Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557167/Gau-22051.inp" -scrdir="/scratch/webmo-13362/557167/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22052. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity FREQ -------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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 R,R-5,6-dimethyl-1,3-cyclohexadiene opening ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 H 8 B10 6 A9 1 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 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 1.41512 B2 1.3877 B3 1.41741 B4 1.38527 B5 2.301 B6 1.09376 B7 1.5206 B8 1.09693 B9 1.09438 B10 1.09974 B11 1.09318 B12 1.08966 B13 1.08937 B14 1.09446 B15 1.51285 B16 1.09543 B17 1.095 B18 1.10094 B19 1.08041 A1 126.63829 A2 124.71655 A3 124.00003 A4 104.20283 A5 111.21004 A6 93.4773 A7 112.36047 A8 111.66377 A9 109.41798 A10 118.11811 A11 115.32429 A12 115.37094 A13 115.53249 A14 119.63675 A15 111.05299 A16 111.79573 A17 111.30526 A18 115.98917 D1 -28.74206 D2 3.82315 D3 17.61253 D4 134.46014 D5 -110.26029 D6 -58.95216 D7 63.74265 D8 -177.68709 D9 138.4609 D10 -156.64104 D11 163.52737 D12 141.45049 D13 153.0908 D14 -165.76379 D15 -45.18304 D16 75.18166 D17 -64.81065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4151 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5129 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3877 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0945 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4174 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3853 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4166 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.5206 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0969 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0997 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0954 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.095 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.1009 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 119.6368 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 115.9892 calculate D2E/DX2 analytically ! ! A3 A(16,1,20) 113.5654 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 126.6383 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 117.1458 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 115.5325 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.7166 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 116.9084 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.3709 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 124.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 115.3243 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 117.8422 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.9336 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.5197 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 118.1181 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 114.9893 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 119.0092 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 112.051 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 112.3605 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 111.6638 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 109.418 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 108.8943 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 107.0282 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 107.2442 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 111.053 calculate D2E/DX2 analytically ! ! A26 A(1,16,18) 111.7957 calculate D2E/DX2 analytically ! ! A27 A(1,16,19) 111.3053 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 107.9068 calculate D2E/DX2 analytically ! ! A29 A(17,16,19) 106.9615 calculate D2E/DX2 analytically ! ! A30 A(18,16,19) 107.6007 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 153.0908 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) -16.9627 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -64.8106 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,15) 125.1359 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -165.7638 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,18) -45.183 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,19) 75.1817 calculate D2E/DX2 analytically ! ! D8 D(20,1,16,17) 51.2799 calculate D2E/DX2 analytically ! ! D9 D(20,1,16,18) 171.8607 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,19) -67.7746 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -28.7421 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 171.8349 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,4) 141.4505 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,14) -17.9726 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 3.8232 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -156.641 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 163.5274 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 3.0632 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.5993 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -139.7187 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -167.3892 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 20.2927 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -155.0521 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,8) 67.8871 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 17.1538 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,8) -119.9071 calculate D2E/DX2 analytically ! ! D27 D(5,6,8,9) -166.1633 calculate D2E/DX2 analytically ! ! D28 D(5,6,8,10) -43.4685 calculate D2E/DX2 analytically ! ! D29 D(5,6,8,11) 75.1018 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,9) 55.6097 calculate D2E/DX2 analytically ! ! D31 D(7,6,8,10) 178.3045 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,11) -63.1253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 91 maximum allowed number of steps= 120. Search for a saddle point of order 1. 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 1.415124 3 6 0 1.113514 0.000000 2.243247 4 6 0 2.370874 -0.560251 1.905275 5 6 0 2.665682 -1.113110 0.669796 6 6 0 2.126103 -0.674951 -0.564563 7 1 0 2.104509 -1.431666 -1.354012 8 6 0 2.519249 0.694164 -1.096719 9 1 0 1.869295 1.025955 -1.915704 10 1 0 2.509926 1.452288 -0.307529 11 1 0 3.543263 0.651207 -1.495441 12 1 0 3.264581 -2.027626 0.674646 13 1 0 2.999218 -0.839256 2.750675 14 1 0 0.935284 0.137967 3.309042 15 1 0 -0.959262 -0.168221 1.914476 16 6 0 -1.172563 -0.595112 -0.748105 17 1 0 -0.926831 -0.752327 -1.803972 18 1 0 -1.477278 -1.558564 -0.326273 19 1 0 -2.047042 0.073046 -0.717901 20 1 0 0.413334 0.878803 -0.473436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415124 0.000000 3 C 2.504410 1.387696 0.000000 4 C 3.092734 2.484990 1.417414 0.000000 5 C 2.965384 2.983352 2.474669 1.385270 0.000000 6 C 2.301000 2.982454 3.060178 2.484586 1.416605 7 H 2.883049 3.761215 3.996500 3.384268 2.124192 8 C 2.833950 3.624615 3.689625 3.256922 2.531453 9 H 2.866490 3.954903 4.349789 4.167435 3.448861 10 H 2.916067 3.372893 3.250472 2.994354 2.749671 11 H 3.900658 4.631433 4.506167 3.795655 2.927664 12 H 3.901782 3.913702 3.346471 2.113374 1.093181 13 H 4.155222 3.388710 2.125491 1.089660 2.125158 14 H 3.441446 2.116771 1.089367 2.125792 3.394862 15 H 2.147953 1.094456 2.105419 3.353145 3.947438 16 C 1.512852 2.531525 3.811626 4.426916 4.124426 17 H 2.163175 3.433306 4.594452 4.966918 4.376739 18 H 2.172079 2.764767 3.967841 4.559026 4.284239 19 H 2.170506 2.957281 4.331610 5.176882 5.053953 20 H 1.080408 2.123629 2.939884 3.400164 3.216795 6 7 8 9 10 6 C 0.000000 7 H 1.093761 0.000000 8 C 1.520602 2.181138 0.000000 9 H 2.187376 2.531941 1.096933 0.000000 10 H 