 D4 -1.37353 -0.00016 0.00051 -0.00880 -0.00830 -1.38183 D5 -2.56465 -0.00014 0.00415 -0.00889 -0.00472 -2.56937 D6 0.66600 -0.00012 0.00085 -0.00892 -0.00807 0.65793 D7 0.67842 0.00010 -0.00148 0.00892 0.00747 0.68589 D8 -1.47203 0.00016 -0.00380 0.01281 0.00904 -1.46300 D9 2.76550 -0.00011 -0.00163 0.00450 0.00288 2.76839 D10 -1.47203 0.00016 -0.00380 0.01281 0.00904 -1.46300 D11 2.66070 0.00022 -0.00612 0.01671 0.01060 2.67129 D12 0.61505 -0.00005 -0.00395 0.00840 0.00444 0.61949 D13 2.76550 -0.00011 -0.00163 0.00450 0.00288 2.76839 D14 0.61505 -0.00005 -0.00395 0.00840 0.00444 0.61949 D15 -1.43060 -0.00032 -0.00179 0.00009 -0.00171 -1.43231 D16 0.97799 -0.00004 -0.00166 -0.00578 -0.00744 0.97055 D17 3.07438 -0.00012 -0.00108 -0.00741 -0.00849 3.06589 D18 -1.11301 -0.00007 -0.00101 -0.00665 -0.00766 -1.12067 D19 -3.12777 -0.00013 0.00021 -0.00988 -0.00968 -3.13744 D20 -1.03138 -0.00022 0.00078 -0.01150 -0.01073 -1.04211 D21 1.06442 -0.00017 0.00086 -0.01075 -0.00990 1.05452 D22 -1.08288 0.00025 -0.00298 0.00060 -0.00238 -1.08525 D23 1.01351 0.00016 -0.00241 -0.00103 -0.00343 1.01008 D24 3.10931 0.00021 -0.00233 -0.00027 -0.00260 3.10671 D25 0.06230 -0.00006 -0.00299 -0.00207 -0.00506 0.05723 D26 -3.05887 -0.00010 -0.00431 -0.00495 -0.00930 -3.06817 D27 3.11253 -0.00009 0.00040 -0.00211 -0.00169 3.11084 D28 -0.00864 -0.00013 -0.00091 -0.00499 -0.00593 -0.01457 D29 0.18338 0.00023 0.00334 0.00686 0.01020 0.19358 D30 -2.97842 0.00029 0.00473 0.00984 0.01454 -2.96388 D31 -2.97842 0.00029 0.00473 0.00984 0.01454 -2.96388 D32 0.14296 0.00035 0.00612 0.01281 0.01888 0.16184 D33 0.06230 -0.00006 -0.00299 -0.00207 -0.00506 0.05723 D34 3.11253 -0.00009 0.00040 -0.00211 -0.00169 3.11084 D35 -3.05887 -0.00010 -0.00431 -0.00495 -0.00930 -3.06817 D36 -0.00864 -0.00013 -0.00091 -0.00499 -0.00593 -0.01457 D37 -0.49829 0.00006 0.00205 -0.00530 -0.00324 -0.50152 D38 1.67900 -0.00018 0.00381 -0.00877 -0.00495 1.67405 D39 -2.56465 -0.00014 0.00415 -0.00889 -0.00472 -2.56937 D40 2.73237 0.00009 -0.00125 -0.00533 -0.00659 2.72578 D41 -1.37353 -0.00016 0.00051 -0.00880 -0.00830 -1.38183 D42 0.66600 -0.00012 0.00085 -0.00892 -0.00807 0.65793 D43 1.06442 -0.00017 0.00086 -0.01075 -0.00990 1.05452 D44 -3.12777 -0.00013 0.00021 -0.00988 -0.00968 -3.13744 D45 -1.03138 -0.00022 0.00078 -0.01150 -0.01073 -1.04211 D46 -1.11301 -0.00007 -0.00101 -0.00665 -0.00766 -1.12067 D47 0.97799 -0.00004 -0.00166 -0.00578 -0.00744 0.97055 D48 3.07438 -0.00012 -0.00108 -0.00741 -0.00849 3.06589 D49 3.10931 0.00021 -0.00233 -0.00027 -0.00260 3.10671 D50 -1.08288 0.00025 -0.00298 0.00060 -0.00238 -1.08525 D51 1.01351 0.00016 -0.00241 -0.00103 -0.00343 1.01008 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.033487 0.001800 NO RMS Displacement 0.008476 0.001200 NO Predicted change in Energy=-8.383286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008651 -0.013297 0.021572 2 6 0 -0.037941 -0.030037 1.534941 3 6 0 1.087825 -0.007598 2.267580 4 6 0 2.398773 0.105945 1.622950 5 6 0 2.498352 0.410712 0.318415 6 6 0 1.270761 0.718892 -0.512719 7 6 0 1.068735 2.248838 -0.575381 8 1 0 0.857287 2.652003 0.420932 9 1 0 1.965341 2.749532 -0.957732 10 1 0 0.230043 2.503015 -1.235381 11 1 0 1.442405 0.368985 -1.540787 12 1 0 3.473482 0.522541 -0.151624 13 1 0 3.290890 -0.046910 2.225938 14 1 0 1.045363 -0.088503 3.351315 15 1 0 -1.008587 -0.143100 2.013882 16 6 0 -0.087268 -1.461271 -0.507243 17 1 0 -0.983948 -1.961945 -0.125039 18 1 0 -0.133166 -1.472077 -1.603321 19 1 0 0.784181 -2.046018 -0.193332 20 1 0 -0.869836 0.531079 -0.353576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514179 0.000000 3 C 2.491826 1.343358 0.000000 4 C 2.879464 2.442092 1.465273 0.000000 5 C 2.542933 2.847276 2.442092 1.343358 0.000000 6 C 1.553863 2.542933 2.879464 2.491826 1.514179 7 C 2.568537 3.297190 3.629641 3.345691 2.494270 8 H 2.825507 3.039044 3.246033 3.209897 2.779746 9 H 3.524329 4.237047 4.332948 3.719723 2.717118 10 H 2.821483 3.763356 4.394280 4.315019 3.455030 11 H 2.154706 3.436677 3.843332 3.315579 2.138550 12 H 3.510295 3.934455 3.438743 2.116050 1.088265 13 H 3.953916 3.399835 2.203809 1.087580 2.115698 14 H 3.488211 2.115698 1.087580 2.203809 3.399835 15 H 2.240741 1.088265 2.116050 3.438743 3.934455 16 C 1.544499 2.494270 3.345691 3.629641 3.297190 17 H 2.191798 2.717118 3.719723 4.332948 4.237047 18 H 2.188248 3.455030 4.315019 4.394280 3.763356 19 H 2.186226 2.779746 3.209897 3.246033 3.039044 20 H 1.099463 2.138550 3.315579 3.843332 3.436677 6 7 8 9 10 6 C 0.000000 7 C 1.544499 0.000000 8 H 2.186226 1.095396 0.000000 9 H 2.191798 1.095805 1.771443 0.000000 10 H 2.188248 1.097092 1.777359 1.774576 0.000000 11 H 1.099463 2.146039 3.066411 2.506076 2.473293 12 H 2.240741 2.990397 3.421535 2.807808 3.951797 13 H 3.488211 4.249214 4.057660 4.439924 5.277464 14 H 3.953916 4.569754 4.016577 5.241058 5.330899 15 H 3.510295 4.091567 3.719083 5.103142 4.369649 16 C 2.568537 3.886631 4.321194 4.706061 4.043072 17 H 3.524329 4.706061 4.997674 5.620471 4.758413 18 H 2.821483 4.043072 4.699641 4.758413 4.008572 19 H 2.825507 4.321194 4.738572 4.997674 4.699641 20 H 2.154706 2.599606 2.842734 3.650311 2.424014 11 12 13 14 15 11 H 0.000000 12 H 2.465487 0.000000 13 H 4.216406 2.451615 0.000000 14 H 4.929463 4.305778 2.512090 0.000000 15 H 4.348019 5.022095 4.305778 2.451615 0.000000 16 C 2.599606 4.091567 4.569754 4.249214 2.990397 17 H 3.650311 5.103142 5.241058 4.439924 2.807808 18 H 2.424014 4.369649 5.330899 5.277464 3.951797 19 H 2.842734 3.719083 4.016577 4.057660 3.421535 20 H 2.604266 4.348019 4.929463 4.216406 2.465487 16 17 18 19 20 16 C 0.000000 17 H 1.095805 0.000000 18 H 1.097092 1.774576 0.000000 19 H 1.095396 1.771443 1.777359 0.000000 20 H 2.146039 2.506076 2.473293 3.066411 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 -0.717519 -0.297975 -0.782374 2 6 0 -1.421446 -0.078963 0.540220 3 6 0 -0.732443 0.016823 1.689442 4 6 0 0.732443 -0.016823 1.689442 5 6 0 1.421446 0.078963 0.540220 6 6 0 0.717519 0.297975 -0.782374 7 6 0 0.717519 1.806002 -1.116042 8 1 0 0.133958 2.365496 -0.376910 9 1 0 1.736241 2.209727 -1.116125 10 1 0 0.281196 1.984462 -2.106690 11 1 0 1.284686 -0.212442 -1.573965 12 1 0 2.509695 0.082424 0.545242 13 1 0 1.251570 -0.105934 2.640966 14 1 0 -1.251570 0.105934 2.640966 15 1 0 -2.509695 -0.082424 0.545242 16 6 0 -0.717519 -1.806002 -1.116042 17 1 0 -1.736241 -2.209727 -1.116125 18 1 0 -0.281196 -1.984462 -2.106690 19 1 0 -0.133958 -2.365496 -0.376910 20 1 0 -1.284686 0.212442 -1.573965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3588579 2.2838490 1.6317517 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 369.7278895463 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= 1.22D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/611205/Gau-30314.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001091 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.047533392 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024423 -0.000164195 -0.000186008 2 6 0.000533047 0.000111112 0.000053553 3 6 -0.000098748 -0.000227321 -0.000115031 4 6 -0.000006726 0.000256339 -0.000094356 5 6 -0.000290339 -0.000177886 0.000428267 6 6 -0.000143890 0.000197064 -0.000051158 7 6 -0.000103029 -0.000416958 0.000064589 8 1 0.000006582 -0.000002284 0.000035904 9 1 0.000076593 0.000127675 -0.000088996 10 1 -0.000114110 0.000149088 -0.000088887 11 1 0.000087780 0.000024901 -0.000091781 12 1 0.000127408 -0.000017311 -0.000157195 13 1 0.000044231 -0.000194852 0.000195026 14 1 0.000149126 0.000141655 0.000188823 15 1 -0.000199126 0.000037043 0.000014823 16 6 0.000158806 0.000401612 0.000046138 17 1 -0.000130497 -0.000112845 -0.000018012 18 1 -0.000018084 -0.000112719 -0.000173541 19 1 0.000024708 -0.000006324 0.000026213 20 1 -0.000128155 -0.000013793 0.000011629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533047 RMS 0.000166867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207256 RMS 0.000095960 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.96D-05 DEPred=-8.38D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 8.4853D-01 1.8445D-01 Trust test= 1.07D+00 RLast= 6.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00251 0.00255 0.00559 0.01326 0.01471 Eigenvalues --- 0.01585 0.02375 0.02658 0.02861 0.03904 Eigenvalues --- 0.04567 0.04708 0.05352 0.05464 0.05479 Eigenvalues --- 0.05493 0.05496 0.05628 0.06239 0.12885 Eigenvalues --- 0.14380 0.15416 0.15976 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16037 0.16067 Eigenvalues --- 0.16247 0.17618 0.20470 0.21990 0.28040 Eigenvalues --- 0.28614 0.28639 0.30231 0.31360 0.31871 Eigenvalues --- 0.31960 0.32111 0.32121 0.32133 0.32133 Eigenvalues --- 0.32150 0.32662 0.33276 0.33308 0.33338 Eigenvalues --- 0.33897 0.40220 0.53704 0.56230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.12693849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06022 -0.06022 Iteration 1 RMS(Cart)= 0.00336381 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86138 0.00021 -0.00017 0.00085 0.00068 2.86206 R2 2.93637 -0.00017 0.00017 -0.00070 -0.00053 2.93584 R3 2.91868 -0.00012 0.00006 -0.00044 -0.00038 2.91830 R4 2.07768 0.00009 0.00013 0.00020 0.00033 2.07802 R5 2.53858 -0.00001 -0.00024 0.00002 -0.00022 2.53836 R6 2.05652 0.00018 0.00015 0.00048 0.00063 2.05716 R7 2.76896 -0.00017 0.00076 -0.00005 0.00071 2.76967 R8 2.05523 0.00017 0.00006 0.00047 0.00053 2.05576 R9 2.53858 -0.00001 -0.00024 0.00002 -0.00022 2.53836 R10 2.05523 0.00017 0.00006 0.00047 0.00053 2.05576 R11 2.86138 0.00021 -0.00017 0.00085 0.00068 2.86206 R12 2.05652 0.00018 0.00015 0.00048 0.00063 2.05716 R13 2.91868 -0.00012 0.00006 -0.00044 -0.00038 2.91830 R14 2.07768 0.00009 0.00013 0.00020 0.00033 2.07802 R15 2.07000 0.00003 0.00013 -0.00001 0.00012 2.07012 R16 2.07077 0.00015 0.00010 0.00041 0.00050 2.07128 R17 2.07320 0.00017 0.00004 0.00050 0.00054 2.07374 R18 2.07077 0.00015 0.00010 0.00041 0.00050 2.07128 R19 2.07320 0.00017 0.00004 0.00050 0.00054 2.07374 R20 2.07000 0.00003 0.00013 -0.00001 0.00012 2.07012 A1 1.95397 -0.00011 -0.00008 -0.00103 -0.00112 1.95285 A2 1.90702 0.00013 -0.00001 0.00129 0.00128 1.90831 A3 1.89855 0.00001 -0.00034 -0.00008 -0.00041 1.89814 A4 1.95462 -0.00005 -0.00003 -0.00052 -0.00055 1.95407 A5 1.87377 0.00005 0.00029 0.00054 0.00083 1.87460 A6 1.87312 -0.00003 0.00017 -0.00018 -0.00001 1.87311 A7 2.11661 0.00016 0.00008 0.00076 0.00083 2.11745 A8 2.05834 -0.00015 -0.00007 -0.00084 -0.00092 2.05742 A9 2.10501 -0.00001 0.00001 0.00019 0.00021 2.10522 A10 2.10729 -0.00008 -0.00015 -0.00065 -0.00080 2.10649 A11 2.10539 0.00021 0.00057 0.00142 0.00199 2.10738 A12 2.07040 -0.00013 -0.00042 -0.00074 -0.00116 2.06924 A13 2.10729 -0.00008 -0.00015 -0.00065 -0.00080 2.10649 A14 2.07040 -0.00013 -0.00042 -0.00074 -0.00116 2.06924 A15 2.10539 0.00021 0.00057 0.00142 0.00199 2.10738 A16 2.11661 0.00016 0.00008 0.00076 0.00083 2.11745 A17 2.10501 -0.00001 0.00001 0.00019 0.00021 2.10522 A18 2.05834 -0.00015 -0.00007 -0.00084 -0.00092 2.05742 A19 1.95397 -0.00011 -0.00008 -0.00103 -0.00112 1.95285 A20 1.95462 -0.00005 -0.00003 -0.00052 -0.00055 1.95407 A21 1.87377 0.00005 0.00029 0.00054 0.00083 1.87460 A22 1.90702 0.00013 -0.00001 0.00129 0.00128 1.90831 A23 1.89855 0.00001 -0.00034 -0.00008 -0.00041 1.89814 A24 1.87312 -0.00003 0.00017 -0.00018 -0.00001 1.87311 A25 1.93150 -0.00006 0.00005 -0.00054 -0.00049 1.93102 A26 1.93879 0.00008 -0.00010 0.00053 0.00043 1.93922 A27 1.93254 0.00015 -0.00012 0.00105 0.00094 1.93347 A28 1.88298 -0.00002 0.00003 -0.00021 -0.00017 1.88280 A29 1.89055 -0.00004 0.00007 -0.00028 -0.00020 1.89035 A30 1.88571 -0.00011 0.00006 -0.00061 -0.00055 1.88516 A31 1.93879 0.00008 -0.00010 0.00053 0.00043 1.93922 A32 1.93254 0.00015 -0.00012 0.00105 0.00094 1.93347 A33 1.93150 -0.00006 0.00005 -0.00054 -0.00049 1.93102 A34 1.88571 -0.00011 0.00006 -0.00061 -0.00055 1.88516 A35 1.88298 -0.00002 0.00003 -0.00021 -0.00017 1.88280 A36 1.89055 -0.00004 0.00007 -0.00028 -0.00020 1.89035 D1 -0.50152 -0.00007 -0.00019 -0.00229 -0.00248 -0.50400 D2 2.72578 -0.00005 -0.00040 -0.00374 -0.00414 2.72164 D3 1.67405 -0.00012 -0.00030 -0.00274 -0.00304 1.67102 D4 -1.38183 -0.00010 -0.00050 -0.00420 -0.00470 -1.38653 D5 -2.56937 -0.00008 -0.00028 -0.00228 -0.00256 -2.57193 D6 0.65793 -0.00006 -0.00049 -0.00373 -0.00422 0.65371 D7 0.68589 -0.00000 0.00045 0.00251 0.00296 0.68885 D8 -1.46300 -0.00005 0.00054 0.00197 0.00252 -1.46048 D9 2.76839 -0.00002 0.00017 0.00215 0.00233 2.77071 D10 -1.46300 -0.00005 0.00054 0.00197 0.00252 -1.46048 D11 2.67129 -0.00010 0.00064 0.00144 0.00208 2.67337 D12 0.61949 -0.00007 0.00027 0.00162 0.00189 0.62138 D13 2.76839 -0.00002 0.00017 0.00215 0.00233 2.77071 D14 0.61949 -0.00007 0.00027 0.00162 0.00189 0.62138 D15 -1.43231 -0.00003 -0.00010 0.00180 0.00170 -1.43061 D16 0.97055 0.00005 -0.00045 0.00506 0.00461 0.97516 D17 3.06589 0.00006 -0.00051 0.00534 0.00483 3.07071 D18 -1.12067 0.00006 -0.00046 0.00533 0.00487 -1.11581 D19 -3.13744 -0.00003 -0.00058 0.00431 0.00372 -3.13372 D20 -1.04211 -0.00002 -0.00065 0.00458 0.00394 -1.03817 D21 1.05452 -0.00002 -0.00060 0.00457 0.00398 1.05850 D22 -1.08525 -0.00001 -0.00014 0.00456 0.00441 -1.08084 D23 1.01008 -0.00000 -0.00021 0.00483 0.00463 1.01471 D24 3.10671 0.00000 -0.00016 0.00482 0.00467 3.11138 D25 0.05723 -0.00001 -0.00030 0.00037 0.00007 0.05730 D26 -3.06817 -0.00004 -0.00056 -0.00193 -0.00249 -3.07066 D27 3.11084 -0.00004 -0.00010 0.00182 0.00172 3.11256 D28 -0.01457 -0.00006 -0.00036 -0.00048 -0.00084 -0.01541 D29 0.19358 0.00004 0.00061 0.00064 0.00125 0.19483 D30 -2.96388 0.00007 0.00088 0.00291 0.00378 -2.96010 D31 -2.96388 0.00007 0.00088 0.00291 0.00378 -2.96010 D32 0.16184 0.00010 0.00114 0.00518 0.00631 0.16816 D33 0.05723 -0.00001 -0.00030 0.00037 0.00007 0.05730 D34 3.11084 -0.00004 -0.00010 0.00182 0.00172 3.11256 D35 -3.06817 -0.00004 -0.00056 -0.00193 -0.00249 -3.07066 D36 -0.01457 -0.00006 -0.00036 -0.00048 -0.00084 -0.01541 D37 -0.50152 -0.00007 -0.00019 -0.00229 -0.00248 -0.50400 D38 1.67405 -0.00012 -0.00030 -0.00274 -0.00304 1.67102 D39 -2.56937 -0.00008 -0.00028 -0.00228 -0.00256 -2.57193 D40 2.72578 -0.00005 -0.00040 -0.00374 -0.00414 2.72164 D41 -1.38183 -0.00010 -0.00050 -0.00420 -0.00470 -1.38653 D42 0.65793 -0.00006 -0.00049 -0.00373 -0.00422 0.65371 D43 1.05452 -0.00002 -0.00060 0.00457 0.00398 1.05850 D44 -3.13744 -0.00003 -0.00058 0.00431 0.00372 -3.13372 D45 -1.04211 -0.00002 -0.00065 0.00458 0.00394 -1.03817 D46 -1.12067 0.00006 -0.00046 0.00533 0.00487 -1.11581 D47 0.97055 0.00005 -0.00045 0.00506 0.00461 0.97516 D48 3.06589 0.00006 -0.00051 0.00534 0.00483 3.07071 D49 3.10671 0.00000 -0.00016 0.00482 0.00467 3.11138 D50 -1.08525 -0.00001 -0.00014 0.00456 0.00441 -1.08084 D51 1.01008 -0.00000 -0.00021 0.00483 0.00463 1.01471 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.013160 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-4.566231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008589 -0.013504 0.020731 2 6 0 -0.037693 -0.027986 1.534493 3 6 0 1.087564 -0.006199 2.267719 4 6 0 2.398886 0.104587 1.622519 5 6 0 2.497623 0.408793 0.317909 6 6 0 1.270156 0.719283 -0.513204 7 6 0 1.067157 2.248979 -0.573811 8 1 0 0.859938 2.650826 0.423991 9 1 0 1.961925 2.750951 -0.959541 10 1 0 0.225402 2.504317 -1.229927 11 1 0 1.442277 0.370847 -1.541880 12 1 0 3.472653 0.517255 -0.153899 13 1 0 3.290319 -0.052460 2.225947 14 1 0 1.046321 -0.083060 3.352077 15 1 0 -1.009310 -0.137387 2.013078 16 6 0 -0.085092 -1.461577 -0.507626 17 1 0 -0.983481 -1.962553 -0.129084 18 1 0 -0.126203 -1.474019 -1.604163 19 1 0 0.785136 -2.045834 -0.189230 20 1 0 -0.870828 0.529525 -0.354707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514539 0.000000 3 C 2.492628 1.343241 0.000000 4 C 2.879791 2.441770 1.465647 0.000000 5 C 2.542035 2.845818 2.441770 1.343241 0.000000 6 C 1.553581 2.542035 2.879791 2.492628 1.514539 7 C 2.567660 3.293966 3.627746 3.346011 2.495533 8 H 2.825964 3.035621 3.242057 3.207517 2.778485 9 H 3.524013 4.235701 4.333773 3.723065 2.721131 10 H 2.819677 3.758164 4.390848 4.314996 3.456878 11 H 2.155212 3.437070 3.844610 3.316537 2.138694 12 H 3.508838 3.933254 3.439025 2.116349 1.088601 13 H 3.954017 3.399172 2.203637 1.087861 2.117010 14 H 3.489928 2.117010 1.087861 2.203637 3.399172 15 H 2.240739 1.088601 2.116349 3.439025 3.933254 16 C 1.544297 2.495533 3.346011 3.627746 