2.176817 3.094621 1.094376 1.782805 0.000000 11 H 2.152574 2.535424 1.099741 1.766133 1.766536 12 H 2.159051 2.411719 3.331876 4.240412 3.693775 13 H 3.432218 4.242629 4.169434 5.150808 3.852686 14 H 4.133243 5.057164 4.714767 5.381344 4.157707 15 H 3.990224 4.654675 4.680924 4.908877 4.427034 16 C 3.304732 3.436007 3.925970 3.639237 4.236352 17 H 3.295835 3.138947 3.803684 3.315583 4.348675 18 H 3.717783 3.728478 4.651946 4.517254 4.996337 19 H 4.242422 4.461409 4.623884 4.204814 4.778773 20 H 2.314311 2.995622 2.203963 2.054656 2.179934 11 12 13 14 15 11 H 0.000000 12 H 3.458770 0.000000 13 H 4.532876 2.406768 0.000000 14 H 5.490722 4.129826 2.350864 0.000000 15 H 5.707165 4.778642 4.101107 2.372313 0.000000 16 C 4.934657 4.874891 5.450213 4.630428 2.705008 17 H 4.695406 5.033674 6.013836 5.513893 3.764185 18 H 5.608554 4.868992 5.479419 4.681260 2.687444 19 H 5.673654 5.879230 6.190965 5.011462 2.858476 20 H 3.300417 4.230252 4.475870 3.889526 2.946592 16 17 18 19 20 16 C 0.000000 17 H 1.095425 0.000000 18 H 1.095004 1.771046 0.000000 19 H 1.100937 1.765124 1.772049 0.000000 20 H 2.182415 2.495386 3.088176 2.600472 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237992 0.010333 -0.219440 2 6 0 0.782348 -1.322108 -0.359322 3 6 0 -0.537613 -1.740788 -0.449381 4 6 0 -1.640026 -1.065922 0.132258 5 6 0 -1.542650 0.142578 0.802346 6 6 0 -0.617715 1.169787 0.492333 7 1 0 -0.372602 1.837147 1.323516 8 6 0 -0.764888 1.923099 -0.820333 9 1 0 0.126565 2.513721 -1.064748 10 1 0 -0.980617 1.246087 -1.652664 11 1 0 -1.606840 2.626646 -0.745717 12 1 0 -2.146389 0.248861 1.707468 13 1 0 -2.517484 -1.683612 0.321694 14 1 0 -0.706806 -2.789528 -0.690708 15 1 0 1.522414 -2.118655 -0.234224 16 6 0 2.564844 0.280290 0.455326 17 1 0 2.666236 1.339815 0.714327 18 1 0 2.679703 -0.303501 1.374581 19 1 0 3.408375 0.029192 -0.206086 20 1 0 1.033701 0.670218 -1.050162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4287050 1.9101836 1.2823783 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.8207318212 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.975405976 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=66152239. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 5.43D-15 1.59D-09 XBig12= 1.25D-01 1.35D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.43D-15 1.59D-09 XBig12= 1.46D-02 3.49D-02. 57 vectors produced by pass 2 Test12= 5.43D-15 1.59D-09 XBig12= 1.32D-04 1.98D-03. 57 vectors produced by pass 3 Test12= 5.43D-15 1.59D-09 XBig12= 2.30D-07 5.11D-05. 57 vectors produced by pass 4 Test12= 5.43D-15 1.59D-09 XBig12= 1.93D-10 1.73D-06. 29 vectors produced by pass 5 Test12= 5.43D-15 1.59D-09 XBig12= 1.25D-13 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 314 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19811 -10.19366 -10.18204 -10.18070 -10.17935 Alpha occ. eigenvalues -- -10.17832 -10.17828 -10.17710 -0.81895 -0.77035 Alpha occ. eigenvalues -- -0.74952 -0.69750 -0.64730 -0.59722 -0.55330 Alpha occ. eigenvalues -- -0.49335 -0.48075 -0.44558 -0.43524 -0.41097 Alpha occ. eigenvalues -- -0.40239 -0.40006 -0.38559 -0.36222 -0.35104 Alpha occ. eigenvalues -- -0.33934 -0.33718 -0.30842 -0.21333 -0.20857 Alpha virt. eigenvalues -- -0.01149 -0.00449 0.08313 0.10028 0.11545 Alpha virt. eigenvalues -- 0.12892 0.14262 0.16395 0.16953 0.17426 Alpha virt. eigenvalues -- 0.17826 0.19242 0.19565 0.21318 0.22138 Alpha virt. eigenvalues -- 0.25799 0.27502 0.31522 0.32527 0.33882 Alpha virt. eigenvalues -- 0.44619 0.46850 0.49152 0.50498 0.52966 Alpha virt. eigenvalues -- 0.54822 0.56416 0.57449 0.58958 0.59970 Alpha virt. eigenvalues -- 0.60960 0.63312 0.65247 0.66399 0.67429 Alpha virt. eigenvalues -- 0.69017 0.70644 0.74973 0.76292 0.78403 Alpha virt. eigenvalues -- 0.80605 0.84079 0.85617 0.86687 0.87049 Alpha virt. eigenvalues -- 0.88153 0.88443 0.89661 0.90351 0.90646 Alpha virt. eigenvalues -- 0.92033 0.93364 0.96503 0.96853 0.97767 Alpha virt. eigenvalues -- 0.99262 1.03070 1.05684 1.11318 1.13049 Alpha virt. eigenvalues -- 1.15064 1.24223 1.29724 1.33303 1.41499 Alpha virt. eigenvalues -- 1.44004 1.47605 1.50790 1.55735 1.60424 Alpha virt. eigenvalues -- 1.65933 1.68984 1.74278 1.81233 1.82769 Alpha virt. eigenvalues -- 1.84685 1.87251 1.89993 1.94884 1.97718 Alpha virt. eigenvalues -- 1.98807 2.04104 2.04796 2.09965 2.13788 Alpha virt. eigenvalues -- 2.16966 2.20200 2.20889 2.22879 2.26228 Alpha virt. eigenvalues -- 2.29209 2.29579 2.34769 2.37148 2.42908 Alpha virt. eigenvalues -- 2.44528 2.50921 2.54516 2.59952 2.64077 Alpha virt. eigenvalues -- 2.66182 2.75266 2.75541 2.85539 2.93676 Alpha virt. eigenvalues -- 3.18291 4.09418 4.17898 4.19631 4.25908 Alpha virt. eigenvalues -- 4.31239 4.45915 4.49392 4.62378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003631 0.504041 -0.031495 -0.022932 -0.011694 0.144190 2 C 0.504041 4.886175 0.565284 -0.045324 -0.029186 -0.012471 3 C -0.031495 0.565284 4.883803 0.522950 -0.045177 -0.018247 4 C -0.022932 -0.045324 0.522950 4.889938 0.567026 -0.037929 5 C -0.011694 -0.029186 -0.045177 0.567026 4.891762 0.497610 6 C 0.144190 -0.012471 -0.018247 -0.037929 0.497610 5.002776 7 H -0.006022 0.000345 0.000406 0.005359 -0.033871 0.353929 8 C -0.017344 -0.001709 0.001117 -0.013041 -0.049745 0.393006 9 H -0.007777 0.000329 -0.000177 0.000376 0.005507 -0.032768 10 H -0.005019 0.000051 0.001916 0.005331 -0.003655 -0.033398 11 H 0.002894 -0.000035 -0.000008 0.000660 -0.005214 -0.038621 12 H 0.001832 0.000139 0.003380 -0.045832 0.358529 -0.051293 13 H 0.000190 0.005159 -0.047131 0.357165 -0.045473 0.005860 14 H 0.005682 -0.044713 0.357101 -0.047900 0.006029 0.000148 15 H -0.063182 0.360960 -0.043526 0.003775 0.000016 0.001485 16 C 0.349122 -0.033089 0.003737 0.000425 0.000619 -0.001519 17 H -0.026958 0.003026 -0.000107 -0.000008 0.000065 -0.001607 18 H -0.031034 -0.005480 0.000100 0.000096 -0.000148 -0.001099 19 H -0.032984 -0.003369 -0.000120 -0.000027 -0.000013 0.001058 20 H 0.372520 -0.036694 -0.009572 0.002251 -0.001312 -0.035111 7 8 9 10 11 12 1 C -0.006022 -0.017344 -0.007777 -0.005019 0.002894 0.001832 2 C 0.000345 -0.001709 0.000329 0.000051 -0.000035 0.000139 3 C 0.000406 0.001117 -0.000177 0.001916 -0.000008 0.003380 4 C 0.005359 -0.013041 0.000376 0.005331 0.000660 -0.045832 5 C -0.033871 -0.049745 0.005507 -0.003655 -0.005214 0.358529 6 C 0.353929 0.393006 -0.032768 -0.033398 -0.038621 -0.051293 7 H 0.619275 -0.059398 -0.000559 0.005153 -0.002071 -0.006883 8 C -0.059398 5.113285 0.356528 0.371812 0.367510 0.004749 9 H -0.000559 0.356528 0.591790 -0.030336 -0.035746 -0.000178 10 H 0.005153 0.371812 -0.030336 0.549862 -0.029210 -0.000000 11 H -0.002071 0.367510 -0.035746 -0.029210 0.589882 0.000401 12 H -0.006883 0.004749 -0.000178 -0.000000 0.000401 0.610322 13 H -0.000246 0.000029 0.000001 -0.000208 0.000015 -0.005224 14 H 0.000005 -0.000017 -0.000000 -0.000003 0.000001 -0.000201 15 H -0.000015 -0.000026 -0.000011 -0.000022 0.000003 0.000034 16 C -0.000599 0.000544 0.000246 0.000146 -0.000065 -0.000005 17 H 0.000598 0.000088 0.000551 0.000009 -0.000021 -0.000002 18 H 0.000141 -0.000012 -0.000004 -0.000002 0.000001 -0.000011 19 H -0.000008 -0.000033 -0.000082 -0.000004 0.000003 0.000001 20 H 0.002154 -0.005179 0.007811 0.002108 0.000192 -0.000143 13 14 15 16 17 18 1 C 0.000190 0.005682 -0.063182 0.349122 -0.026958 -0.031034 2 C 0.005159 -0.044713 0.360960 -0.033089 0.003026 -0.005480 3 C -0.047131 0.357101 -0.043526 0.003737 -0.000107 0.000100 4 C 0.357165 -0.047900 0.003775 0.000425 -0.000008 0.000096 5 C -0.045473 0.006029 0.000016 0.000619 0.000065 -0.000148 6 C 0.005860 0.000148 0.001485 -0.001519 -0.001607 -0.001099 7 H -0.000246 0.000005 -0.000015 -0.000599 0.000598 0.000141 8 C 0.000029 -0.000017 -0.000026 0.000544 0.000088 -0.000012 9 H 0.000001 -0.000000 -0.000011 0.000246 0.000551 -0.000004 10 H -0.000208 -0.000003 -0.000022 0.000146 0.000009 -0.000002 11 H 0.000015 0.000001 0.000003 -0.000065 -0.000021 0.000001 12 H -0.005224 -0.000201 0.000034 -0.000005 -0.000002 -0.000011 13 H 0.616120 -0.008538 -0.000204 0.000006 -0.000000 -0.000001 14 H -0.008538 0.618551 -0.006567 -0.000196 0.000003 -0.000014 15 H -0.000204 -0.006567 0.619177 -0.006199 0.000022 0.002356 16 C 0.000006 -0.000196 -0.006199 5.115351 0.372588 0.375454 17 H -0.000000 0.000003 0.000022 0.372588 0.563740 -0.030318 18 H -0.000001 -0.000014 0.002356 0.375454 -0.030318 0.559306 19 H 0.000000 0.000009 0.002586 0.359111 -0.030708 -0.030643 20 H -0.000042 -0.000172 0.003777 -0.054138 -0.002897 0.004740 19 20 1 C -0.032984 0.372520 2 C -0.003369 -0.036694 3 C -0.000120 -0.009572 4 C -0.000027 0.002251 5 C -0.000013 -0.001312 6 C 0.001058 -0.035111 7 H -0.000008 0.002154 8 C -0.000033 -0.005179 9 H -0.000082 0.007811 10 H -0.000004 0.002108 11 H 0.000003 0.000192 12 H 0.000001 -0.000143 13 H 0.000000 -0.000042 14 H 0.000009 -0.000172 15 H 0.002586 0.003777 16 C 0.359111 -0.054138 17 H -0.030708 -0.002897 18 H -0.030643 0.004740 19 H 0.585106 -0.001758 20 H -0.001758 0.583734 Mulliken charges: 1 1 C -0.127660 2 C -0.113439 3 C -0.144234 4 C -0.142360 5 C -0.101675 6 C -0.136002 7 H 0.122305 8 C -0.462165 9 H 0.144500 10 H 0.165467 11 H 0.149429 12 H 0.130385 13 H 0.122522 14 H 0.120793 15 H 0.125558 16 C -0.481537 17 H 0.151937 18 H 0.156571 19 H 0.151874 20 H 0.167731 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040071 2 C 0.012118 3 C -0.023440 4 C -0.019838 5 C 0.028710 6 C -0.013697 8 C -0.002770 16 C -0.021155 APT charges: 1 1 C -0.406301 2 C -0.531975 3 C -0.558859 4 C -0.547123 5 C -0.498063 6 C -0.572055 7 H 0.440860 8 C -1.153063 9 H 0.398428 10 H 0.283599 11 H 0.549408 12 H 0.527922 13 H 0.585251 14 H 0.572523 15 H 0.501910 16 C -1.271653 17 H 0.418519 18 H 0.401848 19 H 0.528956 20 H 0.329866 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076435 2 C -0.030064 3 C 0.013665 4 C 0.038128 5 C 0.029859 6 C -0.131195 8 C 0.078372 16 C 0.077670 Electronic spatial extent (au): = 1048.3050 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3571 Y= 0.4019 Z= 0.2121 Tot= 0.5780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2369 YY= -47.3355 ZZ= -50.6941 XY= 0.4444 XZ= -0.9431 YZ= 0.2060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5186 YY= 1.4200 ZZ= -1.9386 XY= 0.4444 XZ= -0.9431 YZ= 0.2060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5247 YYY= -2.6379 ZZZ= 2.8286 XYY= -0.8029 XXY= -2.7462 XXZ= 2.9563 XZZ= -0.8609 YZZ= 3.3723 YYZ= -0.7906 XYZ= -0.6728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.7338 YYYY= -532.5886 ZZZZ= -178.5346 XXXY= 4.6345 XXXZ= -9.9921 YYYX= 3.5178 YYYZ= 6.8858 ZZZX= -1.7022 ZZZY= -0.7576 XXYY= -202.0188 XXZZ= -146.6773 YYZZ= -124.9513 XXYZ= -2.2621 YYXZ= 1.2684 ZZXY= -1.1840 N-N= 3.548207318212D+02 E-N=-1.430802857036D+03 KE= 3.087794113770D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.068 -4.551 165.329 -22.856 26.045 94.293 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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 0.010317787 -0.003271361 -0.002713276 2 6 0.000017847 -0.000001440 0.000024311 3 6 -0.000018511 -0.000003521 -0.000039192 4 6 -0.000039556 0.000035312 0.000037244 5 6 0.000001633 -0.000008587 -0.000035890 6 6 -0.010327631 0.003283691 0.002729792 7 1 0.000003440 0.000003361 -0.000001056 8 6 0.000021936 -0.000018379 0.000023686 9 1 -0.000011884 0.000008675 -0.000007894 10 1 0.000004147 -0.000013306 0.000002767 11 1 0.000002527 0.000004792 -0.000003162 12 1 0.000000101 0.000000644 0.000008024 13 1 0.000014062 -0.000010292 -0.000009230 14 1 0.000003674 -0.000000650 0.000005185 15 1 -0.000001407 0.000000227 -0.000004605 16 6 0.000021405 -0.000017847 0.000000828 17 1 -0.000002092 0.000003424 0.000000176 18 1 -0.000000679 0.000000438 -0.000002066 19 1 -0.000007604 0.000007066 0.000001067 20 1 0.000000805 -0.000002247 -0.000016707 ------------------------------------------------------------------- Cartesian Forces: Max 0.010327631 RMS 0.002038900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034157663 RMS 0.007566318 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15723 0.00087 0.00575 0.01311 0.01639 Eigenvalues --- 0.01713 0.02155 0.02231 0.02588 0.02785 Eigenvalues --- 0.03097 0.05042 0.05936 0.06033 0.06217 Eigenvalues --- 0.06286 0.10008 0.11148 0.11802 0.11956 Eigenvalues --- 0.12328 0.12424 0.12494 0.12699 0.12980 Eigenvalues --- 0.13693 0.14874 0.15281 0.16663 0.17161 Eigenvalues --- 0.18441 0.19993 0.27209 0.29153 0.30718 Eigenvalues --- 0.31678 0.32585 0.32761 0.33842 0.33916 Eigenvalues --- 0.34138 0.34211 0.34662 0.34681 0.34826 Eigenvalues --- 0.35263 0.35313 0.36970 0.38861 0.44568 Eigenvalues --- 0.45951 0.49271 0.62139 1.09206 Eigenvectors required to have negative eigenvalues: D24 D3 D4 D26 A7 1 -0.33128 0.32917 0.31293 -0.28028 0.23153 A17 A10 R10 R1 A4 1 0.22697 0.21634 -0.19118 -0.19054 0.15198 RFO step: Lambda0=6.042965841D-03 Lambda=-5.41236320D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03907154 RMS(Int)= 0.00089156 Iteration 2 RMS(Cart)= 0.00121214 RMS(Int)= 0.00011387 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00011387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67420 0.00273 0.00000 -0.02675 -0.02675 2.64744 R2 2.85888 -0.00001 0.00000 -0.00021 -0.00021 2.85867 R3 2.04168 0.00001 0.00000 -0.00623 -0.00623 2.03544 R4 2.62237 -0.00669 0.00000 0.01959 0.01959 2.64196 R5 2.06822 -0.00000 0.00000 0.00022 0.00022 2.06845 R6 2.67852 -0.01112 0.00000 -0.02043 -0.02043 2.65809 R7 2.05860 0.00000 0.00000 0.00012 0.00012 2.05872 R8 2.61778 -0.00592 0.00000 0.01909 0.01909 2.63687 R9 2.05916 0.00000 0.00000 0.00010 0.00010 2.05926 R10 2.67700 0.00255 0.00000 -0.02649 -0.02649 2.65050 R11 2.06581 -0.00000 0.00000 0.00037 0.00037 2.06618 R12 2.06691 -0.00000 0.00000 -0.00033 -0.00033 2.06658 R13 2.87352 -0.00002 0.00000 -0.00170 -0.00170 2.87182 R14 2.07290 0.00002 0.00000 0.00006 0.00006 2.07296 R15 2.06807 -0.00001 0.00000 -0.00023 -0.00023 2.06784 R16 2.07821 0.00000 0.00000 -0.00024 -0.00024 2.07797 R17 2.07005 -0.00000 0.00000 0.00031 0.00031 2.07036 R18 2.06926 -0.00000 0.00000 -0.00007 -0.00007 2.06919 R19 2.08047 0.00001 0.00000 -0.00029 -0.00029 2.08018 A1 2.08806 -0.00001 0.00000 0.01033 0.00989 2.09795 A2 2.02439 0.00002 0.00000 0.01859 0.01818 2.04257 A3 1.98209 -0.00001 0.00000 0.00250 0.00194 1.98403 A4 2.21026 -0.01863 0.00000 0.00609 0.00600 2.21625 A5 2.04458 0.00891 0.00000 0.00101 0.00092 2.04550 A6 2.01642 0.00922 0.00000 -0.01074 -0.01082 2.00560 A7 2.17671 -0.03416 0.00000 -0.00478 -0.00480 2.17192 A8 2.04044 0.01646 0.00000 -0.00150 -0.00152 2.03892 A9 2.01360 0.01662 0.00000 0.00340 0.00338 2.01699 A10 2.16421 -0.03406 0.00000 -0.00841 -0.00842 2.15578 A11 2.01279 0.01725 0.00000 0.00492 0.00490 2.01769 A12 2.05674 0.01552 0.00000 0.00089 0.00088 2.05762 A13 2.18050 -0.01633 0.00000 0.00492 0.00484 2.18534 A14 2.03365 0.00814 0.00000 -0.00831 -0.00839 2.02526 A15 2.06155 0.00769 0.00000 0.00061 0.00052 2.06207 A16 2.00694 0.00003 0.00000 0.00478 0.00452 2.01147 A17 2.07710 -0.00005 0.00000 0.01691 0.01669 2.09380 A18 1.95566 0.00001 0.00000 0.00280 0.00254 1.95820 A19 1.96106 0.00000 0.00000 0.00499 0.00498 1.96604 A20 1.94890 -0.00002 0.00000 0.00344 0.00342 1.95232 A21 1.90970 0.00001 0.00000 -0.00732 -0.00731 1.90239 A22 1.90056 0.00000 0.00000 0.00108 0.00106 1.90162 A23 1.86799 -0.00000 0.00000 -0.00241 -0.00240 1.86559 A24 1.87176 -0.00000 0.00000 -0.00026 -0.00026 1.87151 A25 1.93824 0.00000 0.00000 -0.00118 -0.00118 1.93706 A26 1.95120 0.00000 0.00000 0.00106 0.00106 1.95226 A27 1.94264 -0.00000 0.00000 