3.293966 17 H 2.192131 2.721131 3.723065 4.333773 4.235701 18 H 2.188961 3.456878 4.314996 4.390848 3.758164 19 H 2.185743 2.778485 3.207517 3.242057 3.035621 20 H 1.099640 2.138694 3.316537 3.844610 3.437070 6 7 8 9 10 6 C 0.000000 7 C 1.544297 0.000000 8 H 2.185743 1.095459 0.000000 9 H 2.192131 1.096072 1.771598 0.000000 10 H 2.188961 1.097377 1.777511 1.774669 0.000000 11 H 1.099640 2.145985 3.066280 2.504805 2.475842 12 H 2.240739 2.993594 3.422333 2.814383 3.956121 13 H 3.489928 4.251790 4.057284 4.446468 5.279573 14 H 3.954017 4.566337 4.010307 5.240229 5.325710 15 H 3.508838 4.086374 3.713950 5.099725 4.361215 16 C 2.567660 3.885908 4.321210 4.705305 4.043073 17 H 3.524013 4.705305 4.998735 5.619803 4.756698 18 H 2.819677 4.043073 4.701088 4.756698 4.011338 19 H 2.825964 4.321210 4.737114 4.998735 4.701088 20 H 2.155212 2.600060 2.846373 3.650348 2.422299 11 12 13 14 15 11 H 0.000000 12 H 2.463809 0.000000 13 H 4.217934 2.453873 0.000000 14 H 4.930885 4.305733 2.510903 0.000000 15 H 4.348138 5.021190 4.305733 2.453873 0.000000 16 C 2.600060 4.086374 4.566337 4.251790 2.993594 17 H 3.650348 5.099725 5.240229 4.446468 2.814383 18 H 2.422299 4.361215 5.325710 5.279573 3.956121 19 H 2.846373 3.713950 4.010307 4.057284 3.422333 20 H 2.604805 4.348138 4.930885 4.217934 2.463809 16 17 18 19 20 16 C 0.000000 17 H 1.096072 0.000000 18 H 1.097377 1.774669 0.000000 19 H 1.095459 1.771598 1.777511 0.000000 20 H 2.145985 2.504805 2.475842 3.066280 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 -0.717582 -0.297456 -0.782992 2 6 0 -1.420914 -0.075327 0.539812 3 6 0 -0.732575 0.019104 1.689408 4 6 0 0.732575 -0.019104 1.689408 5 6 0 1.420914 0.075327 0.539812 6 6 0 0.717582 0.297456 -0.782992 7 6 0 0.717582 1.805588 -1.115242 8 1 0 0.137685 2.364552 -0.372741 9 1 0 1.736744 2.208907 -1.119297 10 1 0 0.277157 1.986427 -2.103958 11 1 0 1.284984 -0.212295 -1.575089 12 1 0 2.509507 0.073901 0.543635 13 1 0 1.250367 -0.112878 2.641532 14 1 0 -1.250367 0.112878 2.641532 15 1 0 -2.509507 -0.073901 0.543635 16 6 0 -0.717582 -1.805588 -1.115242 17 1 0 -1.736744 -2.208907 -1.119297 18 1 0 -0.277157 -1.986427 -2.103958 19 1 0 -0.137685 -2.364552 -0.372741 20 1 0 -1.284984 0.212295 -1.575089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3571652 2.2847567 1.6334307 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 369.7379644337 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= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/611205/Gau-30314.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000570 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.047538227 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014850 -0.000093899 -0.000181981 2 6 -0.000058143 -0.000020708 0.000118739 3 6 0.000275269 -0.000021478 -0.000121851 4 6 -0.000259608 0.000017170 0.000152939 5 6 0.000131209 0.000000606 0.000026311 6 6 -0.000142657 0.000129062 -0.000071740 7 6 0.000044619 -0.000118247 0.000055317 8 1 -0.000012138 0.000022639 -0.000017316 9 1 -0.000023238 0.000023326 -0.000003392 10 1 0.000022559 0.000004992 -0.000000156 11 1 0.000027147 0.000009854 0.000041656 12 1 -0.000028598 -0.000011095 -0.000000126 13 1 -0.000010641 -0.000050607 -0.000053044 14 1 -0.000030031 0.000061796 -0.000027699 15 1 0.000018314 0.000013924 -0.000020290 16 6 0.000029919 0.000097740 0.000092655 17 1 0.000008731 -0.000019335 -0.000025407 18 1 -0.000014236 -0.000007282 0.000016678 19 1 -0.000008888 -0.000016854 -0.000024426 20 1 0.000015563 -0.000021604 0.000043131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275269 RMS 0.000077839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245835 RMS 0.000033540 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.83D-06 DEPred=-4.57D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.8104D-02 Trust test= 1.06D+00 RLast= 2.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00251 0.00271 0.00506 0.01325 0.01373 Eigenvalues --- 0.01586 0.02201 0.02648 0.02861 0.03908 Eigenvalues --- 0.04491 0.04709 0.05367 0.05458 0.05487 Eigenvalues --- 0.05492 0.05508 0.05624 0.06254 0.13314 Eigenvalues --- 0.15098 0.15420 0.15819 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16119 Eigenvalues --- 0.16538 0.17603 0.20765 0.21990 0.28220 Eigenvalues --- 0.28407 0.28614 0.30230 0.31121 0.31871 Eigenvalues --- 0.31922 0.32111 0.32127 0.32133 0.32150 Eigenvalues --- 0.32308 0.32816 0.33240 0.33308 0.33338 Eigenvalues --- 0.34547 0.40347 0.53698 0.56844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.14041919D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06550 0.04798 -0.11348 Iteration 1 RMS(Cart)= 0.00129279 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86206 0.00006 -0.00027 0.00048 0.00021 2.86227 R2 2.93584 -0.00001 0.00028 -0.00037 -0.00009 2.93575 R3 2.91830 -0.00007 0.00009 -0.00034 -0.00025 2.91804 R4 2.07802 -0.00004 0.00027 -0.00030 -0.00004 2.07798 R5 2.53836 -0.00000 -0.00047 0.00043 -0.00004 2.53832 R6 2.05716 -0.00003 0.00033 -0.00031 0.00002 2.05718 R7 2.76967 -0.00025 0.00147 -0.00188 -0.00041 2.76926 R8 2.05576 -0.00003 0.00015 -0.00016 -0.00000 2.05576 R9 2.53836 -0.00000 -0.00047 0.00043 -0.00004 2.53832 R10 2.05576 -0.00003 0.00015 -0.00016 -0.00000 2.05576 R11 2.86206 0.00006 -0.00027 0.00048 0.00021 2.86227 R12 2.05716 -0.00003 0.00033 -0.00031 0.00002 2.05718 R13 2.91830 -0.00007 0.00009 -0.00034 -0.00025 2.91804 R14 2.07802 -0.00004 0.00027 -0.00030 -0.00004 2.07798 R15 2.07012 -0.00001 0.00026 -0.00023 0.00002 2.07014 R16 2.07128 -0.00001 0.00022 -0.00016 0.00006 2.07134 R17 2.07374 -0.00002 0.00012 -0.00008 0.00003 2.07378 R18 2.07128 -0.00001 0.00022 -0.00016 0.00006 2.07134 R19 2.07374 -0.00002 0.00012 -0.00008 0.00003 2.07378 R20 2.07012 -0.00001 0.00026 -0.00023 0.00002 2.07014 A1 1.95285 -0.00003 -0.00023 -0.00021 -0.00044 1.95241 A2 1.90831 0.00000 0.00007 0.00007 0.00014 1.90845 A3 1.89814 -0.00001 -0.00066 0.00037 -0.00029 1.89785 A4 1.95407 0.00003 -0.00009 0.00021 0.00012 1.95419 A5 1.87460 0.00001 0.00060 -0.00030 0.00029 1.87489 A6 1.87311 0.00000 0.00033 -0.00013 0.00019 1.87330 A7 2.11745 -0.00002 0.00020 -0.00029 -0.00009 2.11736 A8 2.05742 0.00000 -0.00020 0.00016 -0.00004 2.05738 A9 2.10522 0.00002 0.00004 0.00012 0.00016 2.10538 A10 2.10649 0.00004 -0.00033 0.00027 -0.00006 2.10643 A11 2.10738 -0.00005 0.00121 -0.00115 0.00006 2.10744 A12 2.06924 0.00001 -0.00088 0.00089 0.00001 2.06925 A13 2.10649 0.00004 -0.00033 0.00027 -0.00006 2.10643 A14 2.06924 0.00001 -0.00088 0.00089 0.00001 2.06925 A15 2.10738 -0.00005 0.00121 -0.00115 0.00006 2.10744 A16 2.11745 -0.00002 0.00020 -0.00029 -0.00009 2.11736 A17 2.10522 0.00002 0.00004 0.00012 0.00016 2.10538 A18 2.05742 0.00000 -0.00020 0.00016 -0.00004 2.05738 A19 1.95285 -0.00003 -0.00023 -0.00021 -0.00044 1.95241 A20 1.95407 0.00003 -0.00009 0.00021 0.00012 1.95419 A21 1.87460 0.00001 0.00060 -0.00030 0.00029 1.87489 A22 1.90831 0.00000 0.00007 0.00007 0.00014 1.90845 A23 1.89814 -0.00001 -0.00066 0.00037 -0.00029 1.89785 A24 1.87311 0.00000 0.00033 -0.00013 0.00019 1.87330 A25 1.93102 0.00004 0.00007 0.00013 0.00019 1.93121 A26 1.93922 0.00003 -0.00015 0.00037 0.00022 1.93944 A27 1.93347 -0.00001 -0.00016 0.00017 0.00002 1.93349 A28 1.88280 -0.00003 0.00005 -0.00010 -0.00005 1.88275 A29 1.89035 -0.00002 0.00012 -0.00024 -0.00012 1.89023 A30 1.88516 -0.00003 0.00008 -0.00036 -0.00028 1.88488 A31 1.93922 0.00003 -0.00015 0.00037 0.00022 1.93944 A32 1.93347 -0.00001 -0.00016 0.00017 0.00002 1.93349 A33 1.93102 0.00004 0.00007 0.00013 0.00019 1.93121 A34 1.88516 -0.00003 0.00008 -0.00036 -0.00028 1.88488 A35 1.88280 -0.00003 0.00005 -0.00010 -0.00005 1.88275 A36 1.89035 -0.00002 0.00012 -0.00024 -0.00012 1.89023 D1 -0.50400 -0.00002 -0.00053 -0.00068 -0.00120 -0.50521 D2 2.72164 -0.00003 -0.00102 -0.00061 -0.00163 2.72001 D3 1.67102 -0.00000 -0.00076 -0.00050 -0.00126 1.66976 D4 -1.38653 -0.00001 -0.00125 -0.00043 -0.00168 -1.38821 D5 -2.57193 -0.00001 -0.00070 -0.00041 -0.00112 -2.57305 D6 0.65371 -0.00001 -0.00119 -0.00035 -0.00154 0.65217 D7 0.68885 0.00002 0.00104 0.00068 0.00173 0.69058 D8 -1.46048 0.00002 0.00119 0.00059 0.00178 -1.45870 D9 2.77071 -0.00000 0.00048 0.00082 0.00130 2.77202 D10 -1.46048 0.00002 0.00119 0.00059 0.00178 -1.45870 D11 2.67337 0.00001 0.00134 0.00050 0.00184 2.67521 D12 0.62138 -0.00001 0.00063 0.00073 0.00136 0.62274 D13 2.77071 -0.00000 0.00048 0.00082 0.00130 2.77202 D14 0.62138 -0.00001 0.00063 0.00073 0.00136 0.62274 D15 -1.43061 -0.00003 -0.00008 0.00096 0.00088 -1.42973 D16 0.97516 0.00001 -0.00054 0.00003 -0.00051 0.97465 D17 3.07071 -0.00001 -0.00065 -0.00006 -0.00070 3.07001 D18 -1.11581 -0.00001 -0.00055 -0.00016 -0.00071 -1.11652 D19 -3.13372 -0.00001 -0.00085 -0.00004 -0.00089 -3.13461 D20 -1.03817 -0.00002 -0.00096 -0.00013 -0.00109 -1.03925 D21 1.05850 -0.00002 -0.00086 -0.00023 -0.00109 1.05741 D22 -1.08084 0.00002 0.00002 -0.00037 -0.00035 -1.08119 D23 1.01471 0.00000 -0.00009 -0.00046 -0.00054 1.01417 D24 3.11138 0.00000 0.00001 -0.00056 -0.00055 3.11083 D25 0.05730 -0.00001 -0.00057 0.00038 -0.00019 0.05711 D26 -3.07066 -0.00002 -0.00122 0.00049 -0.00074 -3.07140 D27 3.11256 -0.00001 -0.00008 0.00031 0.00023 3.11279 D28 -0.01541 -0.00002 -0.00073 0.00042 -0.00031 -0.01572 D29 0.19483 0.00003 0.00124 -0.00027 0.00097 0.19581 D30 -2.96010 0.00004 0.00190 -0.00039 0.00151 -2.95859 D31 -2.96010 0.00004 0.00190 -0.00039 0.00151 -2.95859 D32 0.16816 0.00004 0.00256 -0.00051 0.00204 0.17020 D33 0.05730 -0.00001 -0.00057 0.00038 -0.00019 0.05711 D34 3.11256 -0.00001 -0.00008 0.00031 0.00023 3.11279 D35 -3.07066 -0.00002 -0.00122 0.00049 -0.00074 -3.07140 D36 -0.01541 -0.00002 -0.00073 0.00042 -0.00031 -0.01572 D37 -0.50400 -0.00002 -0.00053 -0.00068 -0.00120 -0.50521 D38 1.67102 -0.00000 -0.00076 -0.00050 -0.00126 1.66976 D39 -2.57193 -0.00001 -0.00070 -0.00041 -0.00112 -2.57305 D40 2.72164 -0.00003 -0.00102 -0.00061 -0.00163 2.72001 D41 -1.38653 -0.00001 -0.00125 -0.00043 -0.00168 -1.38821 D42 0.65371 -0.00001 -0.00119 -0.00035 -0.00154 0.65217 D43 1.05850 -0.00002 -0.00086 -0.00023 -0.00109 1.05741 D44 -3.13372 -0.00001 -0.00085 -0.00004 -0.00089 -3.13461 D45 -1.03817 -0.00002 -0.00096 -0.00013 -0.00109 -1.03925 D46 -1.11581 -0.00001 -0.00055 -0.00016 -0.00071 -1.11652 D47 0.97516 0.00001 -0.00054 0.00003 -0.00051 0.97465 D48 3.07071 -0.00001 -0.00065 -0.00006 -0.00070 3.07001 D49 3.11138 0.00000 0.00001 -0.00056 -0.00055 3.11083 D50 -1.08084 0.00002 0.00002 -0.00037 -0.00035 -1.08119 D51 1.01471 0.00000 -0.00009 -0.00046 -0.00054 1.01417 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004396 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-5.442502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008491 -0.013676 0.020193 2 6 0 -0.037892 -0.027033 1.534074 3 6 0 1.087380 -0.005376 2.267239 4 6 0 2.398527 0.103913 1.621920 5 6 0 2.497306 0.407982 0.317304 6 6 0 1.269807 0.719578 -0.513551 7 6 0 1.066965 2.249214 -0.572750 8 1 0 0.859052 2.650267 0.425242 9 1 0 1.961879 2.751728 -0.957524 10 1 0 0.225672 2.505290 -1.229201 11 1 0 1.442075 0.371902 -1.542438 12 1 0 3.472281 0.515183 -0.154932 13 1 0 3.289872 -0.054615 2.225087 14 1 0 1.046145 -0.080733 3.351701 15 1 0 -1.009676 -0.135112 2.012645 16 6 0 -0.084163 -1.462015 -0.507224 17 1 0 -0.981943 -1.963740 -0.128138 18 1 0 -0.125896 -1.475150 -1.603746 19 1 0 0.786720 -2.045466 -0.189095 20 1 0 -0.871264 0.528646 -0.355415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514651 0.000000 3 C 2.492647 1.343219 0.000000 4 C 2.879519 2.441517 1.465431 0.000000 5 C 2.541706 2.845522 2.441517 1.343219 0.000000 6 C 1.553532 2.541706 2.879519 2.492647 1.514651 7 C 2.567610 3.292524 3.626173 3.345438 2.495638 8 H 2.825617 3.033472 3.239989 3.207170 2.779095 9 H 3.524076 4.234225 4.331913 3.722246 2.721216 10 H 2.820167 3.757368 4.389884 4.314719 3.456979 11 H 2.155376 3.437205 3.844709 3.316592 2.138564 12 H 3.508305 3.932945 3.438844 2.116434 1.088612 13 H 3.953567 3.398864 2.203446 1.087859 2.117024 14 H 3.490010 2.117024 1.087859 2.203446 3.398864 15 H 2.240821 1.088612 2.116434 3.438844 3.932945 16 C 1.544162 2.495638 3.345438 3.626173 3.292524 17 H 2.192193 2.721216 3.722246 4.331913 4.234225 18 H 2.188868 3.456979 4.314719 4.389884 3.757368 19 H 2.185775 2.779095 3.207170 3.239989 3.033472 20 H 1.099620 2.138564 3.316592 3.844709 3.437205 6 7 8 9 10 6 C 0.000000 7 C 1.544162 0.000000 8 H 2.185775 1.095472 0.000000 9 H 2.192193 1.096104 1.771599 0.000000 10 H 2.188868 1.097395 1.777461 1.774530 0.000000 11 H 1.099620 2.145997 3.066370 2.505173 2.475702 12 H 2.240821 2.994492 3.424055 2.815600 3.956647 13 H 3.490010 4.251686 4.057674 4.446137 5.279634 14 H 3.953567 4.564034 4.007185 5.237445 5.324036 15 H 3.508305 4.084326 3.710839 5.097636 4.359744 16 C 2.567610 3.886207 4.320880 4.705814 4.044348 17 H 3.524076 4.705814 4.998455 5.620463 4.758456 18 H 2.820167 4.044348 4.701699 4.758456 4.013450 19 H 2.825617 4.320880 4.736302 4.998455 4.701699 20 H 2.155376 2.600830 2.846875 3.651209 2.423611 11 12 13 14 15 11 H 0.000000 12 H 2.463218 0.000000 13 H 4.217880 2.454064 0.000000 14 H 4.930947 4.305546 2.510827 0.000000 15 H 4.348190 5.020878 4.305546 2.454064 0.000000 16 C 2.600830 4.084326 4.564034 4.251686 2.994492 17 H 3.651209 5.097636 5.237445 4.446137 2.815600 18 H 2.423611 4.359744 5.324036 5.279634 3.956647 19 H 2.846875 3.710839 4.007185 4.057674 3.424055 20 H 2.604827 4.348190 4.930947 4.217880 2.463218 16 17 18 19 20 16 C 0.000000 17 H 1.096104 0.000000 18 H 1.097395 1.774530 0.000000 19 H 1.095472 1.771599 1.777461 0.000000 20 H 2.145997 2.505173 2.475702 3.066370 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 -0.717546 -0.297477 -0.783348 2 6 0 -1.420836 -0.073991 0.539378 3 6 0 -0.732440 0.020083 1.688943 4 6 0 0.732440 -0.020083 1.688943 5 6 0 1.420836 0.073991 0.539378 6 6 0 0.717546 0.297477 -0.783348 7 6 0 0.717546 1.805763 -1.114273 8 1 0 0.137043 2.364182 -0.371816 9 1 0 1.736606 2.209435 -1.117482 10 1 0 0.277813 1.987402 -2.103170 11 1 0 1.285086 -0.211741 -1.575660 12 1 0 2.509437 0.070909 0.542952 13 1 0 1.250087 -0.115521 2.640977 14 1 0 -1.250087 0.115521 2.640977 15 1 0 -2.509437 -0.070909 0.542952 16 6 0 -0.717546 -1.805763 -1.114273 17 1 0 -1.736606 -2.209435 -1.117482 18 1 0 -0.277813 -1.987402 -2.103170 19 1 0 -0.137043 -2.364182 -0.371816 20 1 0 -1.285086 0.211741 -1.575660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3574250 2.2846966 1.6344078 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 369.7616772357 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= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/611205/Gau-30314.