0.00185 0.00184 1.94449 A28 1.88333 -0.00000 0.00000 -0.00099 -0.00099 1.88234 A29 1.86683 -0.00000 0.00000 -0.00196 -0.00196 1.86487 A30 1.87799 -0.00000 0.00000 0.00108 0.00107 1.87906 D1 2.67194 -0.00121 0.00000 0.04282 0.04261 2.71455 D2 -0.29605 0.00120 0.00000 0.07018 0.07004 -0.22601 D3 -1.13116 -0.00121 0.00000 0.09218 0.09232 -1.03883 D4 2.18403 0.00120 0.00000 0.11955 0.11975 2.30379 D5 -2.89312 0.00000 0.00000 0.04821 0.04818 -2.84494 D6 -0.78859 0.00000 0.00000 0.04686 0.04683 -0.74177 D7 1.31217 0.00000 0.00000 0.05024 0.05021 1.36238 D8 0.89500 -0.00001 0.00000 -0.00567 -0.00564 0.88937 D9 2.99953 -0.00001 0.00000 -0.00702 -0.00699 2.99255 D10 -1.18289 -0.00001 0.00000 -0.00364 -0.00360 -1.18649 D11 -0.50164 0.00326 0.00000 -0.03199 -0.03202 -0.53367 D12 2.99908 0.00262 0.00000 -0.02319 -0.02323 2.97585 D13 2.46878 0.00090 0.00000 -0.05799 -0.05794 2.41083 D14 -0.31368 0.00027 0.00000 -0.04918 -0.04915 -0.36283 D15 0.06673 -0.00198 0.00000 0.00204 0.00204 0.06877 D16 -2.73390 -0.00159 0.00000 0.01030 0.01031 -2.72359 D17 2.85409 -0.00118 0.00000 -0.00751 -0.00752 2.84657 D18 0.05346 -0.00080 0.00000 0.00075 0.00075 0.05421 D19 0.56897 -0.00494 0.00000 0.04597 0.04600 0.61496 D20 -2.43855 -0.00125 0.00000 0.07084 0.07080 -2.36775 D21 -2.92149 -0.00534 0.00000 0.03817 0.03821 -2.88328 D22 0.35417 -0.00166 0.00000 0.06304 0.06302 0.41719 D23 -2.70617 0.00187 0.00000 -0.04135 -0.04128 -2.74745 D24 1.18485 0.00188 0.00000 -0.07409 -0.07411 1.11074 D25 0.29939 -0.00187 0.00000 -0.06720 -0.06718 0.23221 D26 -2.09277 -0.00186 0.00000 -0.09994 -0.10001 -2.19278 D27 -2.90010 0.00001 0.00000 0.02439 0.02441 -2.87569 D28 -0.75867 0.00000 0.00000 0.03203 0.03207 -0.72660 D29 1.31077 -0.00000 0.00000 0.02912 0.02914 1.33992 D30 0.97057 0.00001 0.00000 -0.00802 -0.00805 0.96252 D31 3.11200 0.00001 0.00000 -0.00037 -0.00039 3.11161 D32 -1.10174 0.00000 0.00000 -0.00329 -0.00332 -1.10506 Item Value Threshold Converged? Maximum Force 0.034158 0.000450 NO RMS Force 0.007566 0.000300 NO Maximum Displacement 0.133943 0.001800 NO RMS Displacement 0.038964 0.001200 NO Predicted change in Energy= 2.975368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006601 -0.012356 0.003848 2 6 0 0.006178 -0.016579 1.404750 3 6 0 1.130175 0.012137 2.235644 4 6 0 2.379506 -0.542169 1.903315 5 6 0 2.661606 -1.118789 0.664366 6 6 0 2.153305 -0.679233 -0.566759 7 1 0 2.145822 -1.429026 -1.362801 8 6 0 2.509551 0.704386 -1.084623 9 1 0 1.855304 1.030646 -1.902451 10 1 0 2.485995 1.455618 -0.289333 11 1 0 3.534035 0.684467 -1.483603 12 1 0 3.205357 -2.067052 0.688935 13 1 0 3.015325 -0.809891 2.746838 14 1 0 0.951290 0.164120 3.299486 15 1 0 -0.937355 -0.239100 1.913008 16 6 0 -1.187860 -0.584635 -0.748157 17 1 0 -0.928519 -0.782828 -1.793996 18 1 0 -1.537124 -1.523170 -0.305303 19 1 0 -2.036398 0.116523 -0.757201 20 1 0 0.452266 0.829279 -0.487333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400966 0.000000 3 C 2.504750 1.398063 0.000000 4 C 3.095510 2.481431 1.406601 0.000000 5 C 2.963074 2.968894 2.468439 1.395373 0.000000 6 C 2.331419 2.989333 3.062393 2.484193 1.402586 7 H 2.916781 3.772588 4.007156 3.392438 2.114636 8 C 2.833639 3.603282 3.661429 3.240151 2.531018 9 H 2.861559 3.931097 4.322847 4.151191 3.443653 10 H 2.907566 3.344664 3.208956 2.968198 2.750991 11 H 3.903099 4.613006 4.479216 3.782696 2.937114 12 H 3.873989 3.866727 3.319897 2.117077 1.093376 13 H 4.158376 3.389028 2.119160 1.089712 2.134765 14 H 3.436557 2.125068 1.089430 2.118476 3.393360 15 H 2.136025 1.094575 2.107580 3.330692 3.909664 16 C 1.512741 2.526543 3.825244 4.445020 4.135085 17 H 2.162360 3.419469 4.594365 4.966996 4.364105 18 H 2.172702 2.752431 3.990998 4.602211 4.328177 19 H 2.171608 2.977224 4.358349 5.197348 5.061432 20 H 1.077111 2.120011 2.922650 3.363082 3.162683 6 7 8 9 10 6 C 0.000000 7 H 1.093585 0.000000 8 C 1.519703 2.182001 0.000000 9 H 2.190107 2.534879 1.096963 0.000000 10 H 2.178357 3.096647 1.094252 1.783402 0.000000 11 H 2.146322 2.531518 1.099613 1.764486 1.766166 12 H 2.147003 2.395686 3.363112 4.258364 3.726083 13 H 3.426379 4.245998 4.150775 5.133139 3.825056 14 H 4.135690 5.069708 4.684066 5.350538 4.111315 15 H 3.986871 4.653259 4.664452 4.895807 4.409274 16 C 3.347422 3.493454 3.930093 3.633507 4.227335 17 H 3.318807 3.170974 3.812524 3.324172 4.351270 18 H 3.794714 3.832918 4.684541 4.536676 5.005889 19 H 4.268853 4.499604 4.595481 4.158433 4.739633 20 H 2.274962 2.955422 2.145874 2.002904 2.137185 11 12 13 14 15 11 H 0.000000 12 H 3.521195 0.000000 13 H 4.516502 2.418993 0.000000 14 H 5.460703 4.107788 2.348267 0.000000 15 H 5.690630 4.690609 4.079798 2.377369 0.000000 16 C 4.944470 4.854189 5.471060 4.638966 2.695171 17 H 4.707832 4.990301 6.014467 5.511256 3.746677 18 H 5.654972 4.876007 5.527127 4.694002 2.632387 19 H 5.646233 5.859633 6.217430 5.038378 2.909361 20 H 3.242040 4.165555 4.440271 3.877042 2.972224 16 17 18 19 20 16 C 0.000000 17 H 1.095589 0.000000 18 H 1.094968 1.770512 0.000000 19 H 1.100782 1.763851 1.772591 0.000000 20 H 2.181099 2.492554 3.086232 2.602748 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243259 -0.002144 -0.210831 2 6 0 0.775072 -1.315735 -0.344943 3 6 0 -0.556365 -1.726426 -0.459783 4 6 0 -1.648541 -1.055854 0.119882 5 6 0 -1.532527 0.148539 0.814896 6 6 0 -0.635776 1.180288 0.500923 7 1 0 -0.396513 1.857425 1.325645 8 6 0 -0.754189 1.911250 -0.826168 9 1 0 0.141879 2.496129 -1.067637 10 1 0 -0.963827 1.224790 -1.652130 11 1 0 -1.593047 2.620055 -0.770848 12 1 0 -2.088318 0.216210 1.754038 13 1 0 -2.533459 -1.665543 0.300633 14 1 0 -0.728145 -2.771433 -0.715343 15 1 0 1.493177 -2.123107 -0.170101 16 6 0 2.583622 0.265593 0.437343 17 1 0 2.671865 1.315760 0.736807 18 1 0 2.735820 -0.351587 1.328904 19 1 0 3.413479 0.060786 -0.256279 20 1 0 0.999753 0.687451 -1.001610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4455133 1.8979805 1.2828760 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0828998792 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557167/Gau-22052.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000265 -0.001176 0.002202 Ang= -0.29 deg. 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.975102727 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000738603 0.000063270 -0.000841573 2 6 -0.000448014 -0.000559768 0.000696120 3 6 -0.000143176 0.000107390 0.000065270 4 6 0.000158305 -0.000051941 -0.000048412 5 6 0.000431730 -0.000944781 0.000444317 6 6 -0.001033311 0.000870908 -0.000278606 7 1 0.000125072 0.000032550 -0.000017072 8 6 0.000483482 0.000003027 -0.000079350 9 1 0.000016007 -0.000014545 0.000003178 10 1 0.000038400 -0.000027470 0.000015808 11 1 -0.000003764 0.000043476 -0.000056915 12 1 -0.000272370 -0.000130455 0.000030651 13 1 0.000215337 0.000323947 -0.000060229 14 1 0.000026537 0.000305488 -0.000034309 15 1 0.000043917 -0.000169330 -0.000038864 16 6 -0.000041192 -0.000011458 -0.000000141 17 1 0.000030286 -0.000115192 0.000002681 18 1 -0.000075885 0.000039962 0.000069317 19 1 0.000070764 0.000044344 -0.000073307 20 1 -0.000360729 0.000190577 0.000201440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033311 RMS 0.000326348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202345 RMS 0.000352538 Search for a saddle point. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.15364 0.00083 0.00577 0.01312 0.01642 Eigenvalues --- 0.01728 0.02168 0.02262 0.02593 0.02785 Eigenvalues --- 0.03078 0.04854 0.05935 0.06031 0.06212 Eigenvalues --- 0.06286 0.10001 0.11146 0.11802 0.11955 Eigenvalues --- 0.12326 0.12424 0.12494 0.12693 0.12985 Eigenvalues --- 0.13693 0.14872 0.15281 0.16663 0.17161 Eigenvalues --- 0.18455 0.19992 0.27195 0.29142 0.30717 Eigenvalues --- 0.31657 0.32585 0.32760 0.33841 0.33916 Eigenvalues --- 0.34138 0.34211 0.34662 0.34681 0.34825 Eigenvalues --- 0.35263 0.35313 0.36970 0.38834 0.44568 Eigenvalues --- 0.45936 0.49271 0.62138 1.09125 Eigenvectors required to have negative eigenvalues: D24 D3 D4 D26 A7 1 0.33392 -0.33187 -0.31128 0.27704 -0.23134 A17 A10 R10 R1 A4 1 -0.22514 -0.21598 0.18989 0.18959 -0.15158 RFO step: Lambda0=2.530489021D-05 Lambda=-1.73217811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04276186 RMS(Int)= 0.00212544 Iteration 2 RMS(Cart)= 0.00220581 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64744 0.00064 0.00000 0.00031 0.00031 2.64775 R2 2.85867 0.00003 0.00000 0.00034 0.00034 2.85901 R3 2.03544 -0.00010 0.00000 0.00038 0.00038 2.03583 R4 2.64196 0.00003 0.00000 0.00220 0.00220 2.64415 R5 2.06845 -0.00002 0.00000 -0.00043 -0.00043 2.06801 R6 2.65809 0.00011 0.00000 -0.00021 -0.00021 2.65788 R7 2.05872 0.00000 0.00000 0.00006 0.00006 2.05879 R8 2.63687 -0.00003 0.00000 0.00212 0.00212 2.63899 R9 2.05926 -0.00000 0.00000 0.00004 0.00004 2.05929 R10 2.65050 0.00078 0.00000 0.00081 0.00081 2.65131 R11 2.06618 -0.00002 0.00000 -0.00036 -0.00036 2.06582 R12 2.06658 -0.00001 0.00000 0.00019 0.00019 2.06676 R13 2.87182 0.00017 0.00000 0.00085 0.00085 2.87268 R14 2.07296 -0.00002 0.00000 0.00002 0.00002 2.07298 R15 2.06784 -0.00001 0.00000 -0.00003 -0.00003 2.06780 R16 2.07797 0.00002 0.00000 -0.00020 -0.00020 2.07777 R17 2.07036 0.00003 0.00000 0.00058 0.00058 2.07094 R18 2.06919 0.00002 0.00000 -0.00006 -0.00006 2.06913 R19 2.08018 -0.00003 0.00000 -0.00046 -0.00046 2.07972 A1 2.09795 0.00003 0.00000 0.00144 0.00144 2.09939 A2 2.04257 -0.00007 0.00000 -0.00176 -0.00176 2.04081 A3 1.98403 -0.00001 0.00000 -0.00195 -0.00195 1.98208 A4 2.21625 -0.00067 0.00000 -0.00357 -0.00357 2.21268 A5 2.04550 0.00035 0.00000 0.00212 0.00212 2.04762 A6 2.00560 0.00031 0.00000 0.00174 0.00174 2.00734 A7 2.17192 -0.00117 0.00000 -0.00181 -0.00181 2.17011 A8 2.03892 0.00049 0.00000 0.00132 0.00132 2.04024 A9 2.01699 0.00056 0.00000 0.00111 0.00111 2.01810 A10 2.15578 -0.00120 0.00000 -0.00254 -0.00254 2.15324 A11 2.01769 0.00044 0.00000 0.00133 0.00133 2.01902 A12 2.05762 0.00068 0.00000 0.00282 0.00282 2.06044 A13 2.18534 -0.00096 0.00000 -0.00622 -0.00622 2.17912 A14 2.02526 0.00041 0.00000 0.00237 0.00237 2.02763 A15 2.06207 0.00055 0.00000 0.00328 0.00328 2.06534 A16 2.01147 0.00023 0.00000 0.00022 0.00022 2.01168 A17 2.09380 -0.00046 0.00000 -0.00228 -0.00228 2.09152 A18 1.95820 -0.00003 0.00000 -0.00071 -0.00072 1.95748 A19 1.96604 -0.00002 0.00000 0.00007 0.00007 1.96611 A20 1.95232 -0.00003 0.00000 -0.00077 -0.00077 1.95155 A21 1.90239 0.00008 0.00000 0.00017 0.00017 1.90256 A22 1.90162 0.00003 0.00000 0.00004 0.00004 1.90166 A23 1.86559 -0.00005 0.00000 -0.00014 -0.00014 1.86545 A24 1.87151 -0.00002 0.00000 0.00069 0.00069 1.87220 A25 1.93706 0.00002 0.00000 -0.00097 -0.00097 1.93609 A26 1.95226 0.00001 0.00000 0.00019 0.00019 1.95245 A27 1.94449 -0.00004 0.00000 0.00059 0.00059 1.94507 A28 1.88234 -0.00001 0.00000 -0.00109 -0.00109 1.88125 A29 1.86487 0.00001 0.00000 -0.00232 -0.00233 1.86255 A30 1.87906 0.00001 0.00000 0.00357 0.00356 1.88263 D1 2.71455 -0.00009 0.00000 0.01319 0.01319 2.72774 D2 -0.22601 -0.00003 0.00000 0.01115 0.01115 -0.21486 D3 -1.03883 -0.00020 0.00000 0.00857 0.00857 -1.03026 D4 2.30379 -0.00013 0.00000 0.00654 0.00654 2.31032 D5 -2.84494 0.00004 0.00000 0.11704 0.11704 -2.72790 D6 -0.74177 0.00005 0.00000 0.11511 0.11511 -0.62666 D7 1.36238 0.00004 0.00000 0.12022 0.12022 1.48260 D8 0.88937 0.00016 0.00000 0.12150 0.12150 1.01087 D9 2.99255 0.00017 0.00000 0.11957 0.11957 3.11212 D10 -1.18649 0.00016 0.00000 0.12468 0.12468 -1.06181 D11 -0.53367 -0.00033 0.00000 -0.01619 -0.01619 -0.54985 D12 2.97585 -0.00010 0.00000 -0.01849 -0.01849 2.95736 D13 2.41083 -0.00039 0.00000 -0.01413 -0.01413 2.39670 D14 -0.36283 -0.00016 0.00000 -0.01644 -0.01644 -0.37927 D15 0.06877 0.00025 0.00000 0.00022 0.00022 0.06898 D16 -2.72359 0.00036 0.00000 -0.00564 -0.00564 -2.72923 D17 2.84657 0.00002 0.00000 0.00255 0.00255 2.84912 D18 0.05421 0.00013 0.00000 -0.00331 -0.00331 0.05090 D19 0.61496 0.00072 0.00000 0.01314 0.01314 0.62810 D20 -2.36775 0.00066 0.00000 0.01703 0.01703 -2.35072 D21 -2.88328 0.00055 0.00000 0.01882 0.01882 -2.86446 D22 0.41719 0.00049 0.00000 0.02271 0.02271 0.43990 D23 -2.74745 0.00003 0.00000 -0.00726 -0.00726 -2.75471 D24 1.11074 0.00039 0.00000 -0.00314 -0.00314 1.10760 D25 0.23221 0.00008 0.00000 -0.01133 -0.01133 0.22088 D26 -2.19278 0.00044 0.00000 -0.00721 -0.00721 -2.19999 D27 -2.87569 -0.00010 0.00000 0.00251 0.00251 -2.87318 D28 -0.72660 -0.00010 0.00000 0.00202 0.00203 -0.72457 D29 1.33992 -0.00009 0.00000 0.00253 0.00253 1.34244 D30 0.96252 0.00014 0.00000 0.00613 0.00613 0.96865 D31 3.11161 0.00014 0.00000 0.00565 0.00565 3.11726 D32 -1.10506 0.00015 0.00000 0.00615 0.00615 -1.09891 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.191986 0.001800 NO RMS Displacement 0.042731 0.001200 NO Predicted change in Energy=-8.168141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008794 -0.017443 0.007796 2 6 0 0.005713 -0.033711 1.408757 3 6 0 1.133954 0.006532 2.235366 4 6 0 2.384657 -0.541251 1.897900 5 6 0 2.660091 -1.120525 0.657426 6 6 0 2.146932 -0.671641 -0.568796 7 1 0 2.135597 -1.415584 -1.370396 8 6 0 2.508382 0.714331 -1.078016 9 1 0 1.850692 1.051332 -1.888713 10 1 0 2.494195 1.458680 -0.276086 11 1 0 3.529880 0.691515 -1.484142 12 1 0 3.194377 -2.074019 0.678458 13 1 0 3.030277 -0.797074 2.737688 14 1 0 0.960112 0.164130 3.299260 15 1 0 -0.932643 -0.274033 1.918000 16 6 0 -1.188233 -0.586725 -0.749683 17 1 0 -0.895895 -0.884422 -1.763045 18 1 0 -1.607378 -1.466465 -0.250422 19 1 0 -1.993342 0.155779 -0.857741 20 1 0 0.443283 0.832942 -0.474983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401131 0.000000 3 C 2.503701 1.399225 0.000000 4 C 3.094427 2.481176 1.406487 0.000000 5 C 2.960027 2.965028 2.467640 1.396496 0.000000 6 C 2.325422 2.983705 3.057674 2.481553 1.403014 7 H 2.907340 3.764263 4.003402 3.392381 2.115234 8 C 2.837368 3.606516 3.656300 3.232317 2.530112 9 H 2.862991 3.931232 4.314319 4.142449 3.443097 10 H 2.919672 3.355365 3.204119 2.956001 2.747956 11 H 3.905216 4.616771 4.477097 3.777493 2.937061 12 H 3.865177 3.855356 3.316322 2.119448 1.093185 13 H 4.158856 3.390689 2.119941 1.089731 2.137556 14 H 3.435910 2.126974 1.089462 2.119127 3.394047 15 H 2.137338 1.094346 2.109564 3.328106 3.900428 16 C 1.512921 2.527884 3.828188 4.447168 4.132130 17 H 2.162055 3.405428 4.571803 4.927709 4.308070 18 H 2.172973 2.721713 3.982935 4.626841 4.376660 19 H 2.172001 3.028059 4.401087 5.219797 5.057581 20 H 1.077313 2.119205 2.916500 3.359749 3.164273 6 7 8 9 10 6 C 0.000000 7 H 1.093683 0.000000 8 C 1.520154 2.181970 0.000000 9 H 2.190566 2.536829 1.096976 0.000000 10 H 2.178196 3.096369 1.094234 1.783422 0.000000 11 H 2.146764 2.529196 1.099508 1.764319 1.766518 12 H 2.149289 2.398407 3.366108 4.261887 3.725771 13 H 3.424743 4.249630 4.137186 5.119728 3.802452 14 H 4.131454 5.067835 4.675511 5.338101 4.100289 15 H 3.978194 4.640127 4.668364 4.898430 4.422615 16 C 3.341146 3.481398 3.932621 3.635339 4.238897 17 H 3.275715 3.102620 3.822876 3.362541 4.381083 18 H 3.850708 3.907274 4.730778 4.580562 5.037860 19 H 4.232019 4.447486 4.541588 4.079402 4.708913 20 H 2.274861 2.953229 2.154612 2.006771 2.153450 11 12 13 14 15 11 H 0.000000 12 H 3.526695 0.000000 13 H 4.504369 2.428568 0.000000 14 H 5.455527 4.107292 2.350502 0.000000 15 H 5.693941 4.669979 4.080465 2.383775 0.000000 16 C 4.943067 4.843438 5.477392 4.644686 2.698080 17 H 4.706257 4.909827 5.973195 5.492828 3.731491 18 H 5.707045 4.928366 5.557403 4.674514 2.564999 19 H 5.584387 5.851865 6.250743 5.099374 3.002426 20 H 3.250460 4.165257 4.435171 3.867729 2.974043 16 17 18 19 20 16 C 0.000000 17 H 1.095896 0.000000 18 H 1.094937 1.770031 0.000000 19 H 1.100541 1.762380 1.774678 0.000000 20 H 2.180082 2.530186 3.089160 2.557771 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242849 -0.006750 -0.211781 2 6 0 0.771304 -1.320042 -0.338577 3 6 0 -0.563038 -1.722812 -0.461617 4 6 0 -1.652096 -1.048470 0.119264 5 6 0 -1.526098 0.151463 0.822460 6 6 0 -0.626539 1.178867 0.500461 7 1 0 -0.378228 1.856381 1.322324 8 6 0 -0.756936 1.910129 -0.825857 9 1 0 0.139898 2.488825 -1.079147 10 1 0 -0.981232 1.223972 -1.648189 11 1 0 -1.590080 2.624632 -0.760471 12 1 0 -2.068527 0.214643 1.769473 13 1 0 -2.544398 -1.650601 0.288815 14 1 0 -0.741003 -2.764314 -0.727193 15 1 0 1.483733 -2.129646 -0.152624 16 6 0 2.585877 0.263046 0.430417 17 1 0 2.630878 1.282369 0.830346 18 1 0 2.790402 -0.428771 1.254095 19 1 0 3.405728 0.172378 -0.298154 20 1 0 1.000886 0.677540 -1.007899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4493235 1.8976822 1.2842490 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.1486389981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557167/Gau-22052.