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.047538844 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018039 -0.000046189 -0.000089493 2 6 -0.000111090 -0.000028710 0.000077941 3 6 0.000177280 -0.000003106 -0.000045735 4 6 -0.000142459 -0.000006474 0.000114861 5 6 0.000131636 0.000023057 -0.000037153 6 6 -0.000076609 0.000062303 -0.000026781 7 6 0.000019398 -0.000025506 0.000013712 8 1 -0.000000895 0.000004396 -0.000019990 9 1 -0.000024700 -0.000006954 0.000008846 10 1 0.000015535 -0.000004653 0.000010885 11 1 -0.000003227 0.000005719 0.000028014 12 1 -0.000030681 -0.000008573 0.000017739 13 1 -0.000001275 -0.000022770 -0.000050224 14 1 -0.000036484 0.000033159 -0.000024737 15 1 0.000033429 0.000007817 -0.000012284 16 6 0.000001985 0.000019623 0.000028738 17 1 0.000022617 0.000007527 -0.000012982 18 1 -0.000000217 0.000000439 0.000019525 19 1 -0.000015765 0.000000188 -0.000013083 20 1 0.000023484 -0.000011292 0.000012201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177280 RMS 0.000048713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105429 RMS 0.000019771 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.17D-07 DEPred=-5.44D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.25D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00251 0.00279 0.00444 0.01284 0.01325 Eigenvalues --- 0.01586 0.02084 0.02673 0.02861 0.03910 Eigenvalues --- 0.04517 0.04707 0.05410 0.05457 0.05490 Eigenvalues --- 0.05490 0.05616 0.05625 0.06276 0.13455 Eigenvalues --- 0.14307 0.15418 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16035 0.16280 Eigenvalues --- 0.16580 0.17600 0.21007 0.21990 0.27086 Eigenvalues --- 0.28452 0.28614 0.30229 0.31146 0.31871 Eigenvalues --- 0.31967 0.32111 0.32133 0.32150 0.32153 Eigenvalues --- 0.32410 0.32809 0.33285 0.33308 0.33338 Eigenvalues --- 0.35882 0.38971 0.53697 0.57257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.31826870D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69852 -0.61668 -0.09290 0.01106 Iteration 1 RMS(Cart)= 0.00102141 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 7.69D-13 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86227 0.00004 0.00023 0.00001 0.00024 2.86251 R2 2.93575 -0.00000 -0.00014 0.00003 -0.00011 2.93564 R3 2.91804 -0.00004 -0.00022 -0.00001 -0.00023 2.91781 R4 2.07798 -0.00003 -0.00002 -0.00005 -0.00007 2.07791 R5 2.53832 0.00003 -0.00000 0.00004 0.00004 2.53836 R6 2.05718 -0.00004 0.00004 -0.00012 -0.00008 2.05709 R7 2.76926 -0.00011 -0.00037 -0.00003 -0.00040 2.76887 R8 2.05576 -0.00003 0.00003 -0.00008 -0.00005 2.05571 R9 2.53832 0.00003 -0.00000 0.00004 0.00004 2.53836 R10 2.05576 -0.00003 0.00003 -0.00008 -0.00005 2.05571 R11 2.86227 0.00004 0.00023 0.00001 0.00024 2.86251 R12 2.05718 -0.00004 0.00004 -0.00012 -0.00008 2.05709 R13 2.91804 -0.00004 -0.00022 -0.00001 -0.00023 2.91781 R14 2.07798 -0.00003 -0.00002 -0.00005 -0.00007 2.07791 R15 2.07014 -0.00002 0.00000 -0.00004 -0.00003 2.07011 R16 2.07134 -0.00003 0.00007 -0.00011 -0.00004 2.07129 R17 2.07378 -0.00002 0.00006 -0.00008 -0.00002 2.07376 R18 2.07134 -0.00003 0.00007 -0.00011 -0.00004 2.07129 R19 2.07378 -0.00002 0.00006 -0.00008 -0.00002 2.07376 R20 2.07014 -0.00002 0.00000 -0.00004 -0.00003 2.07011 A1 1.95241 -0.00000 -0.00038 0.00010 -0.00029 1.95212 A2 1.90845 -0.00000 0.00021 -0.00006 0.00014 1.90859 A3 1.89785 -0.00000 -0.00017 0.00004 -0.00013 1.89772 A4 1.95419 0.00001 0.00004 0.00009 0.00013 1.95432 A5 1.87489 -0.00001 0.00022 -0.00018 0.00004 1.87493 A6 1.87330 0.00000 0.00010 0.00002 0.00012 1.87342 A7 2.11736 -0.00003 -0.00001 -0.00025 -0.00026 2.11710 A8 2.05738 0.00002 -0.00009 0.00024 0.00015 2.05752 A9 2.10538 0.00001 0.00013 0.00002 0.00015 2.10553 A10 2.10643 0.00003 -0.00008 0.00012 0.00004 2.10647 A11 2.10744 -0.00005 0.00010 -0.00033 -0.00023 2.10721 A12 2.06925 0.00002 -0.00001 0.00021 0.00019 2.06944 A13 2.10643 0.00003 -0.00008 0.00012 0.00004 2.10647 A14 2.06925 0.00002 -0.00001 0.00021 0.00019 2.06944 A15 2.10744 -0.00005 0.00010 -0.00033 -0.00023 2.10721 A16 2.11736 -0.00003 -0.00001 -0.00025 -0.00026 2.11710 A17 2.10538 0.00001 0.00013 0.00002 0.00015 2.10553 A18 2.05738 0.00002 -0.00009 0.00024 0.00015 2.05752 A19 1.95241 -0.00000 -0.00038 0.00010 -0.00029 1.95212 A20 1.95419 0.00001 0.00004 0.00009 0.00013 1.95432 A21 1.87489 -0.00001 0.00022 -0.00018 0.00004 1.87493 A22 1.90845 -0.00000 0.00021 -0.00006 0.00014 1.90859 A23 1.89785 -0.00000 -0.00017 0.00004 -0.00013 1.89772 A24 1.87330 0.00000 0.00010 0.00002 0.00012 1.87342 A25 1.93121 0.00002 0.00009 0.00008 0.00017 1.93138 A26 1.93944 0.00000 0.00021 -0.00014 0.00007 1.93951 A27 1.93349 -0.00001 0.00011 -0.00010 0.00001 1.93350 A28 1.88275 -0.00001 -0.00006 0.00002 -0.00004 1.88271 A29 1.89023 -0.00001 -0.00011 0.00003 -0.00008 1.89015 A30 1.88488 -0.00000 -0.00025 0.00011 -0.00014 1.88474 A31 1.93944 0.00000 0.00021 -0.00014 0.00007 1.93951 A32 1.93349 -0.00001 0.00011 -0.00010 0.00001 1.93350 A33 1.93121 0.00002 0.00009 0.00008 0.00017 1.93138 A34 1.88488 -0.00000 -0.00025 0.00011 -0.00014 1.88474 A35 1.88275 -0.00001 -0.00006 0.00002 -0.00004 1.88271 A36 1.89023 -0.00001 -0.00011 0.00003 -0.00008 1.89015 D1 -0.50521 -0.00001 -0.00101 0.00007 -0.00094 -0.50614 D2 2.72001 -0.00001 -0.00140 -0.00003 -0.00143 2.71858 D3 1.66976 0.00000 -0.00107 0.00021 -0.00087 1.66889 D4 -1.38821 -0.00000 -0.00147 0.00011 -0.00136 -1.38957 D5 -2.57305 0.00000 -0.00094 0.00021 -0.00072 -2.57377 D6 0.65217 -0.00000 -0.00133 0.00011 -0.00122 0.65096 D7 0.69058 0.00002 0.00137 0.00014 0.00150 0.69208 D8 -1.45870 0.00001 0.00135 0.00008 0.00144 -1.45726 D9 2.77202 0.00001 0.00107 0.00013 0.00119 2.77321 D10 -1.45870 0.00001 0.00135 0.00008 0.00144 -1.45726 D11 2.67521 0.00000 0.00134 0.00003 0.00137 2.67658 D12 0.62274 -0.00000 0.00105 0.00007 0.00113 0.62387 D13 2.77202 0.00001 0.00107 0.00013 0.00119 2.77321 D14 0.62274 -0.00000 0.00105 0.00007 0.00113 0.62387 D15 -1.42973 -0.00001 0.00077 0.00011 0.00089 -1.42884 D16 0.97465 -0.00000 0.00010 -0.00001 0.00009 0.97474 D17 3.07001 -0.00001 -0.00000 -0.00003 -0.00003 3.06998 D18 -1.11652 -0.00001 -0.00001 0.00000 -0.00001 -1.11653 D19 -3.13461 0.00000 -0.00021 0.00013 -0.00008 -3.13469 D20 -1.03925 -0.00000 -0.00032 0.00011 -0.00021 -1.03946 D21 1.05741 -0.00000 -0.00033 0.00014 -0.00019 1.05722 D22 -1.08119 0.00000 0.00014 -0.00003 0.00011 -1.08108 D23 1.01417 -0.00000 0.00004 -0.00005 -0.00001 1.01416 D24 3.11083 -0.00000 0.00002 -0.00002 0.00001 3.11083 D25 0.05711 -0.00001 -0.00007 -0.00026 -0.00033 0.05677 D26 -3.07140 -0.00001 -0.00062 -0.00014 -0.00076 -3.07216 D27 3.11279 -0.00000 0.00032 -0.00015 0.00017 3.11296 D28 -0.01572 -0.00001 -0.00022 -0.00003 -0.00025 -0.01597 D29 0.19581 0.00001 0.00067 0.00036 0.00103 0.19684 D30 -2.95859 0.00002 0.00120 0.00024 0.00144 -2.95715 D31 -2.95859 0.00002 0.00120 0.00024 0.00144 -2.95715 D32 0.17020 0.00002 0.00173 0.00012 0.00185 0.17205 D33 0.05711 -0.00001 -0.00007 -0.00026 -0.00033 0.05677 D34 3.11279 -0.00000 0.00032 -0.00015 0.00017 3.11296 D35 -3.07140 -0.00001 -0.00062 -0.00014 -0.00076 -3.07216 D36 -0.01572 -0.00001 -0.00022 -0.00003 -0.00025 -0.01597 D37 -0.50521 -0.00001 -0.00101 0.00007 -0.00094 -0.50614 D38 1.66976 0.00000 -0.00107 0.00021 -0.00087 1.66889 D39 -2.57305 0.00000 -0.00094 0.00021 -0.00072 -2.57377 D40 2.72001 -0.00001 -0.00140 -0.00003 -0.00143 2.71858 D41 -1.38821 -0.00000 -0.00147 0.00011 -0.00136 -1.38957 D42 0.65217 -0.00000 -0.00133 0.00011 -0.00122 0.65096 D43 1.05741 -0.00000 -0.00033 0.00014 -0.00019 1.05722 D44 -3.13461 0.00000 -0.00021 0.00013 -0.00008 -3.13469 D45 -1.03925 -0.00000 -0.00032 0.00011 -0.00021 -1.03946 D46 -1.11652 -0.00001 -0.00001 0.00000 -0.00001 -1.11653 D47 0.97465 -0.00000 0.00010 -0.00001 0.00009 0.97474 D48 3.07001 -0.00001 -0.00000 -0.00003 -0.00003 3.06998 D49 3.11083 -0.00000 0.00002 -0.00002 0.00001 3.11083 D50 -1.08119 0.00000 0.00014 -0.00003 0.00011 -1.08108 D51 1.01417 -0.00000 0.00004 -0.00005 -0.00001 1.01416 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003829 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-2.155992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008468 -0.013864 0.019794 2 6 0 -0.038141 -0.026348 1.533803 3 6 0 1.087242 -0.004675 2.266839 4 6 0 2.398217 0.103336 1.621430 5 6 0 2.497166 0.407404 0.316803 6 6 0 1.269526 0.719849 -0.513756 7 6 0 1.066741 2.249411 -0.571870 8 1 0 0.858916 2.649942 0.426330 9 1 0 1.961548 2.752212 -0.956454 10 1 0 0.225423 2.505976 -1.228080 11 1 0 1.441709 0.372775 -1.542818 12 1 0 3.472087 0.513530 -0.155685 13 1 0 3.289581 -0.056469 2.224186 14 1 0 1.045811 -0.078707 3.351360 15 1 0 -1.009974 -0.133323 2.012421 16 6 0 -0.083354 -1.462373 -0.506940 17 1 0 -0.980950 -1.964406 -0.127895 18 1 0 -0.124935 -1.476032 -1.603452 19 1 0 0.787699 -2.045373 -0.188510 20 1 0 -0.871441 0.527922 -0.356112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514777 0.000000 3 C 2.492599 1.343242 0.000000 4 C 2.879214 2.441380 1.465222 0.000000 5 C 2.541515 2.845524 2.441380 1.343242 0.000000 6 C 1.553473 2.541515 2.879214 2.492599 1.514777 7 C 2.567571 3.291459 3.624858 3.345000 2.495765 8 H 2.825667 3.032117 3.238302 3.206698 2.779359 9 H 3.524026 4.233264 4.330642 3.721923 2.721433 10 H 2.820257 3.756344 4.388685 4.314327 3.457092 11 H 2.155325 3.437273 3.844685 3.316620 2.138546 12 H 3.507933 3.932879 3.438698 2.116505 1.088568 13 H 3.953082 3.398715 2.203361 1.087834 2.116886 14 H 3.489931 2.116886 1.087834 2.203361 3.398715 15 H 2.240995 1.088568 2.116505 3.438698 3.932879 16 C 1.544040 2.495765 3.345000 3.624858 3.291459 17 H 2.192117 2.721433 3.721923 4.330642 4.233264 18 H 2.188757 3.457092 4.314327 4.388685 3.756344 19 H 2.185777 2.779359 3.206698 3.238302 3.032117 20 H 1.099580 2.138546 3.316620 3.844685 3.437273 6 7 8 9 10 6 C 0.000000 7 C 1.544040 0.000000 8 H 2.185777 1.095454 0.000000 9 H 2.192117 1.096080 1.771538 0.000000 10 H 2.188757 1.097385 1.777389 1.774413 0.000000 11 H 1.099580 2.145950 3.066379 2.505149 2.475673 12 H 2.240995 2.995360 3.425151 2.816853 3.957360 13 H 3.489931 4.251591 4.057718 4.446216 5.279519 14 H 3.953082 4.562050 4.004529 5.235450 5.322113 15 H 3.507933 4.082736 3.708774 5.096124 4.358091 16 C 2.567571 3.886422 4.320880 4.705997 4.045142 17 H 3.524026 4.705997 4.998448 5.620613 4.759208 18 H 2.820257 4.045142 4.702301 4.759208 4.014977 19 H 2.825667 4.320880 4.735936 4.998448 4.702301 20 H 2.155325 2.601274 2.847687 3.651534 2.424075 11 12 13 14 15 11 H 0.000000 12 H 2.463003 0.000000 13 H 4.217724 2.453975 0.000000 14 H 4.930877 4.305452 2.511079 0.000000 15 H 4.348173 5.020754 4.305452 2.453975 0.000000 16 C 2.601274 4.082736 4.562050 4.251591 2.995360 17 H 3.651534 5.096124 5.235450 4.446216 2.816853 18 H 2.424075 4.358091 5.322113 5.279519 3.957360 19 H 2.847687 3.708774 4.004529 4.057718 3.425151 20 H 2.604420 4.348173 4.930877 4.217724 2.463003 16 17 18 19 20 16 C 0.000000 17 H 1.096080 0.000000 18 H 1.097385 1.774413 0.000000 19 H 1.095454 1.771538 1.777389 0.000000 20 H 2.145950 2.505149 2.475673 3.066379 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 -0.717497 -0.297519 -0.783585 2 6 0 -1.420891 -0.072944 0.539046 3 6 0 -0.732312 0.020926 1.688544 4 6 0 0.732312 -0.020926 1.688544 5 6 0 1.420891 0.072944 0.539046 6 6 0 0.717497 0.297519 -0.783585 7 6 0 0.717497 1.805898 -1.113513 8 1 0 0.137087 2.363996 -0.370768 9 1 0 1.736520 2.209597 -1.116637 10 1 0 0.277737 1.988183 -2.102268 11 1 0 1.284954 -0.211290 -1.576164 12 1 0 2.509444 0.068454 0.542504 13 1 0 1.249997 -0.117836 2.640381 14 1 0 -1.249997 0.117836 2.640381 15 1 0 -2.509444 -0.068454 0.542504 16 6 0 -0.717497 -1.805898 -1.113513 17 1 0 -1.736520 -2.209597 -1.116637 18 1 0 -0.277737 -1.988183 -2.102268 19 1 0 -0.137087 -2.363996 -0.370768 20 1 0 -1.284954 0.211290 -1.576164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576267 2.2845984 1.6352085 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 369.7807564491 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= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/611205/Gau-30314.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000139 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.047539062 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012777 -0.000006291 0.000003584 2 6 -0.000058643 -0.000012073 0.000002106 3 6 0.000028837 0.000001275 0.000007890 4 6 -0.000011236 -0.000006118 0.000027052 5 6 0.000038255 0.000017683 -0.000042581 6 6 -0.000004156 0.000003920 0.000013529 7 6 -0.000001579 0.000024081 -0.000007802 8 1 0.000000287 -0.000003301 -0.000005584 9 1 -0.000005237 -0.000008492 0.000005858 10 1 0.000002977 -0.000005041 0.000006594 11 1 -0.000008690 0.000001599 0.000002937 12 1 -0.000007824 -0.000002017 0.000013277 13 1 0.000004811 -0.000003171 -0.000014459 14 1 -0.000013989 0.000005696 -0.000003760 15 1 0.000015434 -0.000000077 0.000001830 16 6 -0.000007867 -0.000021482 -0.000010949 17 1 0.000008717 0.000007535 0.000001051 18 1 0.000003981 0.000003126 0.000007220 19 1 -0.000004230 0.000004385 -0.000002243 20 1 0.000007375 -0.000001237 -0.000005548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058643 RMS 0.000014339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019640 RMS 0.000006564 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.18D-07 DEPred=-2.16D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.42D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00251 0.00284 0.00427 0.01275 0.01326 Eigenvalues --- 0.01586 0.02062 0.02673 0.02861 0.03910 Eigenvalues --- 0.04528 0.04706 0.05349 0.05456 0.05489 Eigenvalues --- 0.05490 0.05625 0.05660 0.06283 0.13125 Eigenvalues --- 0.13622 0.15416 0.15958 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16441 Eigenvalues --- 0.16740 0.17598 0.20495 0.21989 0.27455 Eigenvalues --- 0.28593 0.28614 0.30228 0.31197 0.31871 Eigenvalues --- 0.32007 0.32111 0.32133 0.32137 0.32150 Eigenvalues --- 0.32263 0.32619 0.33267 0.33308 0.33338 Eigenvalues --- 0.33920 0.39143 0.53696 0.56996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.25164396D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.22348 -0.28342 0.05994 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015121 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86251 0.00001 0.00004 -0.00001 0.00003 2.86254 R2 2.93564 0.00001 -0.00002 0.00002 0.00000 2.93564 R3 2.91781 0.00001 -0.00004 0.00004 0.00001 2.91782 R4 2.07791 -0.00000 -0.00001 -0.00000 -0.00001 2.07789 R5 2.53836 0.00002 0.00001 0.00003 0.00004 2.53840 R6 2.05709 -0.00001 -0.00002 -0.00002 -0.00004 2.05705 R7 2.76887 0.00001 -0.00006 0.00005 -0.00001 2.76886 R8 2.05571 -0.00000 -0.00001 0.00000 -0.00001 2.05570 R9 2.53836 0.00002 0.00001 0.00003 0.00004 2.53840 R10 2.05571 -0.00000 -0.00001 0.00000 -0.00001 2.05570 R11 2.86251 0.00001 0.00004 -0.00001 0.00003 2.86254 R12 2.05709 -0.00001 -0.00002 -0.00002 -0.00004 2.05705 R13 2.91781 0.00001 -0.00004 0.00004 0.00001 2.91782 R14 2.07791 -0.00000 -0.00001 -0.00000 -0.00001 2.07789 R15 2.07011 -0.00001 -0.00001 -0.00001 -0.00002 2.07009 R16 2.07129 -0.00001 -0.00001 -0.00001 -0.00003 2.07126 R17 2.07376 -0.00001 -0.00001 -0.00002 -0.00002 2.07373 R18 2.07129 -0.00001 -0.00001 -0.00001 -0.00003 2.07126 R19 2.07376 -0.00001 -0.00001 -0.00002 -0.00002 2.07373 R20 2.07011 -0.00001 -0.00001 -0.00001 -0.00002 2.07009 A1 1.95212 0.00001 -0.00004 0.00003 -0.00001 1.95211 A2 1.90859 -0.00000 0.00002 0.00001 0.00003 1.90862 A3 1.89772 -0.00000 -0.00001 0.00003 0.00002 1.89774 A4 1.95432 0.00000 0.00002 0.00004 0.00006 1.95439 A5 1.87493 -0.00001 -0.00001 -0.00008 -0.00009 1.87484 A6 1.87342 -0.00000 0.00002 -0.00004 -0.00003 1.87339 A7 2.11710 -0.00001 -0.00005 -0.00006 -0.00011 2.11699 A8 2.05752 0.00002 0.00004 0.00008 0.00012 2.05764 A9 2.10553 -0.00000 0.00002 -0.00002 -0.00000 2.10553 A10 2.10647 0.00001 0.00001 0.00002 0.00003 2.10650 A11 2.10721 -0.00002 -0.00006 -0.00006 -0.00011 2.10709 A12 2.06944 0.00001 0.00004 0.00004 0.00008 2.06952 A13 2.10647 0.00001 0.00001 0.00002 0.00003 2.10650 A14 2.06944 0.00001 0.00004 0.00004 0.00008 2.06952 A15 2.10721 -0.00002 -0.00006 -0.00006 -0.00011 2.10709 A16 2.11710 -0.00001 -0.00005 -0.00006 -0.00011 2.11699 A17 2.10553 -0.00000 0.00002 -0.00002 -0.00000 2.10553 A18 2.05752 0.00002 0.00004 0.00008 0.00012 2.05764 A19 1.95212 0.00001 -0.00004 0.00003 -0.00001 1.95211 A20 1.95432 0.00000 0.00002 0.00004 0.00006 1.95439 A21 1.87493 -0.00001 -0.00001 -0.00008 -0.00009 1.87484 A22 1.90859 -0.00000 0.00002 0.00001 0.00003 1.90862 A23 1.89772 -0.00000 -0.00001 0.00003 0.00002 1.89774 A24 1.87342 -0.00000 0.00002 -0.00004 -0.00003 1.87339 A25 1.93138 0.00000 0.00003 -0.00002 0.00001 1.93139 A26 1.93951 -0.00001 0.00000 -0.00005 -0.00005 1.93946 A27 1.93350 -0.00000 0.00000 -0.00001 -0.00001 1.93349 A28 1.88271 0.00000 -0.00001 0.00001 0.00001 1.88271 A29 1.89015 0.00000 -0.00001 0.00001 0.00000 1.89016 A30 1.88474 0.00001 -0.00001 0.00005 0.00004 1.88478 A31 1.93951 -0.00001 0.00000 -0.00005 -0.00005 1.93946 A32 1.93350 -0.00000 0.00000 -0.00001 -0.00001 1.93349 A33 1.93138 0.00000 0.00003 -0.00002 0.00001 1.93139 A34 1.88474 0.00001 -0.00001 0.00005 0.00004 1.88478 A35 1.88271 0.00000 -0.00001 0.00001 0.00001 1.88271 A36 1.89015 0.00000 -0.00001 0.00001 0.00000 1.89016 D1 -0.50614 0.00000 -0.00014 0.00001 -0.00013 -0.50627 D2 2.71858 -0.00000 -0.00022 -0.00002 -0.00024 2.71834 D3 1.66889 0.00001 -0.00012 0.00009 -0.00003 1.66886 D4 -1.38957 0.00000 -0.00020 0.00006 -0.00014 -1.38971 D5 -2.57377 0.00000 -0.00009 0.00006 -0.00003 -2.57380 D6 0.65096 0.00000 -0.00018 0.00004 -0.00014 0.65082 D7 0.69208 0.00001 0.00023 0.00005 0.00028 0.69236 D8 -1.45726 0.00000 0.00021 -0.00002 0.00020 -1.45706 D9 2.77321 0.00001 0.00019 0.00006 0.00025 2.77346 D10 -1.45726 0.00000 0.00021 -0.00002 0.00020 -1.45706 D11 2.67658 -0.00000 0.00020 -0.00008 0.00011 2.67669 D12 0.62387 0.00000 0.00017 -0.00001 0.00016 0.62403 D13 2.77321 0.00001 0.00019 0.00006 0.00025 2.77346 D14 0.62387 0.00000 0.00017 -0.00001 0.00016 0.62403 D15 -1.42884 0.00000 0.00015 0.00007 0.00021 -1.42863 D16 0.97474 -0.00000 0.00005 -0.00007 -0.00001 0.97473 D17 3.06998 -0.00000 0.00004 -0.00004 -0.00000 3.06997 D18 -1.11653 -0.00000 0.00004 -0.00004 0.00000 -1.11653 D19 -3.13469 0.00000 0.00004 0.00001 0.00004 -3.13465 D20 -1.03946 0.00001 0.00002 0.00003 0.00005 -1.03941 D21 1.05722 0.00001 0.00002 0.00003 0.00006 1.05728 D22 -1.08108 -0.00000 0.00005 -0.00009 -0.00004 -1.08112 D23 1.01416 -0.00000 0.00003 -0.00006 -0.00003 1.01412 D24 3.11083 -0.00000 0.00003 -0.00006 -0.00003 3.11081 D25 0.05677 -0.00000 -0.00006 -0.00005 -0.00011 0.05666 D26 -3.07216 -0.00000 -0.00012 -0.00004 -0.00017 -3.07232 D27 3.11296 0.00000 0.00002 -0.00002 0.00000 3.11296 D28 -0.01597 0.00000 -0.00004 -0.00001 -0.00005 -0.01602 D29 0.19684 0.00000 0.00017 0.00007 0.00024 0.19708 D30 -2.95715 0.00000 0.00023 0.00006 0.00029 -2.95685 D31 -2.95715 0.00000 0.00023 0.00006 0.00029 -2.95685 D32 0.17205 0.00001 0.00029 0.00005 0.00035 0.17239 D33 0.05677 -0.00000 -0.00006 -0.00005 -0.00011 0.05666 D34 3.11296 0.00000 0.00002 -0.00002 0.00000 3.11296 D35 -3.07216 -0.00000 -0.00012 -0.00004 -0.00017 -3.07232 D36 -0.01597 0.00000 -0.00004 -0.00001 -0.00005 -0.01602 D37 -0.50614 0.00000 -0.00014 0.00001 -0.00013 -0.50627 D38 1.66889 0.00001 -0.00012 0.00009 -0.00003 1.66886 D39 -2.57377 0.00000 -0.00009 0.00006 -0.00003 -2.57380 D40 2.71858 -0.00000 -0.00022 -0.00002 -0.00024 2.71834 D41 -1.38957 0.00000 -0.00020 0.00006 -0.00014 -1.38971 D42 0.65096 0.00000 -0.00018 0.00004 -0.00014 0.65082 D43 1.05722 0.00001 0.00002 0.00003 0.00006 1.05728 D44 -3.13469 0.00000 0.00004 0.00001 0.00004 -3.13465 D45 -1.03946 0.00001 0.00002 0.00003 0.00005 -1.03941 D46 -1.11653 -0.00000 0.00004 -0.00004 0.00000 -1.11653 D47 0.97474 -0.00000 0.00005 -0.00007 -0.00001 0.97473 D48 3.06998 -0.00000 0.00004 -0.00004 -0.00000 3.06997 D49 3.11083 -0.00000 0.00003 -0.00006 -0.00003 3.11081 D50 -1.08108 -0.00000 0.00005 -0.00009 -0.00004 -1.08112 D51 1.01416 -0.00000 0.00003 -0.00006 -0.00003 1.01412 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.624204D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5535 -DE/DX = 0.0 ! ! R3 R(1,16) 1.544 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4652 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,7) 1.544 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0961 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0974 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0961 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0974 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8484 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.3541 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7311 -DE/DX = 0.0 ! ! A4 A(6,1,16) 111.9743 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.4255 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.339 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3009 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.8873 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.6379 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6918 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.734 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.5703 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6918 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.5703 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.734 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3009 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.6379 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.8873 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.8484 -DE/DX = 0.0 ! ! A20 A(1,6,7) 111.9743 -DE/DX = 0.0 ! ! A21 A(1,6,11) 107.4255 -DE/DX = 0.0 ! ! A22 A(5,6,7) 109.3541 -DE/DX = 0.0 ! ! A23 A(5,6,11) 108.7311 -DE/DX = 0.0 ! ! A24 A(7,6,11) 107.339 -DE/DX = 0.0 ! ! A25 A(6,7,8) 110.66 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.1257 -DE/DX = 0.0 ! ! A27 A(6,7,10) 110.7811 -DE/DX = 0.0 ! ! A28 A(8,7,9) 107.8711 -DE/DX = 0.0 ! ! A29 A(8,7,10) 108.2979 -DE/DX = 0.0 ! ! A30 A(9,7,10) 107.9877 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.1257 -DE/DX = 0.0 ! ! A32 A(1,16,18) 110.7811 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.66 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.9877 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.8711 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.2979 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.9999 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 155.7633 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 95.6202 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -79.6166 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -147.4661 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) 37.2971 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.6535 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -83.4949 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 158.8934 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -83.4949 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 153.3566 -DE/DX = 0.0 ! ! D12 D(16,1,6,11) 35.7449 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 158.8934 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 35.7449 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -81.8668 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) 55.8486 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) 175.8968 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) -63.9723 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) -179.6048 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) -59.5566 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) 60.5743 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) -61.9413 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 58.1068 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) 178.2377 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 3.2528 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) -176.0216 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 178.3594 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) -0.915 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 11.278 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -169.4321 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -169.4321 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) 9.8577 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 3.2528 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) 178.3594 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -176.0216 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) -0.915 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -28.9999 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 95.6202 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -147.4661 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 155.7633 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) -79.6166 -DE/DX = 0.0 ! ! D42 D(12,5,6,11) 37.2971 -DE/DX = 0.0 ! ! D43 D(1,6,7,8) 60.5743 -DE/DX = 0.0 ! ! D44 D(1,6,7,9) -179.6048 -DE/DX = 0.0 ! ! D45 D(1,6,7,10) -59.5566 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -63.9723 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) 55.8486 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) 175.8968 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) 178.2377 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) -61.9413 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) 58.1068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008468 -0.013864 0.019794 2 6 0 -0.038141 -0.026348 1.533803 3 6 0 1.087242 -0.004675 2.266839 4 6 0 2.398217 0.103336 1.621430 5 6 0 2.497166 0.407404 0.316803 6 6 0 1.269526 0.719849 -0.513756 7 6 0 1.066741 2.249411 -0.571870 8 1 0 0.858916 2.649942 0.426330 9 1 0 1.961548 2.752212 -0.956454 10 1 0 0.225423 2.505976 -1.228080 11 1 0 1.441709 0.372775 -1.542818 12 1 0 3.472087 0.513530 -0.155685 13 1 0 3.289581 -0.056469 2.224186 14 1 0 1.045811 -0.078707 3.351360 15 1 0 -1.009974 -0.133323 2.012421 16 6 0 -0.083354 -1.462373 -0.506940 17 1 0 -0.980950 -1.964406 -0.127895 18 1 0 -0.124935 -1.476032 -1.603452 19 1 0 0.787699 -2.045373 -0.188510 20 1 0 -0.871441 0.527922 -0.356112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514777 0.000000 3 C 2.492599 1.343242 0.000000 4 C 2.879214 2.441380 1.465222 0.000000 5 C 2.541515 2.845524 2.441380 1.343242 0.000000 6 C 1.553473 2.541515 2.879214 2.492599 1.514777 7 C 2.567571 3.291459 3.624858 3.345000 2.495765 8 H 2.825667 3.032117 3.238302 3.206698 2.779359 9 H 3.524026 4.233264 4.330642 3.721923 2.721433 10 H 2.820257 3.756344 4.388685 4.314327 3.457092 11 H 2.155325 3.437273 3.844685 3.316620 2.138546 12 H 3.507933 3.932879 3.438698 2.116505 1.088568 13 H 3.953082 3.398715 2.203361 1.087834 2.116886 14 H 3.489931 2.116886 1.087834 2.203361 3.398715 15 H 2.240995 1.088568 2.116505 3.438698 3.932879 16 C 1.544040 2.495765 3.345000 3.624858 3.291459 17 H 2.192117 2.721433 3.721923 4.330642 4.233264 18 H 2.188757 3.457092 4.314327 4.388685 3.756344 19 H 2.185777 2.779359 3.206698 3.238302 3.032117 20 H 1.099580 2.138546 3.316620 3.844685 3.437273 6 7 8 9 10 6 C 0.000000 7 C 1.544040 0.000000 8 H 2.185777 1.095454 0.000000 9 H 2.192117 1.096080 1.771538 0.000000 10 H 2.188757 1.097385 1.777389 1.774413 0.000000 11 H 1.099580 2.145950 3.066379 2.505149 2.475673 12 H 2.240995 2.995360 3.425151 2.816853 3.957360 13 H 3.489931 4.251591 4.057718 4.446216 5.279519 14 H 3.953082 4.562050 4.004529 5.235450 5.322113 15 H 3.507933 4.082736 3.708774 5.096124 4.358091 16 C 2.567571 3.886422 4.320880 4.705997 4.045142 17 H 3.524026 4.705997 4.998448 5.620613 4.759208 18 H 2.820257 4.045142 4.702301 4.759208 4.014977 19 H 2.825667 4.320880 4.735936 4.998448 4.702301 20 H 2.155325 2.601274 2.847687 3.651534 2.424075 11 12 13 14 15 11 H 0.000000 12 H 2.463003 0.000000 13 H 4.217724 2.453975 0.000000 14 H 4.930877 4.305452 2.511079 0.000000 15 H 4.348173 5.020754 4.305452 2.453975 0.000000 16 C 2.601274 4.082736 4.562050 4.251591 2.995360 17 H 3.651534 5.096124 5.235450 4.446216 2.816853 18 H 2.424075 4.358091 5.322113 5.279519 3.957360 19 H 2.847687 3.708774 4.004529 4.057718 3.425151 20 H 2.604420 4.348173 4.930877 4.217724 2.463003 16 17 18 19 20 16 C 0.000000 17 H 1.096080 0.000000 18 H 1.097385 1.774413 0.000000 19 H 1.095454 1.771538 1.777389 0.000000 20 H 2.145950 2.505149 2.475673 3.066379 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 -0.717497 -0.297519 -0.783585 2 6 0 -1.420891 -0.072944 0.539046 3 6 0 -0.732312 0.020926 1.688544 4 6 0 0.732312 -0.020926 1.688544 5 6 0 1.420891 0.072944 0.539046 6 6 0 0.717497 0.297519 -0.783585 7 6 0 0.717497 1.805898 -1.113513 8 1 0 0.137087 2.363996 -0.370768 9 1 0 1.736520 2.209597 -1.116637 10 1 0 0.277737 1.988183 -2.102268 11 1 0 1.284954 -0.211290 -1.576164 12 1 0 2.509444 0.068454 0.542504 13 1 0 1.249997 -0.117836 2.640381 14 1 0 -1.249997 0.117836 2.640381 15 1 0 -2.509444 -0.068454 0.542504 16 6 0 -0.717497 -1.805898 -1.113513 17 1 0 -1.736520 -2.209597 -1.116637 18 1 0 -0.277737 -1.988183 -2.102268 19 1 0 -0.137087 -2.363996 -0.370768 20 1 0 -1.284954 0.211290 -1.576164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576267 2.2845984 1.6352085 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18841 -10.18821 -10.17957 -10.17943 -10.17875 Alpha occ. eigenvalues -- -10.17856 -10.17115 -10.17115 -0.83943 -0.75900 Alpha occ. eigenvalues -- -0.75101 -0.69608 -0.63808 -0.58575 -0.57857 Alpha occ. eigenvalues -- -0.50250 -0.46546 -0.44146 -0.43660 -0.41725 Alpha occ. eigenvalues -- -0.40366 -0.39513 -0.37514 -0.36763 -0.34468 Alpha occ. eigenvalues -- -0.33455 -0.31505 -0.30100 -0.29900 -0.20622 Alpha virt. eigenvalues -- -0.01730 0.08339 0.10029 0.12480 0.12741 Alpha virt. eigenvalues -- 0.13698 0.16038 0.16734 0.17366 0.18102 Alpha virt. eigenvalues -- 0.18201 0.18392 0.19413 0.21589 0.22937 Alpha virt. eigenvalues -- 0.25326 0.26879 0.26936 0.27326 0.34340 Alpha virt. eigenvalues -- 0.44200 0.49319 0.49666 0.50446 0.51795 Alpha virt. eigenvalues -- 0.52729 0.54872 0.58081 0.58812 0.60727 Alpha virt. eigenvalues -- 0.62356 0.63201 0.64028 0.66232 0.68002 Alpha virt. eigenvalues -- 0.68234 0.69961 0.75039 0.76630 0.81390 Alpha virt. eigenvalues -- 0.81882 0.83522 0.84882 0.87421 0.87463 Alpha virt. eigenvalues -- 0.88417 0.89550 0.90151 0.91536 0.93641 Alpha virt. eigenvalues -- 0.94245 0.95951 0.96632 0.97968 0.98819 Alpha virt. eigenvalues -- 1.00435 1.03119 1.09662 1.16093 1.16931 Alpha virt. eigenvalues -- 1.21015 1.34870 1.36222 1.41216 1.44390 Alpha virt. eigenvalues -- 1.49536 1.51084 1.52809 1.57879 1.70383 Alpha virt. eigenvalues -- 1.71575 1.75347 1.76773 1.80874 1.84343 Alpha virt. eigenvalues -- 1.87440 1.87745 1.90121 1.94262 1.95408 Alpha virt. eigenvalues -- 1.98011 2.01179 2.02237 2.08351 2.13239 Alpha virt. eigenvalues -- 2.16877 2.17361 2.21254 2.24182 2.26376 Alpha virt. eigenvalues -- 2.27111 2.33114 2.38263 2.40230 2.40641 Alpha virt. eigenvalues -- 2.52182 2.52617 2.58307 2.63047 2.65283 Alpha virt. eigenvalues -- 2.69263 2.73092 2.75979 2.79049 2.96687 Alpha virt. eigenvalues -- 3.18522 4.11150 4.16554 4.20358 4.28919 Alpha virt. eigenvalues -- 4.34961 4.49418 4.50452 4.66915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953663 0.371230 -0.032794 -0.026031 -0.025168 0.372960 2 C 0.371230 4.967762 0.656397 -0.034305 -0.040933 -0.025168 3 C -0.032794 0.656397 4.835100 0.436857 -0.034305 -0.026031 4 C -0.026031 -0.034305 0.436857 4.835100 0.656397 -0.032794 5 C -0.025168 -0.040933 -0.034305 0.656397 4.967762 0.371230 6 C 0.372960 -0.025168 -0.026031 -0.032794 0.371230 4.953663 7 C -0.039856 -0.000500 0.000150 -0.006149 -0.051226 0.359390 8 H -0.007037 0.004698 0.002187 0.003141 -0.007096 -0.030872 9 H 0.004610 -0.000119 -0.000011 0.000044 -0.002410 -0.030372 10 H -0.004077 -0.000646 -0.000105 0.000141 0.005705 -0.028966 11 H -0.048747 0.004514 0.000695 0.003953 -0.037534 0.368686 12 H 0.004130 0.000335 0.005072 -0.038574 0.357500 -0.049380 13 H 0.000122 0.005758 -0.047311 0.360108 -0.048647 0.005864 14 H 0.005864 -0.048647 0.360108 -0.047311 0.005758 0.000122 15 H -0.049380 0.357500 -0.038574 0.005072 0.000335 0.004130 16 C 0.359390 -0.051226 -0.006149 0.000150 -0.000500 -0.039856 17 H -0.030372 -0.002410 0.000044 -0.000011 -0.000119 0.004610 18 H -0.028966 0.005705 0.000141 -0.000105 -0.000646 -0.004077 19 H -0.030872 -0.007096 0.003141 0.002187 0.004698 -0.007037 20 H 0.368686 -0.037534 0.003953 0.000695 0.004514 -0.048747 7 8 9 10 11 12 1 C -0.039856 -0.007037 0.004610 -0.004077 -0.048747 0.004130 2 C -0.000500 0.004698 -0.000119 -0.000646 0.004514 0.000335 3 C 0.000150 0.002187 -0.000011 -0.000105 0.000695 0.005072 4 C -0.006149 0.003141 0.000044 0.000141 0.003953 -0.038574 5 C -0.051226 -0.007096 -0.002410 0.005705 -0.037534 0.357500 6 C 0.359390 -0.030872 -0.030372 -0.028966 0.368686 -0.049380 7 C 5.125365 0.375695 0.369736 0.360148 -0.046609 0.001261 8 H 0.375695 0.558268 -0.030325 -0.030773 0.005548 -0.000242 9 H 0.369736 -0.030325 0.579603 -0.030772 -0.003295 0.002298 10 H 0.360148 -0.030773 -0.030772 0.589378 -0.003244 -0.000161 11 H -0.046609 0.005548 -0.003295 -0.003244 0.638051 -0.005322 12 H 0.001261 -0.000242 0.002298 -0.000161 -0.005322 0.608048 13 H -0.000135 -0.000058 -0.000010 0.000006 -0.000171 -0.007947 14 H -0.000023 -0.000003 -0.000001 -0.000001 0.000010 -0.000169 15 H 0.000013 -0.000198 0.000007 -0.000012 -0.000171 0.000015 16 C 0.005315 0.000112 -0.000159 -0.000196 -0.007347 0.000013 17 H -0.000159 0.000004 0.000002 -0.000008 0.000096 0.000007 18 H -0.000196 -0.000004 -0.000008 0.000062 0.005983 -0.000012 19 H 0.000112 -0.000003 0.000004 -0.000004 -0.000164 -0.000198 20 H -0.007347 -0.000164 0.000096 0.005983 0.000863 -0.000171 13 14 15 16 17 18 1 C 0.000122 0.005864 -0.049380 0.359390 -0.030372 -0.028966 2 C 0.005758 -0.048647 0.357500 -0.051226 -0.002410 0.005705 3 C -0.047311 0.360108 -0.038574 -0.006149 0.000044 0.000141 4 C 0.360108 -0.047311 0.005072 0.000150 -0.000011 -0.000105 5 C -0.048647 0.005758 0.000335 -0.000500 -0.000119 -0.000646 6 C 0.005864 0.000122 0.004130 -0.039856 0.004610 -0.004077 7 C -0.000135 -0.000023 0.000013 0.005315 -0.000159 -0.000196 8 H -0.000058 -0.000003 -0.000198 0.000112 0.000004 -0.000004 9 H -0.000010 -0.000001 0.000007 -0.000159 0.000002 -0.000008 10 H 0.000006 -0.000001 -0.000012 -0.000196 -0.000008 0.000062 11 H -0.000171 0.000010 -0.000171 -0.007347 0.000096 0.005983 