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000988 -0.001468 0.000776 Ang= -0.22 deg. 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.975187039 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000256346 0.000136445 0.000207778 2 6 -0.000068136 -0.000170397 -0.000234774 3 6 0.000175069 0.000010069 -0.000034813 4 6 -0.000036682 0.000228180 0.000090145 5 6 -0.000172704 -0.000032571 -0.000285767 6 6 0.000328953 -0.000114278 0.000207132 7 1 -0.000009460 -0.000005655 0.000011785 8 6 -0.000068211 -0.000007317 0.000005886 9 1 -0.000006332 0.000005960 0.000012386 10 1 -0.000012832 -0.000005825 0.000003002 11 1 0.000001756 -0.000005686 0.000010510 12 1 -0.000015295 -0.000020772 -0.000012818 13 1 -0.000018628 -0.000053983 -0.000000115 14 1 0.000004095 -0.000003277 -0.000001406 15 1 -0.000008053 -0.000005550 -0.000040196 16 6 0.000119142 0.000087874 -0.000010385 17 1 -0.000010581 -0.000089482 -0.000010554 18 1 -0.000012791 -0.000013169 0.000040805 19 1 0.000015579 -0.000006361 0.000024048 20 1 0.000051456 0.000065797 0.000017351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328953 RMS 0.000103145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344448 RMS 0.000086826 Search for a saddle point. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.15456 0.00083 0.00578 0.01312 0.01653 Eigenvalues --- 0.01732 0.02167 0.02262 0.02593 0.02785 Eigenvalues --- 0.03078 0.04843 0.05935 0.06032 0.06213 Eigenvalues --- 0.06286 0.10002 0.11147 0.11802 0.11954 Eigenvalues --- 0.12326 0.12424 0.12494 0.12694 0.12985 Eigenvalues --- 0.13693 0.14873 0.15281 0.16663 0.17162 Eigenvalues --- 0.18456 0.19993 0.27198 0.29143 0.30718 Eigenvalues --- 0.31659 0.32585 0.32760 0.33841 0.33916 Eigenvalues --- 0.34138 0.34211 0.34662 0.34681 0.34825 Eigenvalues --- 0.35263 0.35313 0.36970 0.38834 0.44567 Eigenvalues --- 0.45936 0.49271 0.62138 1.09135 Eigenvectors required to have negative eigenvalues: D24 D3 D4 D26 A7 1 0.33393 -0.33180 -0.31127 0.27747 -0.23125 A17 A10 R10 R1 A4 1 -0.22527 -0.21565 0.19040 0.18996 -0.15128 RFO step: Lambda0=1.227422217D-06 Lambda=-5.83604700D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00978872 RMS(Int)= 0.00011365 Iteration 2 RMS(Cart)= 0.00011768 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64775 -0.00027 0.00000 0.00007 0.00007 2.64782 R2 2.85901 -0.00010 0.00000 -0.00030 -0.00030 2.85871 R3 2.03583 0.00007 0.00000 0.00039 0.00039 2.03622 R4 2.64415 0.00014 0.00000 -0.00016 -0.00016 2.64399 R5 2.06801 -0.00001 0.00000 -0.00010 -0.00010 2.06792 R6 2.65788 -0.00001 0.00000 0.00020 0.00020 2.65807 R7 2.05879 -0.00000 0.00000 -0.00000 -0.00000 2.05878 R8 2.63899 0.00013 0.00000 -0.00012 -0.00012 2.63887 R9 2.05929 0.00000 0.00000 -0.00000 -0.00000 2.05929 R10 2.65131 -0.00034 0.00000 -0.00026 -0.00026 2.65106 R11 2.06582 0.00001 0.00000 -0.00002 -0.00002 2.06580 R12 2.06676 -0.00000 0.00000 0.00002 0.00002 2.06678 R13 2.87268 -0.00004 0.00000 0.00009 0.00009 2.87277 R14 2.07298 -0.00000 0.00000 -0.00004 -0.00004 2.07295 R15 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 R16 2.07777 -0.00000 0.00000 -0.00002 -0.00002 2.07775 R17 2.07094 0.00003 0.00000 0.00019 0.00019 2.07114 R18 2.06913 0.00003 0.00000 0.00014 0.00014 2.06927 R19 2.07972 -0.00002 0.00000 -0.00014 -0.00014 2.07958 A1 2.09939 -0.00006 0.00000 -0.00074 -0.00074 2.09865 A2 2.04081 -0.00001 0.00000 -0.00040 -0.00040 2.04041 A3 1.98208 0.00009 0.00000 0.00038 0.00038 1.98247 A4 2.21268 0.00012 0.00000 -0.00035 -0.00035 2.21232 A5 2.04762 -0.00008 0.00000 -0.00008 -0.00008 2.04753 A6 2.00734 -0.00002 0.00000 0.00065 0.00065 2.00799 A7 2.17011 0.00028 0.00000 -0.00051 -0.00051 2.16960 A8 2.04024 -0.00012 0.00000 0.00012 0.00012 2.04036 A9 2.01810 -0.00017 0.00000 -0.00002 -0.00002 2.01808 A10 2.15324 0.00026 0.00000 -0.00094 -0.00094 2.15230 A11 2.01902 -0.00011 0.00000 0.00009 0.00009 2.01911 A12 2.06044 -0.00015 0.00000 -0.00007 -0.00007 2.06037 A13 2.17912 0.00011 0.00000 -0.00088 -0.00088 2.17824 A14 2.02763 -0.00003 0.00000 0.00062 0.00062 2.02825 A15 2.06534 -0.00007 0.00000 0.00039 0.00039 2.06573 A16 2.01168 -0.00004 0.00000 0.00005 0.00005 2.01173 A17 2.09152 0.00005 0.00000 -0.00048 -0.00048 2.09103 A18 1.95748 0.00002 0.00000 0.00011 0.00011 1.95759 A19 1.96611 0.00001 0.00000 -0.00013 -0.00013 1.96598 A20 1.95155 -0.00002 0.00000 -0.00032 -0.00032 1.95124 A21 1.90256 -0.00000 0.00000 0.00029 0.00029 1.90285 A22 1.90166 -0.00000 0.00000 -0.00012 -0.00012 1.90154 A23 1.86545 0.00001 0.00000 0.00027 0.00027 1.86572 A24 1.87220 0.00001 0.00000 0.00004 0.00004 1.87224 A25 1.93609 0.00008 0.00000 0.00059 0.00059 1.93669 A26 1.95245 -0.00005 0.00000 -0.00077 -0.00077 1.95168 A27 1.94507 -0.00002 0.00000 0.00031 0.00031 1.94538 A28 1.88125 -0.00003 0.00000 -0.00068 -0.00068 1.88057 A29 1.86255 0.00002 0.00000 0.00005 0.00005 1.86259 A30 1.88263 0.00001 0.00000 0.00051 0.00051 1.88314 D1 2.72774 -0.00001 0.00000 -0.00084 -0.00084 2.72690 D2 -0.21486 -0.00007 0.00000 -0.00227 -0.00227 -0.21712 D3 -1.03026 0.00004 0.00000 -0.00200 -0.00200 -1.03226 D4 2.31032 -0.00002 0.00000 -0.00342 -0.00342 2.30691 D5 -2.72790 0.00007 0.00000 0.02793 0.02793 -2.69998 D6 -0.62666 0.00004 0.00000 0.02695 0.02695 -0.59971 D7 1.48260 0.00000 0.00000 0.02728 0.02728 1.50988 D8 1.01087 0.00004 0.00000 0.02928 0.02928 1.04015 D9 3.11212 0.00002 0.00000 0.02831 0.02831 3.14042 D10 -1.06181 -0.00002 0.00000 0.02864 0.02864 -1.03318 D11 -0.54985 -0.00012 0.00000 -0.00146 -0.00146 -0.55131 D12 2.95736 -0.00009 0.00000 -0.00016 -0.00016 2.95720 D13 2.39670 -0.00007 0.00000 -0.00013 -0.00013 2.39657 D14 -0.37927 -0.00004 0.00000 0.00117 0.00117 -0.37811 D15 0.06898 -0.00005 0.00000 -0.00044 -0.00044 0.06855 D16 -2.72923 0.00001 0.00000 0.00259 0.00259 -2.72664 D17 2.84912 -0.00008 0.00000 -0.00169 -0.00169 2.84742 D18 0.05090 -0.00001 0.00000 0.00133 0.00133 0.05223 D19 0.62810 0.00005 0.00000 0.00113 0.00113 0.62923 D20 -2.35072 0.00002 0.00000 0.00017 0.00017 -2.35054 D21 -2.86446 -0.00001 0.00000 -0.00193 -0.00193 -2.86640 D22 0.43990 -0.00004 0.00000 -0.00289 -0.00289 0.43701 D23 -2.75471 -0.00004 0.00000 -0.00007 -0.00007 -2.75479 D24 1.10760 -0.00010 0.00000 0.00032 0.00032 1.10791 D25 0.22088 0.00000 0.00000 0.00092 0.00092 0.22180 D26 -2.19999 -0.00006 0.00000 0.00131 0.00131 -2.19868 D27 -2.87318 0.00003 0.00000 -0.00150 -0.00150 -2.87468 D28 -0.72457 0.00001 0.00000 -0.00199 -0.00199 -0.72656 D29 1.34244 0.00001 0.00000 -0.00195 -0.00195 1.34049 D30 0.96865 -0.00001 0.00000 -0.00111 -0.00111 0.96754 D31 3.11726 -0.00002 0.00000 -0.00160 -0.00160 3.11566 D32 -1.09891 -0.00003 0.00000 -0.00156 -0.00156 -1.10048 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.048159 0.001800 NO RMS Displacement 0.009789 0.001200 NO Predicted change in Energy=-2.318371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007797 -0.016791 0.007984 2 6 0 0.006606 -0.035176 1.408956 3 6 0 1.134937 0.005440 2.235279 4 6 0 2.385709 -0.541765 1.896703 5 6 0 2.659140 -1.120524 0.655619 6 6 0 2.144335 -0.669620 -0.569016 7 1 0 2.130935 -1.412471 -1.371611 8 6 0 2.506987 0.716653 -1.076704 9 1 0 1.849334 1.055130 -1.886789 10 1 0 2.493175 1.459904 -0.273751 11 1 0 3.528487 0.693754 -1.482790 12 1 0 3.193424 -2.074044 0.674740 13 1 0 3.031040 -0.800110 2.735940 14 1 0 0.961288 0.161328 3.299455 15 1 0 -0.931782 -0.276277 1.917662 16 6 0 -1.186228 -0.587797 -0.749446 17 1 0 -0.888043 -0.909907 -1.753709 18 1 0 -1.619457 -1.452727 -0.236360 19 1 0 -1.981830 0.161135 -0.880399 20 1 0 0.441598 0.836213 -0.473134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401167 0.000000 3 C 2.503433 1.399138 0.000000 4 C 3.093821 2.480859 1.406591 0.000000 5 C 2.958076 2.963349 2.467046 1.396430 0.000000 6 C 2.321807 2.980735 3.055922 2.480802 1.402879 7 H 2.902650 3.760488 4.001517 3.391889 2.115158 8 C 2.835247 3.604949 3.654801 3.231017 2.529686 9 H 2.861488 3.930185 4.313195 4.141567 3.442832 10 H 2.918024 3.354071 3.202422 2.954504 2.747705 11 H 3.902894 4.614886 4.475141 3.775370 2.936011 12 H 3.863247 3.853813 3.316158 2.119782 1.093172 13 H 4.158108 3.390164 2.120090 1.089730 2.137454 14 H 3.435787 2.126973 1.089461 2.119205 3.393482 15 H 2.137277 1.094295 2.109874 3.328163 3.898747 16 C 1.512762 2.527241 3.827312 4.445555 4.128542 17 H 2.162418 3.401177 4.565340 4.917163 4.293219 18 H 2.172340 2.713042 3.977679 4.628300 4.383192 19 H 2.172024 3.038678 4.409753 5.223195 5.053771 20 H 1.077519 2.119151 2.916574 3.360732 3.165501 6 7 8 9 10 6 C 0.000000 7 H 1.093693 0.000000 8 C 1.520203 2.182099 0.000000 9 H 2.190505 2.536486 1.096955 0.000000 10 H 2.178014 3.096297 1.094233 1.783330 0.000000 11 H 2.147009 2.530157 1.099496 1.764472 1.766531 12 H 2.149402 2.398774 3.365523 4.261425 3.725423 13 H 3.424326 4.249370 4.136599 5.119371 3.801999 14 H 4.129788 5.065943 4.674220 5.337100 4.098875 15 H 3.975020 4.635783 4.666612 4.897050 4.421193 16 C 3.336450 3.474298 3.930461 3.634198 4.237615 17 H 3.264437 3.084282 3.824953 3.372286 4.386219 18 H 3.858762 3.918654 4.737080 4.587567 5.039699 19 H 4.220468 4.430842 4.527319 4.060772 4.698989 20 H 2.275091 2.952575 2.155092 2.007004 2.153535 11 12 13 14 15 11 H 0.000000 12 H 3.525324 0.000000 13 H 4.502972 2.428543 0.000000 14 H 5.453792 4.107122 2.350699 0.000000 15 H 5.691926 4.668420 4.080188 2.384231 0.000000 16 C 4.940516 4.839276 5.475248 4.643987 2.697269 17 H 4.706470 4.889883 5.960555 5.486532 3.725905 18 H 5.715093 4.937607 5.557661 4.665555 2.548872 19 H 5.568676 5.847884 6.255459 5.112056 3.020443 20 H 3.250935 4.166505 4.436318 3.867554 2.973166 16 17 18 19 20 16 C 0.000000 17 H 1.095998 0.000000 18 H 1.095011 1.769737 0.000000 19 H 1.100468 1.762434 1.775007 0.000000 20 H 2.180361 2.541014 3.089217 2.548451 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241796 -0.008282 -0.212968 2 6 0 0.768283 -1.320993 -0.338840 3 6 0 -0.566686 -1.721331 -0.462033 4 6 0 -1.654164 -1.044881 0.119605 5 6 0 -1.523967 0.154078 0.823568 6 6 0 -0.621943 1.178663 0.500071 7 1 0 -0.369945 1.855295 1.321551 8 6 0 -0.753500 1.910514 -0.825864 9 1 0 0.143882 2.487739 -1.080481 10 1 0 -0.979910 1.224620 -1.647834 11 1 0 -1.585576 2.626129 -0.759255 12 1 0 -2.065239 0.218841 1.771120 13 1 0 -2.546903 -1.645702 0.291492 14 1 0 -0.746639 -2.762655 -0.726964 15 1 0 1.479785 -2.131427 -0.153248 16 6 0 2.584493 0.258968 0.430608 17 1 0 2.621894 1.268789 0.854959 18 1 0 2.797615 -0.450201 1.237272 19 1 0 3.402610 0.193128 -0.302455 20 1 0 1.002547 0.675024 -1.011029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4505761 1.8995073 1.2857336 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.2460071946 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557167/Gau-22052.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 -0.000194 0.000846 Ang= -0.10 deg. 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.975189040 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000027636 0.000028368 -0.000013387 2 6 0.000017724 0.000043147 0.000019303 3 6 -0.000016852 -0.000017385 0.000008317 4 6 -0.000023484 -0.000084690 -0.000018543 5 6 0.000061193 0.000042855 0.000021841 6 6 -0.000005708 -0.000009196 -0.000024712 7 1 0.000002482 0.000000277 -0.000002196 8 6 -0.000004507 0.000003046 0.000001583 9 1 0.000002989 -0.000001779 0.000000008 10 1 0.000003392 0.000000956 -0.000000732 11 1 0.000001023 -0.000001879 0.000001954 12 1 -0.000006881 -0.000002449 0.000006062 13 1 0.000003988 0.000026069 0.000004653 14 1 0.000001858 0.000006953 -0.000000983 15 1 0.000003042 -0.000000378 -0.000001066 16 6 -0.000009749 0.000026070 -0.000027917 17 1 -0.000008091 -0.000014385 0.000003564 18 1 -0.000003685 -0.000010460 -0.000000830 19 1 0.000002343 -0.000014177 0.000005427 20 1 0.000006558 -0.000020964 0.000017656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084690 RMS 0.000019894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112535 RMS 0.000025407 Search for a saddle point. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15427 0.00077 0.00578 0.01312 0.01651 Eigenvalues --- 0.01731 0.02168 0.02265 0.02594 0.02785 Eigenvalues --- 0.03079 0.04858 0.05935 0.06031 0.06213 Eigenvalues --- 0.06286 0.10002 0.11147 0.11803 0.11955 Eigenvalues --- 0.12326 0.12424 0.12494 0.12694 0.12985 Eigenvalues --- 0.13693 0.14873 0.15281 0.16663 0.17162 Eigenvalues --- 0.18456 0.19993 0.27198 0.29145 0.30719 Eigenvalues --- 0.31662 0.32585 0.32761 0.33841 0.33916 Eigenvalues --- 0.34138 0.34211 0.34662 0.34681 0.34825 Eigenvalues --- 0.35263 0.35313 0.36970 0.38835 0.44568 Eigenvalues --- 0.45937 0.49271 0.62138 1.09134 Eigenvectors required to have negative eigenvalues: D24 D3 D4 D26 A7 1 -0.33389 0.33167 0.31100 -0.27732 0.23128 A17 A10 R10 R1 A4 1 0.22530 0.21576 -0.19014 -0.18975 0.15133 RFO step: Lambda0=5.251918615D-08 Lambda=-2.16957076D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040342 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64782 0.00001 0.00000 0.00012 0.00012 2.64795 R2 2.85871 0.00003 0.00000 0.00007 0.00007 2.85878 R3 2.03622 -0.00002 0.00000 -0.00007 -0.00007 2.03615 R4 2.64399 0.00001 0.00000 -0.00008 -0.00008 2.64391 R5 2.06792 -0.00000 0.00000 0.00001 0.00001 2.06792 R6 2.65807 0.00004 0.00000 0.00004 0.00004 2.65811 R7 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 R8 2.63887 -0.00001 0.00000 -0.00012 -0.00012 2.63875 R9 2.05929 -0.00000 0.00000 -0.00000 -0.00000 2.05929 R10 2.65106 0.00002 0.00000 0.00016 0.00016 2.65122 R11 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R12 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R13 2.87277 0.00000 0.00000 0.00001 0.00001 2.87278 R14 2.07295 -0.00000 0.00000 -0.00001 -0.00001 2.07294 R15 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R16 2.07775 -0.00000 0.00000 0.00000 0.00000 2.07775 R17 2.07114 -0.00000 0.00000 -0.00001 -0.00001 2.07113 R18 2.06927 0.00001 0.00000 0.00004 0.00004 2.06931 R19 2.07958 -0.00001 0.00000 -0.00004 -0.00004 2.07955 A1 2.09865 -0.00000 0.00000 -0.00007 -0.00007 2.09858 A2 2.04041 -0.00001 0.00000 -0.00002 -0.00002 2.04039 A3 1.98247 0.00002 0.00000 0.00017 0.00017 1.98264 A4 2.21232 0.00007 0.00000 0.00012 0.00012 2.21244 A5 2.04753 -0.00003 0.00000 -0.00010 -0.00010 2.04743 A6 2.00799 -0.00003 0.00000 -0.00005 -0.00005 2.00793 A7 2.16960 0.00011 0.00000 0.00012 0.00012 2.16973 A8 2.04036 -0.00005 0.00000 -0.00001 -0.00001 2.04036 A9 2.01808 -0.00005 0.00000 -0.00000 -0.00000 2.01808 