12 H -0.007947 -0.000169 0.000015 0.000013 0.000007 -0.000012 13 H 0.614820 -0.004994 -0.000169 -0.000023 -0.000001 -0.000001 14 H -0.004994 0.614820 -0.007947 -0.000135 -0.000010 0.000006 15 H -0.000169 -0.007947 0.608048 0.001261 0.002298 -0.000161 16 C -0.000023 -0.000135 0.001261 5.125365 0.369736 0.360148 17 H -0.000001 -0.000010 0.002298 0.369736 0.579603 -0.030772 18 H -0.000001 0.000006 -0.000161 0.360148 -0.030772 0.589378 19 H -0.000003 -0.000058 -0.000242 0.375695 -0.030325 -0.030773 20 H 0.000010 -0.000171 -0.005322 -0.046609 -0.003295 -0.003244 19 20 1 C -0.030872 0.368686 2 C -0.007096 -0.037534 3 C 0.003141 0.003953 4 C 0.002187 0.000695 5 C 0.004698 0.004514 6 C -0.007037 -0.048747 7 C 0.000112 -0.007347 8 H -0.000003 -0.000164 9 H 0.000004 0.000096 10 H -0.000004 0.005983 11 H -0.000164 0.000863 12 H -0.000198 -0.000171 13 H -0.000003 0.000010 14 H -0.000058 -0.000171 15 H -0.000242 -0.005322 16 C 0.375695 -0.046609 17 H -0.030325 -0.003295 18 H -0.030773 -0.003244 19 H 0.558268 0.005548 20 H 0.005548 0.638051 Mulliken charges: 1 1 C -0.117356 2 C -0.125316 3 C -0.118565 4 C -0.118565 5 C -0.125316 6 C -0.117356 7 C -0.444987 8 H 0.157123 9 H 0.141080 10 H 0.137540 11 H 0.124203 12 H 0.123496 13 H 0.122782 14 H 0.122782 15 H 0.123496 16 C -0.444987 17 H 0.141080 18 H 0.137540 19 H 0.157123 20 H 0.124203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006847 2 C -0.001820 3 C 0.004216 4 C 0.004216 5 C -0.001820 6 C 0.006847 7 C -0.009244 16 C -0.009244 Electronic spatial extent (au): = 926.0322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.2843 Tot= 0.2843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5873 YY= -52.2975 ZZ= -47.8449 XY= 0.0538 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6560 YY= -3.0543 ZZ= 1.3983 XY= 0.0538 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 5.8493 XYY= -0.0000 XXY= -0.0000 XXZ= 0.6158 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.0516 XYZ= -0.4434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.3213 YYYY= -404.8296 ZZZZ= -471.0635 XXXY= -66.1081 XXXZ= 0.0000 YYYX= -71.4311 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.6649 XXZZ= -143.5001 YYZZ= -155.1417 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.6480 N-N= 3.697807564491D+02 E-N=-1.460933214034D+03 KE= 3.089118283582D+02 Symmetry A KE= 1.571463160054D+02 Symmetry B KE= 1.517655123528D+02 B after Tr= -0.006316 0.004526 -0.008842 Rot= 0.999999 0.000549 -0.000151 0.001091 Ang= 0.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,3,A13,4,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.51477734 B2=1.34324152 B3=1.46522184 B4=1.34324152 B5=1.55347256 B6=1.54403954 B7=1.09545397 B8=1.09608037 B9=1.09738471 B10=1.09958005 B11=1.08856761 B12=1.08783394 B13=1.08783394 B14=1.08856761 B15=1.54403954 B16=1.09608037 B17=1.09738471 B18=1.09545397 B19=1.09958005 A1=121.30093326 A2=120.6917782 A3=120.6917782 A4=111.84839335 A5=111.97433735 A6=110.66000232 A7=111.1256507 A8=110.78112155 A9=107.42545889 A10=117.88731503 A11=120.73404084 A12=120.73404084 A13=120.63790801 A14=109.35414447 A15=111.1256507 A16=110.78112155 A17=110.66000232 A18=108.73114298 D1=3.25281835 D2=11.27801801 D3=-28.99989509 D4=-83.4949288 D5=60.57429001 D6=-179.60475708 D7=-59.55660564 D8=158.89336625 D9=155.76331115 D10=-176.02157998 D11=-176.02157998 D12=178.3594019 D13=95.62022137 D14=55.8486053 D15=175.89675674 D16=-63.97234761 D17=-147.46613933 1\1\GINC-COMPUTE-1-0\FOpt\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\22-Apr-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12\\0,1\C,0.0084 68183,-0.0138640985,0.019793903\C,-0.0381407594,-0.0263478039,1.533802 5412\C,1.0872417228,-0.0046754396,2.2668389354\C,2.3982166861,0.103335 8914,1.6214295691\C,2.4971657996,0.407403879,0.3168033737\C,1.26952587 87,0.7198491845,-0.5137558045\C,1.0667414882,2.2494109984,-0.571869995 1\H,0.8589160955,2.6499420883,0.4263298088\H,1.9615477337,2.752212027, -0.9564542987\H,0.2254232881,2.5059759221,-1.2280798116\H,1.441709012, 0.3727752972,-1.54281798\H,3.4720871473,0.5135298866,-0.1556848135\H,3 .2895806423,-0.0564690111,2.224186041\H,1.045811303,-0.0787069635,3.35 13598101\H,-1.0099739872,-0.1333234249,2.012421225\C,-0.083353644,-1.4 623729098,-0.5069404572\H,-0.9809497491,-1.9644063833,-0.1278945478\H, -0.1249351556,-1.4760316478,-1.6034520229\H,0.7876987955,-2.0453731409 ,-0.188510285\H,-0.8714405786,0.5279215218,-0.3561119209\\Version=ES64 L-G16RevB.01\State=1-A\HF=-312.0475391\RMSD=3.757e-09\RMSF=1.434e-05\D ipole=-0.0499475,0.0137417,-0.0991551\Quadrupole=1.1856113,-2.1763823, 0.9907711,0.1728162,-0.0495872,-0.532753\PG=C02 [X(C8H12)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 6 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 59.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 20:47:20 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-5066/611205/Gau-30314.chk" ----- C8H12 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.008468183,-0.0138640985,0.019793903 C,0,-0.0381407594,-0.0263478039,1.5338025412 C,0,1.0872417228,-0.0046754396,2.2668389354 C,0,2.3982166861,0.1033358914,1.6214295691 C,0,2.4971657996,0.407403879,0.3168033737 C,0,1.2695258787,0.7198491845,-0.5137558045 C,0,1.0667414882,2.2494109984,-0.5718699951 H,0,0.8589160955,2.6499420883,0.4263298088 H,0,1.9615477337,2.752212027,-0.9564542987 H,0,0.2254232881,2.5059759221,-1.2280798116 H,0,1.441709012,0.3727752972,-1.54281798 H,0,3.4720871473,0.5135298866,-0.1556848135 H,0,3.2895806423,-0.0564690111,2.224186041 H,0,1.045811303,-0.0787069635,3.3513598101 H,0,-1.0099739872,-0.1333234249,2.012421225 C,0,-0.083353644,-1.4623729098,-0.5069404572 H,0,-0.9809497491,-1.9644063833,-0.1278945478 H,0,-0.1249351556,-1.4760316478,-1.6034520229 H,0,0.7876987955,-2.0453731409,-0.188510285 H,0,-0.8714405786,0.5279215218,-0.3561119209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5535 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.544 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3432 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4652 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5148 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.544 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0961 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0974 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8484 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.3541 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.7311 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 111.9743 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 107.4255 calculate D2E/DX2 analytically ! ! A6 A(16,1,20) 107.339 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3009 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 117.8873 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.6379 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6918 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.734 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 118.5703 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6918 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.5703 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.734 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3009 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.6379 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.8873 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.8484 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 111.9743 calculate D2E/DX2 analytically ! ! A21 A(1,6,11) 107.4255 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 109.3541 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 108.7311 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 107.339 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 110.66 calculate D2E/DX2 analytically ! ! A26 A(6,7,9) 111.1257 calculate D2E/DX2 analytically ! ! A27 A(6,7,10) 110.7811 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 107.8711 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 108.2979 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 107.9877 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 111.1257 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 110.7811 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 110.66 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 107.9877 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 107.8711 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.2979 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.9999 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 155.7633 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 95.6202 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -79.6166 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -147.4661 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,15) 37.2971 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 39.6535 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -83.4949 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 158.8934 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) -83.4949 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) 153.3566 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,11) 35.7449 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) 158.8934 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 35.7449 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,11) -81.8668 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) 55.8486 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,18) 175.8968 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,19) -63.9723 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) -179.6048 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,18) -59.5566 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,19) 60.5743 calculate D2E/DX2 analytically ! ! D22 D(20,1,16,17) -61.9413 calculate D2E/DX2 analytically ! ! D23 D(20,1,16,18) 58.1068 calculate D2E/DX2 analytically ! ! D24 D(20,1,16,19) 178.2377 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 3.2528 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) -176.0216 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) 178.3594 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,14) -0.915 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 11.278 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) -169.4321 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -169.4321 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,13) 9.8577 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 3.2528 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,12) 178.3594 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -176.0216 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,12) -0.915 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -28.9999 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 95.6202 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -147.4661 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 155.7633 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,7) -79.6166 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,11) 37.2971 calculate D2E/DX2 analytically ! ! D43 D(1,6,7,8) 60.5743 calculate D2E/DX2 analytically ! ! D44 D(1,6,7,9) -179.6048 calculate D2E/DX2 analytically ! ! D45 D(1,6,7,10) -59.5566 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) -63.9723 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,9) 55.8486 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,10) 175.8968 calculate D2E/DX2 analytically ! ! D49 D(11,6,7,8) 178.2377 calculate D2E/DX2 analytically ! ! D50 D(11,6,7,9) -61.9413 calculate D2E/DX2 analytically ! ! D51 D(11,6,7,10) 58.1068 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 0.008468 -0.013864 0.019794 2 6 0 -0.038141 -0.026348 1.533803 3 6 0 1.087242 -0.004675 2.266839 4 6 0 2.398217 0.103336 1.621430 5 6 0 2.497166 0.407404 0.316803 6 6 0 1.269526 0.719849 -0.513756 7 6 0 1.066741 2.249411 -0.571870 8 1 0 0.858916 2.649942 0.426330 9 1 0 1.961548 2.752212 -0.956454 10 1 0 0.225423 2.505976 -1.228080 11 1 0 1.441709 0.372775 -1.542818 12 1 0 3.472087 0.513530 -0.155685 13 1 0 3.289581 -0.056469 2.224186 14 1 0 1.045811 -0.078707 3.351360 15 1 0 -1.009974 -0.133323 2.012421 16 6 0 -0.083354 -1.462373 -0.506940 17 1 0 -0.980950 -1.964406 -0.127895 18 1 0 -0.124935 -1.476032 -1.603452 19 1 0 0.787699 -2.045373 -0.188510 20 1 0 -0.871441 0.527922 -0.356112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514777 0.000000 3 C 2.492599 1.343242 0.000000 4 C 2.879214 2.441380 1.465222 0.000000 5 C 2.541515 2.845524 2.441380 1.343242 0.000000 6 C 1.553473 2.541515 2.879214 2.492599 1.514777 7 C 2.567571 3.291459 3.624858 3.345000 2.495765 8 H 2.825667 3.032117 3.238302 3.206698 2.779359 9 H 3.524026 4.233264 4.330642 3.721923 2.721433 10 H 2.820257 3.756344 4.388685 4.314327 3.457092 11 H 2.155325 3.437273 3.844685 3.316620 2.138546 12 H 3.507933 3.932879 3.438698 2.116505 1.088568 13 H 3.953082 3.398715 2.203361 1.087834 2.116886 14 H 3.489931 2.116886 1.087834 2.203361 3.398715 15 H 2.240995 1.088568 2.116505 3.438698 3.932879 16 C 1.544040 2.495765 3.345000 3.624858 3.291459 17 H 2.192117 2.721433 3.721923 4.330642 4.233264 18 H 2.188757 3.457092 4.314327 4.388685 3.756344 19 H 2.185777 2.779359 3.206698 3.238302 3.032117 20 H 1.099580 2.138546 3.316620 3.844685 3.437273 6 7 8 9 10 6 C 0.000000 7 C 1.544040 0.000000 8 H 2.185777 1.095454 0.000000 9 H 2.192117 1.096080 1.771538 0.000000 10 H 2.188757 1.097385 1.777389 1.774413 0.000000 11 H 1.099580 2.145950 3.066379 2.505149 2.475673 12 H 2.240995 2.995360 3.425151 2.816853 3.957360 13 H 3.489931 4.251591 4.057718 4.446216 5.279519 14 H 3.953082 4.562050 4.004529 5.235450 5.322113 15 H 3.507933 4.082736 3.708774 5.096124 4.358091 16 C 2.567571 3.886422 4.320880 4.705997 4.045142 17 H 3.524026 4.705997 4.998448 5.620613 4.759208 18 H 2.820257 4.045142 4.702301 4.759208 4.014977 19 H 2.825667 4.320880 4.735936 4.998448 4.702301 20 H 2.155325 2.601274 2.847687 3.651534 2.424075 11 12 13 14 15 11 H 0.000000 12 H 2.463003 0.000000 13 H 4.217724 2.453975 0.000000 14 H 4.930877 4.305452 2.511079 0.000000 15 H 4.348173 5.020754 4.305452 2.453975 0.000000 16 C 2.601274 4.082736 4.562050 4.251591 2.995360 17 H 3.651534 5.096124 5.235450 4.446216 2.816853 18 H 2.424075 4.358091 5.322113 5.279519 3.957360 19 H 2.847687 3.708774 4.004529 4.057718 3.425151 20 H 2.604420 4.348173 4.930877 4.217724 2.463003 16 17 18 19 20 16 C 0.000000 17 H 1.096080 0.000000 18 H 1.097385 1.774413 0.000000 19 H 1.095454 1.771538 1.777389 0.000000 20 H 2.145950 2.505149 2.475673 3.066379 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 -0.717497 -0.297519 -0.783585 2 6 0 -1.420891 -0.072944 0.539046 3 6 0 -0.732312 0.020926 1.688544 4 6 0 0.732312 -0.020926 1.688544 5 6 0 1.420891 0.072944 0.539046 6 6 0 0.717497 0.297519 -0.783585 7 6 0 0.717497 1.805898 -1.113513 8 1 0 0.137087 2.363996 -0.370768 9 1 0 1.736520 2.209597 -1.116637 10 1 0 0.277737 1.988183 -2.102268 11 1 0 1.284954 -0.211290 -1.576164 12 1 0 2.509444 0.068454 0.542504 13 1 0 1.249997 -0.117836 2.640381 14 1 0 -1.249997 0.117836 2.640381 15 1 0 -2.509444 -0.068454 0.542504 16 6 0 -0.717497 -1.805898 -1.113513 17 1 0 -1.736520 -2.209597 -1.116637 18 1 0 -0.277737 -1.988183 -2.102268 19 1 0 -0.137087 -2.363996 -0.370768 20 1 0 -1.284954 0.211290 -1.576164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576267 2.2845984 1.6352085 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 369.7807564491 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= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/611205/Gau-30314.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) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -312.047539062 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 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=81788720. 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= 9.05D+01 6.77D+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= 1.85D+01 1.14D+00. 33 vectors produced by pass 2 Test12= 1.04D-14 3.03D-09 XBig12= 4.24D-01 1.34D-01. 33 vectors produced by pass 3 Test12= 1.04D-14 3.03D-09 XBig12= 2.56D-03 6.81D-03. 33 vectors produced by pass 4 Test12= 1.04D-14 3.03D-09 XBig12= 1.11D-05 3.82D-04. 28 vectors produced by pass 5 Test12= 1.04D-14 3.03D-09 XBig12= 1.70D-08 1.46D-05. 9 vectors produced by pass 6 Test12= 1.04D-14 3.03D-09 XBig12= 1.58D-11 5.02D-07. 3 vectors produced by pass 7 Test12= 1.04D-14 3.03D-09 XBig12= 2.20D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 205 with 33 vectors. Isotropic polarizability for W= 0.000000 78.80 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) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18841 -10.18822 -10.17957 -10.17943 -10.17875 Alpha occ. eigenvalues -- -10.17856 -10.17115 -10.17115 -0.83943 -0.75900 Alpha occ. eigenvalues -- -0.75101 -0.69608 -0.63808 -0.58575 -0.57857 Alpha occ. eigenvalues -- -0.50250 -0.46546 -0.44146 -0.43660 -0.41725 Alpha occ. eigenvalues -- -0.40366 -0.39513 -0.37514 -0.36763 -0.34468 Alpha occ. eigenvalues -- -0.33455 -0.31505 -0.30100 -0.29900 -0.20622 Alpha virt. eigenvalues -- -0.01730 0.08339 0.10029 0.12480 0.12741 Alpha virt. eigenvalues -- 0.13698 0.16038 0.16734 0.17366 0.18102 Alpha virt. eigenvalues -- 0.18201 0.18392 0.19413 0.21589 0.22937 Alpha virt. eigenvalues -- 0.25326 0.26879 0.26936 0.27326 0.34340 Alpha virt. eigenvalues -- 0.44200 0.49319 0.49666 0.50446 0.51795 Alpha virt. eigenvalues -- 0.52729 0.54872 0.58081 0.58812 0.60727 Alpha virt. eigenvalues -- 0.62356 0.63201 0.64028 0.66232 0.68002 Alpha virt. eigenvalues -- 0.68234 0.69961 0.75039 0.76630 0.81390 Alpha virt. eigenvalues -- 0.81882 0.83522 0.84882 0.87421 0.87463 Alpha virt. eigenvalues -- 0.88417 0.89550 0.90151 0.91536 0.93641 Alpha virt. eigenvalues -- 0.94245 0.95951 0.96632 0.97968 0.98819 Alpha virt. eigenvalues -- 1.00435 1.03119 1.09662 1.16093 1.16931 Alpha virt. eigenvalues -- 1.21015 1.34870 1.36222 1.41216 1.44390 Alpha virt. eigenvalues -- 1.49536 1.51084 1.52809 1.57879 1.70383 Alpha virt. eigenvalues -- 1.71575 1.75347 1.76773 1.80874 1.84343 Alpha virt. eigenvalues -- 1.87440 1.87745 1.90121 1.94262 1.95408 Alpha virt. eigenvalues -- 1.98011 2.01179 2.02237 2.08351 2.13239 Alpha virt. eigenvalues -- 2.16877 2.17361 2.21254 2.24182 2.26376 Alpha virt. eigenvalues -- 2.27111 2.33114 2.38263 2.40230 2.40641 Alpha virt. eigenvalues -- 2.52182 2.52617 2.58307 2.63047 2.65283 Alpha virt. eigenvalues -- 2.69263 2.73092 2.75979 2.79049 2.96687 Alpha virt. eigenvalues -- 3.18522 4.11150 4.16554 4.20358 4.28919 Alpha virt. eigenvalues -- 4.34962 4.49418 4.50452 4.66915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953664 0.371230 -0.032794 -0.026031 -0.025168 0.372960 2 C 0.371230 4.967762 0.656397 -0.034305 -0.040933 -0.025168 3 C -0.032794 0.656397 4.835100 0.436857 -0.034305 -0.026031 4 C -0.026031 -0.034305 0.436857 4.835100 0.656397 -0.032794 5 C -0.025168 -0.040933 -0.034305 0.656397 4.967762 0.371230 6 C 0.372960 -0.025168 -0.026031 -0.032794 0.371230 4.953664 7 C -0.039856 -0.000500 0.000150 -0.006149 -0.051226 0.359390 8 H -0.007037 0.004698 0.002187 0.003141 -0.007096 -0.030872 9 H 0.004610 -0.000119 -0.000011 0.000044 -0.002410 -0.030372 10 H -0.004077 -0.000646 -0.000105 0.000141 0.005705 -0.028966 11 H -0.048747 0.004514 0.000695 0.003953 -0.037534 0.368686 12 H 0.004130 0.000335 0.005072 -0.038574 0.357500 -0.049380 13 H 0.000122 0.005758 -0.047311 0.360108 -0.048647 0.005864 14 H 0.005864 -0.048647 0.360108 -0.047311 0.005758 0.000122 15 H -0.049380 0.357500 -0.038574 0.005072 0.000335 0.004130 16 C 0.359390 -0.051226 -0.006149 0.000150 -0.000500 -0.039856 17 H -0.030372 -0.002410 0.000044 -0.000011 -0.000119 0.004610 18 H -0.028966 0.005705 0.000141 -0.000105 -0.000646 -0.004077 19 H -0.030872 -0.007096 0.003141 0.002187 0.004698 -0.007037 20 H 0.368686 -0.037534 0.003953 0.000695 0.004514 -0.048747 7 8 9 10 11 12 1 C -0.039856 -0.007037 0.004610 -0.004077 -0.048747 0.004130 2 C -0.000500 0.004698 -0.000119 -0.000646 0.004514 0.000335 3 C 0.000150 0.002187 -0.000011 -0.000105 0.000695 0.005072 4 C -0.006149 0.003141 0.000044 0.000141 0.003953 -0.038574 5 C -0.051226 -0.007096 -0.002410 0.005705 -0.037534 0.357500 6 C 0.359390 -0.030872 -0.030372 -0.028966 0.368686 -0.049380 7 C 5.125365 0.375695 0.369736 0.360148 -0.046609 0.001261 8 H 0.375695 0.558268 -0.030325 -0.030773 0.005548 -0.000242 9 H 0.369736 -0.030325 0.579603 -0.030772 -0.003295 0.002298 10 H 0.360148 -0.030773 -0.030772 0.589379 -0.003244 -0.000161 11 H -0.046609 0.005548 -0.003295 -0.003244 0.638051 -0.005322 12 H 0.001261 -0.000242 0.002298 -0.000161 -0.005322 0.608048 13 H -0.000135 -0.000058 -0.000010 0.000006 -0.000171 -0.007947 14 H -0.000023 -0.000003 -0.000001 -0.000001 0.000010 -0.000169 15 H 0.000013 -0.000198 0.000007 -0.000012 -0.000171 0.000015 16 C 0.005315 0.000112 -0.000159 -0.000196 -0.007347 0.000013 17 H -0.000159 0.000004 0.000002 -0.000008 0.000096 0.000007 18 H -0.000196 -0.000004 -0.000008 0.000062 0.005983 -0.000012 19 H 0.000112 -0.000003 0.000004 -0.000004 -0.000164 -0.000198 20 H -0.007347 -0.000164 0.000096 0.005983 0.000863 -0.000171 13 14 15 16 17 18 1 C 0.000122 0.005864 -0.049380 0.359390 -0.030372 -0.028966 2 C 0.005758 -0.048647 0.357500 -0.051226 -0.002410 0.005705 3 C -0.047311 0.360108 -0.038574 -0.006149 0.000044 0.000141 4 C 0.360108 -0.047311 0.005072 0.000150 -0.000011 -0.000105 5 C -0.048647 0.005758 0.000335 -0.000500 -0.000119 -0.000646 6 C 0.005864 0.000122 0.004130 -0.039856 0.004610 -0.004077 7 C -0.000135 -0.000023 0.000013 0.005315 -0.000159 -0.000196 8 H -0.000058 -0.000003 -0.000198 0.000112 0.000004 -0.000004 9 H -0.000010 -0.000001 0.000007 -0.000159 0.000002 -0.000008 10 H 0.000006 -0.000001 -0.000012 -0.000196 -0.000008 0.000062 11 H -0.000171 0.000010 -0.000171 -0.007347 0.000096 0.005983 12 H -0.007947 -0.000169 0.000015 0.000013 0.000007 -0.000012 13 H 0.614821 -0.004994 -0.000169 -0.000023 -0.000001 -0.000001 14 H -0.004994 0.614821 -0.007947 -0.000135 -0.000010 0.000006 15 H -0.000169 -0.007947 0.608048 0.001261 0.002298 -0.000161 16 C -0.000023 -0.000135 0.001261 5.125365 0.369736 0.360148 17 H -0.000001 -0.000010 0.002298 0.369736 0.579603 -0.030772 18 H -0.000001 0.000006 -0.000161 0.360148 -0.030772 0.589379 19 H -0.000003 -0.000058 -0.000242 0.375695 -0.030325 -0.030773 20 H 0.000010 -0.000171 -0.005322 -0.046609 -0.003295 -0.003244 19 20 1 C -0.030872 0.368686 2 C -0.007096 -0.037534 3 C 0.003141 0.003953 4 C 0.002187 0.000695 5 C 0.004698 0.004514 6 C -0.007037 -0.048747 7 C 0.000112 -0.007347 8 H -0.000003 -0.000164 9 H 0.000004 0.000096 10 H -0.000004 0.005983 11 H -0.000164 0.000863 12 H -0.000198 -0.000171 13 H -0.000003 0.000010 14 H -0.000058 -0.000171 15 H -0.000242 -0.005322 16 C 0.375695 -0.046609 17 H -0.030325 -0.003295 18 H -0.030773 -0.003244 19 H 0.558268 0.005548 20 H 0.005548 0.638051 Mulliken charges: 1 1 C -0.117356 2 C -0.125316 3 C -0.118565 4 C -0.118565 5 C -0.125316 6 C -0.117356 7 C -0.444987 8 H 0.157123 9 H 0.141080 10 H 0.137540 11 H 0.124203 12 H 0.123496 13 H 0.122782 14 H 0.122782 15 H 0.123496 16 C -0.444987 17 H 0.141080 18 H 0.137540 19 H 0.157123 20 H 0.124203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006847 2 C -0.001820 3 C 0.004216 4 C 0.004216 5 C -0.001820 6 C 0.006847 7 C -0.009244 16 C -0.009244 APT charges: 1 1 C 0.079419 2 C -0.032704 3 C 0.000701 4 C 0.000701 5 C -0.032704 6 C 0.079419 7 C 0.085802 8 H -0.008386 9 H -0.027746 10 H -0.039836 11 H -0.054851 12 H -0.004782 13 H 0.002384 14 H 0.002384 15 H -0.004782 16 C 0.085802 17 H -0.027746 18 H -0.039836 19 H -0.008386 20 H -0.054851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024568 2 C -0.037487 3 C 0.003085 4 C 0.003085 5 C -0.037487 6 C 0.024568 7 C 0.009834 16 C 0.009834 Electronic spatial extent (au): = 926.0322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2843 Tot= 0.2843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5873 YY= -52.2975 ZZ= -47.8449 XY= 0.0538 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6560 YY= -3.0543 ZZ= 1.3983 XY= 0.0538 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8493 XYY= 0.0000 XXY= -0.0000 XXZ= 0.6158 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.0516 XYZ= -0.4434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.3213 YYYY= -404.8296 ZZZZ= -471.0635 XXXY= -66.1081 XXXZ= 0.0000 YYYX= -71.4311 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.6649 XXZZ= -143.5001 YYZZ= -155.1417 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.6480 N-N= 3.697807564491D+02 E-N=-1.460933213455D+03 KE= 3.089118279237D+02 Symmetry A KE= 1.571463157842D+02 Symmetry B KE= 1.517655121396D+02 Exact polarizability: 85.531 5.964 61.282 -0.000 -0.000 89.592 Approx polarizability: 134.948 4.514 80.820 -0.000 0.000 136.154 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 --- -7.4460 -6.4533 -0.0007 0.0006 0.0007 11.3539 Low frequencies --- 100.4750 174.7017 242.6468 Diagonal vibrational polarizability: 1.1009239 4.0082205 1.2323336 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 B Frequencies -- 100.4711 174.7016 242.6468 Red. masses -- 2.8481 3.1970 1.2775 Frc consts -- 0.0169 0.0575 0.0443 IR Inten -- 0.1313 0.0521 0.0257 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.03 -0.09 -0.02 -0.04 -0.01 0.01 2 6 -0.00 0.13 -0.08 0.05 -0.06 -0.01 -0.03 -0.03 0.02 3 6 0.00 0.09 -0.08 0.04 0.19 -0.02 -0.02 0.04 0.01 4 6 -0.00 -0.09 -0.08 0.04 0.19 0.02 -0.02 0.04 -0.01 5 6 0.00 -0.13 -0.08 0.05 -0.06 0.01 -0.03 -0.03 -0.02 6 6 -0.02 0.02 -0.04 0.03 -0.09 0.02 -0.04 -0.01 -0.01 7 6 -0.09 0.07 0.17 -0.10 -0.05 0.18 0.07 0.00 0.03 8 1 -0.07 -0.06 0.29 -0.17 -0.21 0.25 0.41 0.08 0.24 9 1 -0.10 0.11 0.17 -0.14 0.06 0.26 0.14 -0.17 -0.31 10 1 -0.15 0.20 0.22 -0.10 0.03 0.20 -0.23 0.10 0.18 11 1 -0.03 0.14 -0.13 0.05 0.01 -0.03 -0.07 -0.01 -0.03 12 1 0.00 -0.26 -0.09 0.05 -0.14 -0.00 -0.03 -0.07 -0.03 13 1 -0.01 -0.20 -0.08 0.02 0.31 0.05 -0.01 0.06 -0.01 14 1 0.01 0.20 -0.08 0.02 0.31 -0.05 -0.01 0.06 0.01 15 1 -0.00 0.26 -0.09 0.05 -0.14 0.00 -0.03 -0.07 0.03 16 6 0.09 -0.07 0.17 -0.10 -0.05 -0.18 0.07 0.00 -0.03 17 1 0.10 -0.11 0.17 -0.14 0.06 -0.26 0.14 -0.17 0.31 18 1 0.15 -0.20 0.22 -0.10 0.03 -0.20 -0.23 0.10 -0.18 19 1 0.07 0.06 0.29 -0.17 -0.21 -0.25 0.41 0.08 -0.24 20 1 0.03 -0.14 -0.13 0.05 0.01 0.03 -0.07 -0.01 0.03 4 5 6 A A B Frequencies -- 254.6132 285.2500 290.7800 Red. masses -- 1.0443 2.2171 1.7475 Frc consts -- 0.0399 0.1063 0.0871 IR Inten -- 0.0083 0.0287 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 -0.05 -0.08 0.00 0.03 2 6 0.01 0.02 0.00 -0.01 -0.08 -0.05 -0.05 -0.06 0.07 3 6 0.00 0.02 0.01 -0.00 -0.11 -0.05 0.00 0.05 0.04 4 6 -0.00 -0.02 0.01 0.00 0.11 -0.05 0.00 0.05 -0.04 5 6 -0.01 -0.02 0.00 0.01 0.08 -0.05 -0.05 -0.06 -0.07 6 6 0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.08 0.00 -0.03 7 6 -0.02 -0.01 -0.01 0.12 0.04 0.11 0.10 0.01 0.02 8 1 -0.36 -0.07 -0.23 0.06 -0.03 0.12 -0.08 0.03 -0.14 9 1 -0.06 0.10 0.38 0.15 -0.04 0.33 0.14 -0.08 0.37 10 1 0.33 -0.06 -0.18 0.28 0.23 0.08 0.44 0.09 -0.12 11 1 0.01 -0.01 0.01 0.01 0.02 -0.07 -0.14 -0.02 -0.06 12 1 -0.01 -0.06 -0.00 0.01 0.25 -0.03 -0.05 -0.12 -0.12 13 1 0.00 -0.05 0.00 0.01 0.29 -0.04 0.05 0.07 -0.06 14 1 -0.00 0.05 0.00 -0.01 -0.29 -0.04 0.05 0.07 0.06 15 1 0.01 0.06 -0.00 -0.01 -0.25 -0.03 -0.05 -0.12 0.12 16 6 0.02 0.01 -0.01 -0.12 -0.04 0.11 0.10 0.01 -0.02 17 1 0.06 -0.10 0.38 -0.15 0.04 0.33 0.14 -0.08 -0.37 18 1 -0.33 0.06 -0.18 -0.28 -0.23 0.08 0.44 0.09 0.12 19 1 0.36 0.07 -0.23 -0.06 0.03 0.12 -0.08 0.03 0.14 20 1 -0.01 0.01 0.01 -0.01 -0.02 -0.07 -0.14 -0.02 0.06 7 8 9 B A A Frequencies -- 426.8563 431.3891 561.7914 Red. masses -- 2.1450 2.8021 5.0003 Frc consts -- 0.2303 0.3072 0.9298 IR Inten -- 4.8260 0.3852 0.2352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.01 0.03 -0.14 0.03 0.05 -0.01 -0.15 2 6 -0.01 0.16 -0.00 0.02 -0.08 0.02 0.26 0.14 0.01 3 6 0.04 -0.06 -0.01 0.00 0.11 0.01 0.02 -0.12 0.20 4 6 0.04 -0.06 0.01 -0.00 -0.11 0.01 -0.02 0.12 0.20 5 6 -0.01 0.16 0.00 -0.02 0.08 0.02 -0.26 -0.14 0.01 6 6 -0.08 -0.06 0.01 -0.03 0.14 0.03 -0.05 0.01 -0.15 7 6 0.03 -0.07 0.07 0.08 0.18 -0.04 -0.00 0.10 -0.05 8 1 0.07 -0.08 0.11 0.14 0.33 -0.11 0.04 0.08 -0.00 9 1 0.07 -0.17 0.14 0.15 0.01 -0.01 0.02 0.03 -0.04 10 1 0.08 0.06 0.08 0.19 0.19 -0.09 -0.01 0.18 -0.03 11 1 -0.05 -0.10 0.05 0.04 0.17 0.05 0.10 0.10 -0.09 12 1 -0.01 0.57 -0.04 -0.02 -0.06 0.00 -0.26 -0.23 -0.03 13 1 0.07 0.11 0.01 -0.01 -0.37 -0.01 0.19 0.27 0.10 14 1 0.07 0.11 -0.01 0.01 0.37 -0.01 -0.19 -0.27 0.10 15 1 -0.01 0.57 0.04 0.02 0.06 0.00 0.26 0.23 -0.03 16 6 0.03 -0.07 -0.07 -0.08 -0.18 -0.04 0.00 -0.10 -0.05 17 1 0.07 -0.17 -0.14 -0.15 -0.01 -0.01 -0.02 -0.03 -0.04 18 1 0.08 0.06 -0.08 -0.19 -0.19 -0.09 0.01 -0.18 -0.03 19 1 0.07 -0.08 -0.11 -0.14 -0.33 -0.11 -0.04 -0.08 -0.00 20 1 -0.05 -0.10 -0.05 -0.04 -0.17 0.05 -0.10 -0.10 -0.09 10 11 12 B A B Frequencies -- 567.7302 635.6284 720.9871 Red. masses -- 3.9427 3.2383 1.3628 Frc consts -- 0.7487 0.7709 0.4174 IR Inten -- 1.8300 0.0756 57.3458 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 0.17 -0.02 -0.05 0.10 0.00 0.00 -0.00 2 6 -0.03 0.05 0.12 -0.15 0.17 0.00 0.00 -0.11 -0.00 3 6 -0.15 -0.02 0.18 -0.02 -0.14 -0.04 -0.00 -0.04 -0.01 4 6 -0.15 -0.02 -0.18 0.02 0.14 -0.04 -0.00 -0.04 0.01 5 6 -0.03 0.05 -0.12 0.15 -0.17 0.00 0.00 -0.11 0.00 6 6 0.18 -0.04 -0.17 0.02 0.05 0.10 0.00 0.00 0.00 7 6 0.02 -0.00 0.01 0.00 0.12 -0.03 -0.00 0.05 -0.01 8 1 -0.05 -0.29 0.17 -0.02 0.30 -0.18 -0.02 0.09 -0.06 9 1 -0.06 0.18 0.08 0.01 0.11 -0.12 -0.01 0.08 -0.06 10 1 -0.07 0.16 0.07 0.04 -0.11 -0.09 -0.01 -0.04 -0.03 11 1 0.11 -0.06 -0.20 -0.11 0.14 -0.05 -0.05 0.05 -0.06 12 1 -0.03 0.19 0.14 0.15 -0.18 0.04 0.01 0.42 0.07 13 1 -0.01 0.07 -0.24 -0.08 0.36 0.04 0.01 0.51 0.07 14 1 -0.01 0.07 0.24 0.08 -0.36 0.04 0.01 0.51 -0.07 15 1 -0.03 0.19 -0.14 -0.15 0.18 0.04 0.01 0.42 -0.07 16 6 0.02 -0.00 -0.01 -0.00 -0.12 -0.03 -0.00 0.05 0.01 17 1 -0.06 0.18 -0.08 -0.01 -0.11 -0.12 -0.01 0.08 0.06 18 1 -0.07 0.16 -0.07 -0.04 0.11 -0.09 -0.01 -0.04 0.03 19 1 -0.05 -0.29 -0.17 0.02 -0.30 -0.18 -0.02 0.09 0.06 20 1 0.11 -0.06 0.20 0.11 -0.14 -0.05 -0.05 0.05 0.06 13 14 15 A A B Frequencies -- 753.9019 802.4849 863.2397 Red. masses -- 2.5399 1.4407 2.0675 Frc consts -- 0.8505 0.5466 0.9077 IR Inten -- 0.9733 0.4458 0.8991 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 0.12 -0.01 0.01 -0.00 -0.03 -0.06 0.12 2 6 0.10 0.01 -0.08 0.02 0.07 0.00 0.02 -0.00 -0.07 3 6 0.01 -0.01 -0.05 0.02 0.12 0.00 0.03 -0.01 -0.11 4 6 -0.01 0.01 -0.05 -0.02 -0.12 0.00 0.03 -0.01 0.11 5 6 -0.10 -0.01 -0.08 -0.02 -0.07 0.00 0.02 -0.00 0.07 6 6 -0.16 0.03 0.12 0.01 -0.01 -0.00 -0.03 -0.06 -0.12 7 6 -0.04 -0.08 0.05 0.00 0.03 -0.00 -0.00 0.07 -0.08 8 1 0.08 0.27 -0.13 -0.02 0.06 -0.04 0.03 -0.20 0.15 9 1 0.09 -0.39 0.01 -0.01 0.05 -0.04 -0.00 0.07 0.14 10 1 0.13 -0.20 -0.05 -0.00 -0.04 -0.01 -0.02 0.49 0.01 11 1 -0.17 0.13 0.05 -0.01 0.03 -0.04 -0.11 -0.23 -0.08 12 1 -0.10 0.06 -0.21 -0.01 0.59 0.09 0.02 -0.08 0.06 13 1 0.05 0.05 -0.08 -0.01 0.33 0.04 -0.10 -0.01 0.18 14 1 -0.05 -0.05 -0.08 0.01 -0.33 0.04 -0.10 -0.01 -0.18 15 1 0.10 -0.06 -0.21 0.01 -0.59 0.09 0.02 -0.08 -0.06 16 6 0.04 0.08 0.05 -0.00 -0.03 -0.00 -0.00 0.07 0.08 17 1 -0.09 0.39 0.01 0.01 -0.05 -0.04 -0.00 0.07 -0.14 18 1 -0.13 0.20 -0.05 0.00 0.04 -0.01 -0.02 0.49 -0.01 19 1 -0.08 -0.27 -0.13 0.02 -0.06 -0.04 0.03 -0.20 -0.15 20 1 0.17 -0.13 0.05 0.01 -0.03 -0.04 -0.11 -0.23 0.08 16 17 18 B A B Frequencies -- 929.4082 937.6591 979.4571 Red. masses -- 2.1969 2.4174 1.2704 Frc consts -- 1.1181 1.2523 0.7181 IR Inten -- 4.4063 0.6825 1.4729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.08 0.01 0.09 0.00 -0.00 0.00 2 6 0.18 -0.00 -0.04 0.13 -0.01 -0.03 0.00 0.07 -0.01 3 6 -0.08 0.01 0.07 0.11 -0.03 -0.09 -0.00 -0.08 0.01 4 6 -0.08 0.01 -0.07 -0.11 0.03 -0.09 -0.00 -0.08 -0.01 5 6 0.18 -0.00 0.04 -0.13 0.01 -0.03 0.00 0.07 0.01 6 6 -0.05 0.00 -0.02 0.08 -0.01 0.09 0.00 -0.00 -0.00 7 6 -0.06 -0.01 0.00 0.07 0.04 0.03 -0.01 -0.00 0.00 8 1 0.10 0.22 -0.05 -0.12 -0.06 -0.04 0.02 0.05 -0.01 9 1 0.08 -0.35 0.07 -0.08 0.41 -0.14 0.02 -0.06 0.01 10 1 0.14 0.11 -0.06 -0.12 -0.29 0.05 0.02 0.01 -0.01 11 1 -0.17 0.14 -0.20 0.11 -0.11 0.18 0.03 0.03 -0.00 12 1 0.18 0.04 0.22 -0.14 -0.04 0.10 -0.00 -0.46 -0.04 13 1 -0.19 -0.06 -0.01 -0.10 -0.07 -0.13 0.03 0.51 0.03 14 1 -0.19 -0.06 0.01 0.10 0.07 -0.13 0.03 0.51 -0.03 15 1 0.18 0.04 -0.22 0.14 0.04 0.10 -0.00 -0.46 0.04 16 6 -0.06 -0.01 -0.00 -0.07 -0.04 0.03 -0.01 -0.00 -0.00 17 1 0.08 -0.35 -0.07 0.08 -0.41 -0.14 0.02 -0.06 -0.01 18 1 0.14 0.11 0.06 0.12 0.29 0.05 0.02 0.01 0.01 19 1 0.10 0.22 0.05 0.12 0.06 -0.04 0.02 0.05 0.01 20 1 -0.17 0.14 0.20 -0.11 0.11 0.18 0.03 0.03 0.00 19 20 21 A A A Frequencies -- 988.9712 1002.2001 1017.8535 Red. masses -- 1.3337 1.7708 1.6347 Frc consts -- 0.7685 1.0479 0.9978 IR Inten -- 0.1922 1.4635 4.1298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.01 -0.05 -0.06 0.07 0.07 0.07 2 6 0.01 -0.06 0.03 -0.00 0.03 0.07 0.01 0.03 0.01 3 6 0.06 0.07 -0.04 0.13 -0.05 -0.04 0.04 -0.02 -0.03 4 6 -0.06 -0.07 -0.04 -0.13 0.05 -0.04 -0.04 0.02 -0.03 5 6 -0.01 0.06 0.03 0.00 -0.03 0.07 -0.01 -0.03 0.01 6 6 -0.01 -0.00 -0.00 0.01 0.05 -0.06 -0.07 -0.07 0.07 7 6 -0.01 -0.00 -0.01 -0.04 -0.05 0.01 -0.02 0.05 -0.08 8 1 0.02 0.00 0.02 0.06 0.09 -0.02 0.05 -0.14 0.13 9 1 0.01 -0.07 0.04 0.05 -0.26 0.04 -0.00 -0.00 0.15 10 1 0.02 0.08 -0.01 0.08 0.04 -0.03 -0.02 0.45 -0.01 11 1 -0.01 -0.02 0.02 0.06 0.17 -0.10 -0.17 -0.33 0.16 12 1 -0.01 -0.41 0.07 -0.00 0.11 0.40 -0.01 0.11 0.01 13 1 -0.13 0.52 0.06 -0.34 -0.22 0.04 -0.14 -0.11 0.01 14 1 0.13 -0.52 0.06 0.34 0.22 0.04 0.14 0.11 0.01 15 1 0.01 0.41 0.07 0.00 -0.11 0.40 0.01 -0.11 0.01 16 6 0.01 0.00 -0.01 0.04 0.05 0.01 0.02 -0.05 -0.08 17 1 -0.01 0.07 0.04 -0.05 0.26 0.04 0.00 0.00 0.15 18 1 -0.02 -0.08 -0.01 -0.08 -0.04 -0.03 0.02 -0.45 -0.01 19 1 -0.02 -0.00 0.02 -0.06 -0.09 -0.02 -0.05 0.14 0.13 20 1 0.01 0.02 0.02 -0.06 -0.17 -0.10 0.17 0.33 0.16 22 23 24 B B B Frequencies -- 1022.0235 1062.7531 1100.6352 Red. masses -- 3.1153 1.8273 1.6149 Frc consts -- 1.9172 1.2159 1.1526 IR Inten -- 1.0459 7.3398 1.6249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.23 0.10 -0.08 -0.02 -0.08 0.01 0.08 -0.09 2 6 0.02 -0.02 -0.02 0.09 0.01 -0.01 0.00 -0.04 0.01 3 6 0.01 -0.01 -0.06 -0.04 -0.00 0.07 -0.00 0.00 0.04 4 6 0.01 -0.01 0.06 -0.04 -0.00 -0.07 -0.00 0.00 -0.04 5 6 0.02 -0.02 0.02 0.09 0.01 0.01 0.00 -0.04 -0.01 6 6 -0.02 0.23 -0.10 -0.08 -0.02 0.08 0.01 0.08 0.09 7 6 0.05 -0.17 0.01 0.08 0.03 -0.01 -0.04 -0.04 -0.08 8 1 -0.08 -0.39 0.08 -0.12 -0.23 0.03 0.10 -0.21 0.17 9 1 -0.05 0.07 0.02 -0.08 0.43 -0.04 0.02 -0.18 0.19 10 1 -0.10 -0.19 0.07 -0.15 -0.06 0.07 0.01 0.40 -0.01 11 1 -0.30 0.09 -0.20 -0.21 -0.27 0.15 0.18 -0.07 0.30 12 1 0.02 -0.01 0.05 0.09 -0.05 -0.06 -0.00 0.06 -0.03 13 1 -0.10 0.11 0.13 -0.08 0.05 -0.04 0.09 0.10 -0.09 14 1 -0.10 0.11 -0.13 -0.08 0.05 0.04 0.09 0.10 0.09 15 1 0.02 -0.01 -0.05 0.09 -0.05 0.06 -0.00 0.06 0.03 16 6 0.05 -0.17 -0.01 0.08 0.03 0.01 -0.04 -0.04 0.08 17 1 -0.05 0.07 -0.02 -0.08 0.43 0.04 0.02 -0.18 -0.19 18 1 -0.10 -0.19 -0.07 -0.15 -0.06 -0.07 0.01 0.40 0.01 19 1 -0.08 -0.39 -0.08 -0.12 -0.23 -0.03 0.10 -0.21 -0.17 20 1 -0.30 0.09 0.20 -0.21 -0.27 -0.15 0.18 -0.07 -0.30 25 26 27 A A A Frequencies -- 1128.1802 1176.8879 1196.0891 Red. masses -- 2.3606 1.3282 1.1212 Frc consts -- 1.7702 1.0839 0.9451 IR Inten -- 1.2248 0.1693 0.0869 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.05 -0.09 0.03 0.03 -0.04 0.04 -0.00 2 6 -0.01 -0.06 0.02 0.02 0.00 -0.01 -0.00 0.01 -0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.03 -0.01 -0.00 -0.00 4 6 -0.02 -0.00 0.01 0.02 -0.00 -0.03 0.01 0.00 -0.00 5 6 0.01 0.06 0.02 -0.02 -0.00 -0.01 0.00 -0.01 -0.00 6 6 -0.02 -0.20 -0.05 0.09 -0.03 0.03 0.04 -0.04 -0.00 7 6 -0.03 0.09 0.07 -0.06 0.01 -0.01 -0.04 0.02 0.01 8 1 -0.03 0.41 -0.18 0.09 0.14 0.01 0.05 0.14 -0.01 9 1 0.02 -0.02 -0.16 0.03 -0.21 0.05 0.02 -0.13 -0.00 10 1 0.08 -0.20 -0.04 0.09 0.13 -0.05 0.06 0.03 -0.03 11 1 -0.24 -0.10 -0.26 0.14 -0.04 0.08 0.45 -0.01 0.26 12 1 0.00 -0.05 0.04 -0.02 -0.03 0.30 0.00 0.04 -0.34 13 1 -0.07 -0.14 0.03 0.44 0.02 -0.26 -0.22 0.01 0.12 14 1 0.07 0.14 0.03 -0.44 -0.02 -0.26 0.22 -0.01 0.12 15 1 -0.00 0.05 0.04 0.02 0.03 0.30 -0.00 -0.04 -0.34 16 6 0.03 -0.09 0.07 0.06 -0.01 -0.01 0.04 -0.02 0.01 17 1 -0.02 0.02 -0.16 -0.03 0.21 0.05 -0.02 0.13 -0.00 18 1 -0.08 0.20 -0.04 -0.09 -0.13 -0.05 -0.06 -0.03 -0.03 19 1 0.03 -0.41 -0.18 -0.09 -0.14 0.01 -0.05 -0.14 -0.01 20 1 0.24 0.10 -0.26 -0.14 0.04 0.08 -0.45 0.01 0.26 28 29 30 B B A Frequencies -- 1215.5485 1327.7294 1333.2657 Red. masses -- 1.0990 1.2324 1.8947 Frc consts -- 0.9568 1.2801 1.9844 IR Inten -- 0.6983 2.2180 0.3227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.03 -0.05 -0.05 0.16 0.01 -0.07 2 6 -0.03 -0.00 -0.04 -0.01 0.01 0.00 -0.04 0.02 0.05 3 6 0.03 0.01 0.02 -0.00 0.00 -0.01 -0.02 -0.00 -0.04 4 6 0.03 0.01 -0.02 -0.00 0.00 0.01 0.02 0.00 -0.04 5 6 -0.03 -0.00 0.04 -0.01 0.01 -0.00 0.04 -0.02 0.05 6 6 -0.02 0.00 0.00 -0.03 -0.05 0.05 -0.16 -0.01 -0.07 7 6 0.01 0.00 0.00 0.04 -0.01 -0.05 0.04 0.02 0.03 8 1 -0.02 -0.01 -0.01 0.01 -0.17 0.05 -0.12 0.00 -0.08 9 1 -0.00 0.03 -0.00 -0.02 0.13 0.06 0.00 0.07 -0.09 10 1 -0.01 -0.01 0.01 -0.07 0.11 0.02 -0.08 -0.14 0.05 11 1 -0.11 -0.05 -0.02 0.08 0.58 -0.27 0.34 -0.16 0.38 12 1 -0.03 -0.06 0.54 -0.01 -0.01 0.01 0.04 -0.01 0.27 13 1 0.37 -0.01 -0.21 0.03 -0.02 -0.01 0.17 0.01 -0.12 14 1 0.37 -0.01 0.21 0.03 -0.02 0.01 -0.17 -0.01 -0.12 15 1 -0.03 -0.06 -0.54 -0.01 -0.01 -0.01 -0.04 0.01 0.27 16 6 0.01 0.00 -0.00 0.04 -0.01 0.05 -0.04 -0.02 0.03 17 1 -0.00 0.03 0.00 -0.02 0.13 -0.06 -0.00 -0.07 -0.09 18 1 -0.01 -0.01 -0.01 -0.07 0.11 -0.02 0.08 0.14 0.05 19 1 -0.02 -0.01 0.01 0.01 -0.17 -0.05 0.12 -0.00 -0.08 20 1 -0.11 -0.05 0.02 0.08 0.58 0.27 -0.34 0.16 0.38 31 32 33 A B B Frequencies -- 1367.3751 1372.0509 1413.1261 Red. masses -- 1.3723 1.2869 1.4680 Frc consts -- 1.5117 1.4274 1.7272 IR Inten -- 0.8176 0.5741 1.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 -0.07 0.00 0.05 -0.05 0.01 0.08 2 6 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.03 -0.02 -0.07 3 6 0.02 -0.00 -0.02 0.04 -0.00 0.02 -0.05 0.00 -0.01 4 6 -0.02 0.00 -0.02 0.04 -0.00 -0.02 -0.05 0.00 0.01 5 6 0.01 0.01 0.02 0.01 -0.01 -0.05 0.03 -0.02 0.07 6 6 -0.04 -0.09 0.05 -0.07 0.00 -0.05 -0.05 0.01 -0.08 7 6 0.03 0.00 -0.04 0.02 -0.00 0.01 0.01 -0.05 0.03 8 1 -0.01 -0.13 0.03 -0.06 -0.02 -0.04 -0.02 0.18 -0.17 9 1 -0.00 0.07 0.08 0.00 0.03 -0.05 -0.08 0.21 -0.13 10 1 -0.10 0.07 0.03 -0.04 -0.02 0.03 0.03 0.20 0.05 11 1 0.24 0.58 -0.17 0.41 0.08 0.25 0.30 0.07 0.13 12 1 0.00 -0.01 -0.03 0.01 -0.02 0.34 0.04 0.04 -0.25 13 1 0.09 -0.02 -0.08 -0.30 0.01 0.16 0.31 0.01 -0.18 14 1 -0.09 0.02 -0.08 -0.30 0.01 -0.16 0.31 0.01 0.18 15 1 -0.00 0.01 -0.03 0.01 -0.02 -0.34 0.04 0.04 0.25 16 6 -0.03 -0.00 -0.04 0.02 -0.00 -0.01 0.01 -0.05 -0.03 17 1 0.00 -0.07 0.08 0.00 0.03 0.05 -0.08 0.21 0.13 18 1 0.10 -0.07 0.03 -0.04 -0.02 -0.03 0.03 0.20 -0.05 19 1 0.01 0.13 0.03 -0.06 -0.02 0.04 -0.02 0.18 0.17 20 1 -0.24 -0.58 -0.17 0.41 0.08 -0.25 0.30 0.07 -0.13 34 35 36 A B A Frequencies -- 1425.0171 1433.8315 1462.1763 Red. masses -- 1.2431 1.2906 1.6519 Frc consts -- 1.4873 1.5632 2.0809 IR Inten -- 0.0012 4.3455 0.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.03 0.00 -0.04 0.01 0.02 0.03 2 6 -0.01 0.00 0.03 -0.02 0.01 0.04 0.04 -0.01 -0.09 3 6 0.03 -0.00 -0.01 0.03 -0.00 0.01 -0.13 0.00 0.00 4 6 -0.03 0.00 -0.01 0.03 -0.00 -0.01 0.13 -0.00 0.00 5 6 0.01 -0.00 0.03 -0.02 0.01 -0.04 -0.04 0.01 -0.09 6 6 -0.00 0.01 -0.01 0.03 0.00 0.04 -0.01 -0.02 0.03 7 6 0.00 -0.09 0.02 -0.01 -0.08 0.01 0.01 -0.03 -0.00 8 1 0.08 0.32 -0.21 0.13 0.32 -0.16 0.05 0.11 -0.07 9 1 -0.16 0.35 -0.09 -0.15 0.31 -0.03 -0.06 0.13 0.02 10 1 0.06 0.37 0.07 0.07 0.34 0.05 -0.02 0.12 0.04 11 1 -0.01 -0.00 -0.01 -0.18 -0.06 -0.07 0.09 0.09 0.03 12 1 0.00 0.01 -0.12 -0.03 -0.02 0.13 -0.04 -0.06 0.46 13 1 0.09 0.01 -0.07 -0.18 -0.00 0.10 -0.33 -0.01 0.26 14 1 -0.09 -0.01 -0.07 -0.18 -0.00 -0.10 0.33 0.01 0.26 15 1 -0.00 -0.01 -0.12 -0.03 -0.02 -0.13 0.04 0.06 0.46 16 6 -0.00 0.09 0.02 -0.01 -0.08 -0.01 -0.01 0.03 -0.00 17 1 0.16 -0.35 -0.09 -0.15 0.31 0.03 0.06 -0.13 0.02 18 1 -0.06 -0.37 0.07 0.07 0.34 -0.05 0.02 -0.12 0.04 19 1 -0.08 -0.32 -0.21 0.13 0.32 0.16 -0.05 -0.11 -0.07 20 1 0.01 0.00 -0.01 -0.18 -0.06 0.07 -0.09 -0.09 0.03 37 38 39 B A B Frequencies -- 1522.4038 1524.8802 1528.2699 Red. masses -- 1.0440 1.0433 1.0599 Frc consts -- 1.4257 1.4294 1.4585 IR Inten -- 4.4976 7.3854 4.5268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 0.02 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 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 6 6 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.00 -0.02 7 6 -0.03 0.00 0.03 0.01 -0.00 -0.03 -0.03 -0.00 -0.03 8 1 0.02 -0.20 0.20 0.17 0.23 -0.07 0.42 0.10 0.25 9 1 -0.05 0.08 -0.41 -0.00 0.02 0.49 -0.11 0.24 0.27 10 1 0.45 0.05 -0.18 -0.36 -0.17 0.11 0.10 -0.27 -0.11 11 1 -0.01 0.03 -0.01 -0.01 -0.07 0.01 0.07 -0.00 0.04 12 1 -0.00 -0.01 0.01 0.01 0.01 -0.02 0.01 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.03 -0.00 -0.01 14 1 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.00 0.01 15 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.00 16 6 -0.03 0.00 -0.03 -0.01 0.00 -0.03 -0.03 -0.00 0.03 17 1 -0.05 0.08 0.41 0.00 -0.02 0.49 -0.11 0.24 -0.27 18 1 0.45 0.05 0.18 0.36 0.17 0.11 0.10 -0.27 0.11 19 1 0.02 -0.20 -0.20 -0.17 -0.23 -0.07 0.42 0.10 -0.25 20 1 -0.01 0.03 0.01 0.01 0.07 0.01 0.07 -0.00 -0.04 40 41 42 A A B Frequencies -- 1528.6812 1659.0462 1723.7855 Red. masses -- 1.0564 7.1412 5.4845 Frc consts -- 1.4544 11.5807 9.6018 IR Inten -- 0.0008 1.6088 0.9487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.02 -0.03 -0.01 0.00 -0.05 2 6 -0.00 0.00 0.01 0.16 0.03 0.33 0.12 0.03 0.29 3 6 -0.00 -0.00 -0.00 -0.28 -0.02 -0.25 -0.16 -0.02 -0.28 4 6 0.00 0.00 -0.00 0.28 0.02 -0.25 -0.16 -0.02 0.28 5 6 0.00 -0.00 0.01 -0.16 -0.03 0.33 0.12 0.03 -0.29 6 6 -0.03 -0.00 -0.01 0.03 0.02 -0.03 -0.01 0.00 0.05 7 6 -0.03 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 8 1 0.39 0.00 0.31 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 9 1 -0.13 0.27 0.07 0.02 -0.05 0.03 -0.00 -0.00 -0.02 10 1 0.28 -0.22 -0.18 -0.03 -0.04 0.00 0.01 0.03 0.01 11 1 0.02 0.01 0.01 -0.21 0.01 -0.20 0.04 -0.07 0.12 12 1 0.00 -0.00 0.02 -0.19 0.04 -0.24 0.16 -0.05 0.26 13 1 0.01 -0.00 -0.01 -0.18 0.01 -0.04 0.42 -0.01 -0.00 14 1 -0.01 0.00 -0.01 0.18 -0.01 -0.04 0.42 -0.01 0.00 15 1 -0.00 0.00 0.02 0.19 -0.04 -0.24 0.16 -0.05 -0.26 16 6 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 17 1 0.13 -0.27 0.07 -0.02 0.05 0.03 -0.00 -0.00 0.02 18 1 -0.28 0.22 -0.18 0.03 0.04 0.00 0.01 0.03 -0.01 19 1 -0.39 -0.00 0.31 0.01 0.02 0.01 -0.02 -0.00 0.01 20 1 -0.02 -0.01 0.01 0.21 -0.01 -0.20 0.04 -0.07 -0.12 43 44 45 B A B Frequencies -- 3017.8343 3021.3002 3040.2037 Red. masses -- 1.0834 1.0833 1.0356 Frc consts -- 5.8135 5.8260 5.6395 IR Inten -- 24.9185 23.6094 47.9676 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 -0.03 0.03 -0.04 -0.00 -0.00 -0.00 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 0.03 -0.03 -0.04 0.03 -0.03 -0.04 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.02 8 1 0.03 -0.03 -0.04 0.00 -0.00 -0.00 0.18 -0.17 -0.24 9 1 0.02 0.01 0.00 0.06 0.02 0.00 -0.36 -0.13 -0.00 10 1 -0.00 0.00 -0.01 -0.05 0.01 -0.10 0.20 -0.07 0.44 11 1 -0.36 0.33 0.51 -0.36 0.32 0.50 0.01 -0.00 -0.01 12 1 0.03 0.00 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 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 0.03 0.00 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.03 0.02 17 1 0.02 0.01 -0.00 -0.06 -0.02 0.00 -0.36 -0.13 0.00 18 1 -0.00 0.00 0.01 0.05 -0.01 -0.10 0.20 -0.07 -0.44 19 1 0.03 -0.03 0.04 -0.00 0.00 -0.00 0.18 -0.17 0.24 20 1 -0.36 0.33 -0.51 0.36 -0.32 0.50 0.01 -0.00 0.01 46 47 48 A B A Frequencies -- 3041.4688 3105.5430 3106.2470 Red. masses -- 1.0365 1.1016 1.1012 Frc consts -- 5.6493 6.2596 6.2599 IR Inten -- 28.6203 29.5914 29.8374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.03 -0.02 -0.04 -0.02 -0.05 -0.05 -0.01 -0.04 8 1 0.19 -0.17 -0.24 -0.10 0.09 0.11 -0.09 0.07 0.09 9 1 -0.35 -0.13 -0.00 0.45 0.17 -0.01 0.47 0.18 -0.01 10 1 0.19 -0.07 0.43 0.19 -0.08 0.44 0.18 -0.08 0.43 11 1 -0.05 0.05 0.07 0.00 0.00 0.00 -0.02 0.02 0.03 12 1 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -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 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.03 -0.02 -0.04 -0.02 0.05 0.05 0.01 -0.04 17 1 0.35 0.13 -0.00 0.45 0.17 0.01 -0.47 -0.18 -0.01 18 1 -0.19 0.07 0.43 0.19 -0.08 -0.44 -0.18 0.08 0.43 19 1 -0.19 0.17 -0.24 -0.10 0.09 -0.11 0.09 -0.07 0.09 20 1 0.05 -0.05 0.07 0.00 0.00 -0.00 0.02 -0.02 0.03 49 50 51 A B B Frequencies -- 3122.2371 3122.3333 3161.1317 Red. masses -- 1.1026 1.1024 1.0837 Frc consts -- 6.3327 6.3322 6.3802 IR Inten -- 27.1755 26.3471 3.6312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.03 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.03 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 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 0.05 -0.01 -0.05 0.05 -0.01 -0.04 -0.00 -0.00 0.00 8 1 -0.32 0.30 0.41 -0.31 0.30 0.40 0.00 -0.00 -0.01 9 1 -0.30 -0.12 -0.01 -0.32 -0.13 -0.01 0.01 0.00 -0.00 10 1 0.08 -0.03 0.14 0.07 -0.02 0.12 -0.00 0.00 -0.01 11 1 -0.03 0.03 0.04 -0.03 0.03 0.05 0.01 -0.01 -0.02 12 1 0.02 0.00 -0.00 0.02 0.00 -0.00 0.52 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.23 0.04 -0.42 14 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.23 0.04 0.42 15 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.52 -0.00 -0.00 16 6 -0.05 0.01 -0.05 0.05 -0.01 0.04 -0.00 -0.00 -0.00 17 1 0.30 0.12 -0.01 -0.32 -0.13 0.01 0.01 0.00 0.00 18 1 -0.08 0.03 0.14 0.07 -0.02 -0.12 -0.00 0.00 0.01 19 1 0.32 -0.30 0.41 -0.31 0.30 -0.40 0.00 -0.00 0.01 20 1 0.03 -0.03 0.04 -0.03 0.03 -0.05 0.01 -0.01 0.02 52 53 54 A B A Frequencies -- 3166.3069 3182.2374 3193.7339 Red. masses -- 1.0861 1.0961 1.0981 Frc consts -- 6.4156 6.5396 6.5990 IR Inten -- 4.6195 56.2754 29.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.05 -0.00 0.00 -0.04 0.00 -0.00 0.03 0.00 0.00 3 6 -0.01 0.00 0.02 -0.02 0.00 0.04 0.03 -0.00 -0.05 4 6 0.01 -0.00 0.02 -0.02 0.00 -0.04 -0.03 0.00 -0.05 5 6 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 10 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 12 1 0.62 -0.00 0.00 0.48 -0.00 -0.00 0.33 -0.00 -0.00 13 1 -0.16 0.03 -0.29 0.24 -0.05 0.46 0.30 -0.05 0.54 14 1 0.16 -0.03 -0.29 0.24 -0.05 -0.46 -0.30 0.05 0.54 15 1 -0.62 0.00 0.00 0.48 -0.00 0.00 -0.33 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 18 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 -- 765.490661 789.959952 1103.676523 X 0.713589 0.000000 -0.700565 Y 0.700565 0.000000 0.713589 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) 0.11315 0.10964 0.07848 Rotational constants (GHZ): 2.35763 2.28460 1.63521 Zero-point vibrational energy 471163.3 (Joules/Mol) 112.61073 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.56 251.36 349.11 366.33 410.41 (Kelvin) 418.37 614.15 620.67 808.29 816.84 914.53 1037.34 1084.70 1154.60 1242.01 1337.21 1349.08 1409.22 1422.91 1441.94 1464.46 1470.46 1529.06 1583.57 1623.20 1693.28 1720.91 1748.90 1910.31 1918.27 1967.35 1974.08 2033.17 2050.28 2062.96 2103.75 2190.40 2193.96 2198.84 2199.43 2387.00 2480.14 4341.99 4346.98 4374.18 4376.00 4468.18 4469.20 4492.20 4492.34 4548.16 4555.61 4578.53 4595.07 Zero-point correction= 0.179457 (Hartree/Particle) Thermal correction to Energy= 0.187365 Thermal correction to Enthalpy= 0.188310 Thermal correction to Gibbs Free Energy= 0.148342 Sum of electronic and zero-point Energies= -311.868082 Sum of electronic and thermal Energies= -311.860174 Sum of electronic and thermal Enthalpies= -311.859229 Sum of electronic and thermal Free Energies= -311.899197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.574 30.902 84.118 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 26.614 Vibrational 115.796 24.940 17.554 Vibration 1 0.604 1.949 3.445 Vibration 2 0.627 1.874 2.384 Vibration 3 0.659 1.775 1.783 Vibration 4 0.665 1.755 1.698 Vibration 5 0.683 1.701 1.502 Vibration 6 0.687 1.691 1.469 Vibration 7 0.789 1.412 0.869 Vibration 8 0.792 1.402 0.854 Vibration 9 0.917 1.114 0.520 Vibration 10 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.585265D-68 -68.232647 -157.111477 Total V=0 0.204927D+15 14.311598 32.953673 Vib (Bot) 0.906125D-81 -81.042812 -186.607971 Vib (Bot) 1 0.204247D+01 0.310155 0.714158 Vib (Bot) 2 0.115175D+01 0.061358 0.141283 Vib (Bot) 3 0.807112D+00 -0.093066 -0.214293 Vib (Bot) 4 0.764853D+00 -0.116422 -0.268072 Vib (Bot) 5 0.672130D+00 -0.172547 -0.397303 Vib (Bot) 6 0.657376D+00 -0.182186 -0.419500 Vib (Bot) 7 0.409189D+00 -0.388076 -0.893578 Vib (Bot) 8 0.403463D+00 -0.394196 -0.907671 Vib (Bot) 9 0.276172D+00 -0.558821 -1.286732 Vib (Bot) 10 0.271696D+00 -0.565917 -1.303071 Vib (V=0) 0.317273D+02 1.501433 3.457178 Vib (V=0) 1 0.260278D+01 0.415437 0.956579 Vib (V=0) 2 0.175560D+01 0.244425 0.562810 Vib (V=0) 3 0.144944D+01 0.161199 0.371175 Vib (V=0) 4 0.141378D+01 0.150383 0.346269 Vib (V=0) 5 0.133771D+01 0.126362 0.290960 Vib (V=0) 6 0.132592D+01 0.122517 0.282106 Vib (V=0) 7 0.114609D+01 0.059220 0.136358 Vib (V=0) 8 0.114248D+01 0.057849 0.133203 Vib (V=0) 9 0.107120D+01 0.029871 0.068781 Vib (V=0) 10 0.106905D+01 0.028998 0.066771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.146221D+06 5.165009 11.892873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012755 -0.000006327 0.000003603 2 6 -0.000058620 -0.000012073 0.000002142 3 6 0.000028827 0.000001276 0.000007861 4 6 -0.000011253 -0.000006111 0.000027027 5 6 0.000038269 0.000017672 -0.000042542 6 6 -0.000004124 0.000003952 0.000013530 7 6 -0.000001580 0.000024100 -0.000007807 8 1 0.000000287 -0.000003306 -0.000005585 9 1 -0.000005241 -0.000008500 0.000005860 10 1 0.000002977 -0.000005045 0.000006593 11 1 -0.000008695 0.000001591 0.000002929 12 1 -0.000007831 -0.000002017 0.000013271 13 1 0.000004812 -0.000003174 -0.000014459 14 1 -0.000013989 0.000005698 -0.000003759 15 1 0.000015433 -0.000000074 0.000001821 16 6 -0.000007872 -0.000021499 -0.000010957 17 1 0.000008721 0.000007543 0.000001050 18 1 0.000003981 0.000003131 0.000007220 19 1 -0.000004230 0.000004391 -0.000002243 20 1 0.000007372 -0.000001227 -0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058620 RMS 0.000014336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019613 RMS 0.000006563 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 --- 0.00302 0.00312 0.00357 0.00825 0.01209 Eigenvalues --- 0.01715 0.01807 0.02592 0.02606 0.04035 Eigenvalues --- 0.04099 0.04438 0.04615 0.04745 0.04771 Eigenvalues --- 0.04777 0.04856 0.05123 0.05438 0.10473 Eigenvalues --- 0.10893 0.11221 0.12179 0.12272 0.12526 Eigenvalues --- 0.12551 0.12639 0.14041 0.14944 0.15817 Eigenvalues --- 0.15919 0.17006 0.18465 0.18899 0.24138 Eigenvalues --- 0.25897 0.26449 0.28505 0.29284 0.32145 Eigenvalues --- 0.32505 0.32933 0.33450 0.33532 0.33802 Eigenvalues --- 0.33821 0.34600 0.34630 0.35543 0.35572 Eigenvalues --- 0.35831 0.35851 0.56147 0.57126 Angle between quadratic step and forces= 64.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019603 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.45D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86251 0.00001 0.00000 0.00000 0.00000 2.86252 R2 2.93564 0.00001 0.00000 0.00000 0.00000 2.93564 R3 2.91781 0.00001 0.00000 0.00003 0.00003 2.91784 R4 2.07791 -0.00000 0.00000 -0.00001 -0.00001 2.07790 R5 2.53836 0.00002 0.00000 0.00005 0.00005 2.53841 R6 2.05709 -0.00001 0.00000 -0.00004 -0.00004 2.05705 R7 2.76887 0.00001 0.00000 0.00001 0.00001 2.76887 R8 2.05571 -0.00000 0.00000 -0.00001 -0.00001 2.05570 R9 2.53836 0.00002 0.00000 0.00005 0.00005 2.53841 R10 2.05571 -0.00000 0.00000 -0.00001 -0.00001 2.05570 R11 2.86251 0.00001 0.00000 0.00000 0.00000 2.86252 R12 2.05709 -0.00001 0.00000 -0.00004 -0.00004 2.05705 R13 2.91781 0.00001 0.00000 0.00003 0.00003 2.91784 R14 2.07791 -0.00000 0.00000 -0.00001 -0.00001 2.07790 R15 2.07011 -0.00001 0.00000 -0.00002 -0.00002 2.07009 R16 2.07129 -0.00001 0.00000 -0.00003 -0.00003 2.07126 R17 2.07376 -0.00001 0.00000 -0.00003 -0.00003 2.07373 R18 2.07129 -0.00001 0.00000 -0.00003 -0.00003 2.07126 R19 2.07376 -0.00001 0.00000 -0.00003 -0.00003 2.07373 R20 2.07011 -0.00001 0.00000 -0.00002 -0.00002 2.07009 A1 1.95212 0.00001 0.00000 -0.00001 -0.00001 1.95211 A2 1.90859 -0.00000 0.00000 0.00004 0.00004 1.90863 A3 1.89772 -0.00000 0.00000 0.00005 0.00005 1.89776 A4 1.95432 0.00000 0.00000 0.00007 0.00007 1.95439 A5 1.87493 -0.00001 0.00000 -0.00011 -0.00011 1.87482 A6 1.87342 -0.00000 0.00000 -0.00004 -0.00004 1.87337 A7 2.11710 -0.00001 0.00000 -0.00013 -0.00013 2.11697 A8 2.05752 0.00002 0.00000 0.00017 0.00017 2.05769 A9 2.10553 -0.00000 0.00000 -0.00003 -0.00003 2.10550 A10 2.10647 0.00001 0.00000 0.00003 0.00003 2.10650 A11 2.10721 -0.00002 0.00000 -0.00012 -0.00012 2.10708 A12 2.06944 0.00001 0.00000 0.00009 0.00009 2.06954 A13 2.10647 0.00001 0.00000 0.00003 0.00003 2.10650 A14 2.06944 0.00001 0.00000 0.00009 0.00009 2.06954 A15 2.10721 -0.00002 0.00000 -0.00012 -0.00012 2.10708 A16 2.11710 -0.00001 0.00000 -0.00013 -0.00013 2.11697 A17 2.10553 -0.00000 0.00000 -0.00003 -0.00003 2.10550 A18 2.05752 0.00002 0.00000 0.00017 0.00017 2.05769 A19 1.95212 0.00001 0.00000 -0.00001 -0.00001 1.95211 A20 1.95432 0.00000 0.00000 0.00007 0.00007 1.95439 A21 1.87493 -0.00001 0.00000 -0.00011 -0.00011 1.87482 A22 1.90859 -0.00000 0.00000 0.00004 0.00004 1.90863 A23 1.89772 -0.00000 0.00000 0.00005 0.00005 1.89776 A24 1.87342 -0.00000 0.00000 -0.00004 -0.00004 1.87337 A25 1.93138 0.00000 0.00000 0.00001 0.00001 1.93139 A26 1.93951 -0.00001 0.00000 -0.00008 -0.00008 1.93943 A27 1.93350 -0.00000 0.00000 -0.00002 -0.00002 1.93348 A28 1.88271 0.00000 0.00000 0.00002 0.00002 1.88272 A29 1.89015 0.00000 0.00000 0.00002 0.00002 1.89017 A30 1.88474 0.00001 0.00000 0.00006 0.00006 1.88480 A31 1.93951 -0.00001 0.00000 -0.00008 -0.00008 1.93943 A32 1.93350 -0.00000 0.00000 -0.00002 -0.00002 1.93348 A33 1.93138 0.00000 0.00000 0.00001 0.00001 1.93139 A34 1.88474 0.00001 0.00000 0.00006 0.00006 1.88480 A35 1.88271 0.00000 0.00000 0.00002 0.00002 1.88272 A36 1.89015 0.00000 0.00000 0.00002 0.00002 1.89017 D1 -0.50614 0.00000 0.00000 -0.00016 -0.00016 -0.50630 D2 2.71858 -0.00000 0.00000 -0.00028 -0.00028 2.71830 D3 1.66889 0.00001 0.00000 -0.00005 -0.00005 1.66884 D4 -1.38957 0.00000 0.00000 -0.00017 -0.00017 -1.38974 D5 -2.57377 0.00000 0.00000 -0.00005 -0.00005 -2.57382 D6 0.65096 0.00000 0.00000 -0.00018 -0.00018 0.65078 D7 0.69208 0.00001 0.00000 0.00034 0.00034 0.69243 D8 -1.45726 0.00000 0.00000 0.00025 0.00025 -1.45701 D9 2.77321 0.00001 0.00000 0.00033 0.00033 2.77354 D10 -1.45726 0.00000 0.00000 0.00025 0.00025 -1.45701 D11 2.67658 -0.00000 0.00000 0.00015 0.00015 2.67673 D12 0.62387 0.00000 0.00000 0.00023 0.00023 0.62410 D13 2.77321 0.00001 0.00000 0.00033 0.00033 2.77354 D14 0.62387 0.00000 0.00000 0.00023 0.00023 0.62410 D15 -1.42884 0.00000 0.00000 0.00032 0.00032 -1.42853 D16 0.97474 -0.00000 0.00000 0.00002 0.00002 0.97476 D17 3.06998 -0.00000 0.00000 0.00003 0.00003 3.07001 D18 -1.11653 -0.00000 0.00000 0.00005 0.00005 -1.11648 D19 -3.13469 0.00000 0.00000 0.00009 0.00009 -3.13461 D20 -1.03946 0.00001 0.00000 0.00010 0.00010 -1.03936 D21 1.05722 0.00001 0.00000 0.00011 0.00011 1.05733 D22 -1.08108 -0.00000 0.00000 -0.00003 -0.00003 -1.08111 D23 1.01416 -0.00000 0.00000 -0.00002 -0.00002 1.01414 D24 3.11083 -0.00000 0.00000 -0.00001 -0.00001 3.11083 D25 0.05677 -0.00000 0.00000 -0.00014 -0.00013 0.05664 D26 -3.07216 -0.00000 0.00000 -0.00020 -0.00020 -3.07236 D27 3.11296 0.00000 0.00000 0.00000 0.00000 3.11296 D28 -0.01597 0.00000 0.00000 -0.00006 -0.00006 -0.01603 D29 0.19684 0.00000 0.00000 0.00030 0.00030 0.19713 D30 -2.95715 0.00000 0.00000 0.00036 0.00036 -2.95679 D31 -2.95715 0.00000 0.00000 0.00036 0.00036 -2.95679 D32 0.17205 0.00001 0.00000 0.00042 0.00042 0.17247 D33 0.05677 -0.00000 0.00000 -0.00014 -0.00013 0.05664 D34 3.11296 0.00000 0.00000 0.00000 0.00000 3.11296 D35 -3.07216 -0.00000 0.00000 -0.00020 -0.00020 -3.07236 D36 -0.01597 0.00000 0.00000 -0.00006 -0.00006 -0.01603 D37 -0.50614 0.00000 0.00000 -0.00016 -0.00016 -0.50630 D38 1.66889 0.00001 0.00000 -0.00005 -0.00005 1.66884 D39 -2.57377 0.00000 0.00000 -0.00005 -0.00005 -2.57382 D40 2.71858 -0.00000 0.00000 -0.00028 -0.00028 2.71830 D41 -1.38957 0.00000 0.00000 -0.00017 -0.00017 -1.38974 D42 0.65096 0.00000 0.00000 -0.00018 -0.00018 0.65078 D43 1.05722 0.00001 0.00000 0.00011 0.00011 1.05733 D44 -3.13469 0.00000 0.00000 0.00009 0.00009 -3.13461 D45 -1.03946 0.00001 0.00000 0.00010 0.00010 -1.03936 D46 -1.11653 -0.00000 0.00000 0.00005 0.00005 -1.11648 D47 0.97474 -0.00000 0.00000 0.00002 0.00002 0.97476 D48 3.06998 -0.00000 0.00000 0.00003 0.00003 3.07001 D49 3.11083 -0.00000 0.00000 -0.00001 -0.00001 3.11083 D50 -1.08108 -0.00000 0.00000 -0.00003 -0.00003 -1.08111 D51 1.01416 -0.00000 0.00000 -0.00002 -0.00002 1.01414 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.084569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5535 -DE/DX = 0.0 ! ! R3 R(1,16) 1.544 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4652 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,7) 1.544 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0961 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0974 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0961 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0974 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8484 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.3541 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7311 -DE/DX = 0.0 ! ! A4 A(6,1,16) 111.9743 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.4255 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.339 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3009 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.8873 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.6379 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6918 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.734 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.5703 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6918 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.5703 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.734 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3009 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.6379 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.8873 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.8484 -DE/DX = 0.0 ! ! A20 A(1,6,7) 111.9743 -DE/DX = 0.0 ! ! A21 A(1,6,11) 107.4255 -DE/DX = 0.0 ! ! A22 A(5,6,7) 109.3541 -DE/DX = 0.0 ! ! A23 A(5,6,11) 108.7311 -DE/DX = 0.0 ! ! A24 A(7,6,11) 107.339 -DE/DX = 0.0 ! ! A25 A(6,7,8) 110.66 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.1257 -DE/DX = 0.0 ! ! A27 A(6,7,10) 110.7811 -DE/DX = 0.0 ! ! A28 A(8,7,9) 107.8711 -DE/DX = 0.0 ! ! A29 A(8,7,10) 108.2979 -DE/DX = 0.0 ! ! A30 A(9,7,10) 107.9877 -DE/DX = 0.0 ! ! A31 A(1,16,17) 111.1257 -DE/DX = 0.0 ! ! A32 A(1,16,18) 110.7811 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.66 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.9877 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.8711 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.2979 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.9999 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 155.7633 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 95.6202 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -79.6166 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -147.4661 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) 37.2971 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.6535 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -83.4949 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 158.8934 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -83.4949 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 153.3566 -DE/DX = 0.0 ! ! D12 D(16,1,6,11) 35.7449 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 158.8934 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 35.7449 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -81.8668 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) 55.8486 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) 175.8968 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) -63.9723 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) -179.6048 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) -59.5566 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) 60.5743 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) -61.9413 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 58.1068 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) 178.2377 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 3.2528 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) -176.0216 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 178.3594 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) -0.915 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 11.278 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) -169.4321 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -169.4321 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) 9.8577 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 3.2528 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) 178.3594 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -176.0216 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) -0.915 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -28.9999 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 95.6202 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -147.4661 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 155.7633 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) -79.6166 -DE/DX = 0.0 ! ! D42 D(12,5,6,11) 37.2971 -DE/DX = 0.0 ! ! D43 D(1,6,7,8) 60.5743 -DE/DX = 0.0 ! ! D44 D(1,6,7,9) -179.6048 -DE/DX = 0.0 ! ! D45 D(1,6,7,10) -59.5566 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -63.9723 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) 55.8486 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) 175.8968 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) 178.2377 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) -61.9413 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) 58.1068 -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 0.111872D+00 0.284349D+00 0.948487D+00 x -0.499474D-01 -0.126954D+00 -0.423471D+00 y 0.137417D-01 0.349279D-01 0.116507D+00 z -0.991549D-01 -0.252027D+00 -0.840670D+00 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 0.788020D+02 0.116773D+02 0.129927D+02 aniso 0.284550D+02 0.421660D+01 0.469160D+01 xx 0.859158D+02 0.127314D+02 0.141656D+02 yx 0.589935D+01 0.874194D+00 0.972672D+00 yy 0.631622D+02 0.935967D+01 0.104140D+02 zx 0.266943D+01 0.395569D+00 0.440129D+00 zy -0.663455D+01 -0.983139D+00 -0.109389D+01 zz 0.873280D+02 0.129407D+02 0.143984D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00315046 0.02092991 -0.04351596 6 -1.35998600 -0.30454389 -2.54292636 6 -0.07533144 -0.57715523 -4.71516255 6 2.69072753 -0.70184579 -4.71516255 6 3.97538209 -0.97445713 -2.54292636 6 2.61854655 -1.29993093 -0.04351596 6 2.40890113 -4.14263304 0.57995781 1 1.23748741 -5.11376021 -0.82362652 1 4.27325217 -5.04507954 0.58586198 1 1.55479153 -4.42504821 2.44843439 1 3.75869950 -0.41989312 1.45424051 1 6.02750164 -1.11728944 -2.54946173 1 3.67983102 -0.59115977 -6.51387296 1 -1.06443493 -0.68784125 -6.51387296 1 -3.41210555 -0.16171157 -2.54946173 6 0.20649496 2.86363203 0.57995781 1 -1.65785608 3.76607852 0.58586198 1 1.06060456 3.14604720 2.44843439 1 1.37790869 3.83475920 -0.82362652 1 -1.14330341 -0.85910790 1.45424051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111872D+00 0.284349D+00 0.948487D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111872D+00 0.284349D+00 0.948487D+00 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 0.788020D+02 0.116773D+02 0.129927D+02 aniso 0.284550D+02 0.421660D+01 0.469160D+01 xx 0.845254D+02 0.125254D+02 0.139363D+02 yx -0.767839D+01 -0.113782D+01 -0.126600D+01 yy 0.622886D+02 0.923021D+01 0.102700D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.895921D+02 0.132762D+02 0.147717D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-1-0\Freq\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\22-Apr-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C8H12\\0,1\C,0.008468183,-0.0138640985,0.019793903\C,-0.038140759 4,-0.0263478039,1.5338025412\C,1.0872417228,-0.0046754396,2.2668389354 \C,2.3982166861,0.1033358914,1.6214295691\C,2.4971657996,0.407403879,0 .3168033737\C,1.2695258787,0.7198491845,-0.5137558045\C,1.0667414882,2 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CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 10 minutes 43.9 seconds. Elapsed time: 0 days 0 hours 10 minutes 44.4 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 20:58:04 2019.