A10 2.15230 0.00011 0.00000 0.00022 0.00022 2.15252 A11 2.01911 -0.00006 0.00000 -0.00005 -0.00005 2.01906 A12 2.06037 -0.00004 0.00000 0.00018 0.00018 2.06055 A13 2.17824 0.00003 0.00000 -0.00006 -0.00006 2.17817 A14 2.02825 -0.00002 0.00000 -0.00001 -0.00001 2.02824 A15 2.06573 -0.00001 0.00000 0.00001 0.00001 2.06575 A16 2.01173 0.00000 0.00000 0.00000 0.00000 2.01174 A17 2.09103 -0.00000 0.00000 -0.00014 -0.00014 2.09089 A18 1.95759 -0.00000 0.00000 -0.00003 -0.00003 1.95756 A19 1.96598 0.00000 0.00000 -0.00001 -0.00001 1.96597 A20 1.95124 0.00000 0.00000 0.00004 0.00004 1.95128 A21 1.90285 -0.00000 0.00000 -0.00002 -0.00002 1.90283 A22 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A23 1.86572 0.00000 0.00000 -0.00001 -0.00001 1.86572 A24 1.87224 -0.00000 0.00000 -0.00003 -0.00003 1.87221 A25 1.93669 0.00002 0.00000 0.00011 0.00011 1.93679 A26 1.95168 -0.00000 0.00000 -0.00008 -0.00008 1.95159 A27 1.94538 0.00001 0.00000 0.00009 0.00009 1.94547 A28 1.88057 -0.00001 0.00000 -0.00014 -0.00014 1.88044 A29 1.86259 -0.00000 0.00000 0.00009 0.00009 1.86269 A30 1.88314 -0.00001 0.00000 -0.00007 -0.00007 1.88307 D1 2.72690 -0.00001 0.00000 -0.00071 -0.00071 2.72619 D2 -0.21712 -0.00000 0.00000 -0.00047 -0.00047 -0.21760 D3 -1.03226 0.00001 0.00000 -0.00052 -0.00052 -1.03278 D4 2.30691 0.00001 0.00000 -0.00028 -0.00028 2.30662 D5 -2.69998 0.00001 0.00000 -0.00007 -0.00007 -2.70005 D6 -0.59971 0.00000 0.00000 -0.00023 -0.00023 -0.59994 D7 1.50988 -0.00000 0.00000 -0.00032 -0.00032 1.50956 D8 1.04015 0.00001 0.00000 -0.00020 -0.00020 1.03996 D9 3.14042 -0.00000 0.00000 -0.00036 -0.00036 3.14007 D10 -1.03318 -0.00001 0.00000 -0.00044 -0.00044 -1.03362 D11 -0.55131 0.00001 0.00000 0.00051 0.00051 -0.55080 D12 2.95720 -0.00000 0.00000 0.00015 0.00015 2.95736 D13 2.39657 0.00001 0.00000 0.00028 0.00028 2.39684 D14 -0.37811 -0.00000 0.00000 -0.00008 -0.00008 -0.37819 D15 0.06855 0.00002 0.00000 0.00042 0.00042 0.06897 D16 -2.72664 -0.00002 0.00000 -0.00078 -0.00078 -2.72742 D17 2.84742 0.00003 0.00000 0.00077 0.00077 2.84819 D18 0.05223 -0.00000 0.00000 -0.00043 -0.00043 0.05181 D19 0.62923 -0.00001 0.00000 -0.00097 -0.00097 0.62826 D20 -2.35054 -0.00001 0.00000 -0.00057 -0.00057 -2.35111 D21 -2.86640 0.00002 0.00000 0.00021 0.00021 -2.86619 D22 0.43701 0.00002 0.00000 0.00061 0.00061 0.43762 D23 -2.75479 -0.00000 0.00000 0.00033 0.00033 -2.75446 D24 1.10791 0.00000 0.00000 0.00057 0.00057 1.10848 D25 0.22180 -0.00000 0.00000 -0.00008 -0.00008 0.22172 D26 -2.19868 0.00000 0.00000 0.00016 0.00016 -2.19852 D27 -2.87468 -0.00000 0.00000 -0.00036 -0.00036 -2.87504 D28 -0.72656 0.00000 0.00000 -0.00031 -0.00031 -0.72687 D29 1.34049 -0.00000 0.00000 -0.00033 -0.00033 1.34016 D30 0.96754 -0.00000 0.00000 -0.00013 -0.00013 0.96740 D31 3.11566 0.00000 0.00000 -0.00009 -0.00009 3.11557 D32 -1.10048 0.00000 0.00000 -0.00011 -0.00011 -1.10058 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-8.221885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007872 -0.016712 0.007781 2 6 0 0.006620 -0.034751 1.408823 3 6 0 1.134910 0.005272 2.235160 4 6 0 2.385555 -0.542338 1.896675 5 6 0 2.659366 -1.120630 0.655530 6 6 0 2.144377 -0.669579 -0.569072 7 1 0 2.131078 -1.412289 -1.371802 8 6 0 2.507109 0.716770 -1.076513 9 1 0 1.849641 1.055308 -1.886719 10 1 0 2.493129 1.459950 -0.273496 11 1 0 3.528703 0.693929 -1.482369 12 1 0 3.193769 -2.074086 0.674485 13 1 0 3.030948 -0.800302 2.735979 14 1 0 0.961308 0.161400 3.299307 15 1 0 -0.931896 -0.275296 1.917560 16 6 0 -1.186427 -0.587949 -0.749356 17 1 0 -0.888495 -0.910301 -1.753610 18 1 0 -1.619385 -1.452888 -0.236015 19 1 0 -1.982222 0.160770 -0.880178 20 1 0 0.441642 0.836071 -0.473541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401232 0.000000 3 C 2.503527 1.399097 0.000000 4 C 3.093977 2.480922 1.406613 0.000000 5 C 2.958441 2.963721 2.467154 1.396365 0.000000 6 C 2.321889 2.980785 3.055841 2.480779 1.402965 7 H 2.902756 3.760692 4.001500 3.391830 2.115237 8 C 2.835281 3.604736 3.654632 3.231095 2.529663 9 H 2.861592 3.930082 4.313154 4.141708 3.442875 10 H 2.917988 3.353663 3.202218 2.954720 2.747748 11 H 3.902937 4.614654 4.474875 3.775325 2.935810 12 H 3.863649 3.854356 3.316374 2.119720 1.093172 13 H 4.158305 3.390276 2.120077 1.089729 2.137510 14 H 3.435865 2.126930 1.089460 2.119222 3.393605 15 H 2.137274 1.094298 2.109805 3.328247 3.899291 16 C 1.512799 2.527276 3.827251 4.445516 4.128871 17 H 2.162522 3.401294 4.565383 4.917253 4.293660 18 H 2.172328 2.713023 3.977320 4.627851 4.383258 19 H 2.172103 3.038626 4.409765 5.223289 5.054179 20 H 1.077484 2.119166 2.916831 3.361061 3.165719 6 7 8 9 10 6 C 0.000000 7 H 1.093695 0.000000 8 C 1.520209 2.182084 0.000000 9 H 2.190502 2.536411 1.096953 0.000000 10 H 2.178047 3.096307 1.094234 1.783340 0.000000 11 H 2.147003 2.530165 1.099498 1.764467 1.766515 12 H 2.149488 2.398869 3.365468 4.261402 3.725450 13 H 3.424392 4.249489 4.136546 5.119385 3.801964 14 H 4.129713 5.065976 4.673942 5.336953 4.098491 15 H 3.975205 4.636212 4.666414 4.896937 4.420702 16 C 3.336678 3.474595 3.930843 3.634775 4.237861 17 H 3.264872 3.084735 3.825695 3.373236 4.386822 18 H 3.858808 3.918881 4.737278 4.588028 5.039722 19 H 4.220792 4.431191 4.527889 4.061588 4.699437 20 H 2.274954 2.952320 2.154985 2.006888 2.153566 11 12 13 14 15 11 H 0.000000 12 H 3.525068 0.000000 13 H 4.502770 2.428744 0.000000 14 H 5.453396 4.107429 2.350664 0.000000 15 H 5.691736 4.669260 4.080389 2.384145 0.000000 16 C 4.940948 4.839632 5.475299 4.643916 2.697216 17 H 4.707309 4.890288 5.960750 5.486554 3.725936 18 H 5.715332 4.937747 5.557356 4.665232 2.548969 19 H 5.569308 5.848286 6.255568 5.111992 3.020046 20 H 3.250828 4.166675 4.436579 3.867766 2.973063 16 17 18 19 20 16 C 0.000000 17 H 1.095993 0.000000 18 H 1.095030 1.769660 0.000000 19 H 1.100448 1.762475 1.774961 0.000000 20 H 2.180484 2.541192 3.089268 2.548824 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241936 -0.007806 -0.212993 2 6 0 0.768673 -1.320638 -0.339272 3 6 0 -0.566172 -1.721402 -0.461956 4 6 0 -1.653777 -1.045414 0.120036 5 6 0 -1.524249 0.153789 0.823576 6 6 0 -0.622306 1.178537 0.500001 7 1 0 -0.370571 1.855389 1.321385 8 6 0 -0.754136 1.910190 -0.826023 9 1 0 0.142977 2.487832 -1.080627 10 1 0 -0.980192 1.224135 -1.647958 11 1 0 -1.586563 2.625409 -0.759520 12 1 0 -2.065643 0.218592 1.771056 13 1 0 -2.546438 -1.646474 0.291476 14 1 0 -0.745869 -2.762699 -0.727157 15 1 0 1.480503 -2.130910 -0.154219 16 6 0 2.584545 0.259436 0.430858 17 1 0 2.621892 1.269141 0.855476 18 1 0 2.797468 -0.449849 1.237499 19 1 0 3.402849 0.193618 -0.301966 20 1 0 1.002500 0.675666 -1.010807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4506105 1.8992555 1.2856987 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.2396931312 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557167/Gau-22052.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000009 -0.000134 Ang= 0.02 deg. 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) = -311.975189129 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001134 -0.000007192 -0.000001859 2 6 0.000005015 0.000004194 0.000000238 3 6 -0.000000493 0.000005479 -0.000000343 4 6 0.000004841 0.000007241 0.000002001 5 6 -0.000002987 0.000006253 -0.000001208 6 6 -0.000004635 -0.000004112 0.000002661 7 1 0.000001483 -0.000000103 -0.000000031 8 6 0.000003533 0.000000452 0.000000206 9 1 0.000001007 -0.000000297 -0.000000139 10 1 0.000000361 -0.000000500 0.000000184 11 1 0.000000442 -0.000000409 0.000000414 12 1 0.000000956 0.000000158 0.000000769 13 1 -0.000003803 -0.000009919 -0.000000178 14 1 -0.000001517 -0.000003604 0.000000333 15 1 0.000000012 0.000000484 -0.000000241 16 6 -0.000002412 0.000002143 -0.000000622 17 1 0.000000454 0.000000586 -0.000000038 18 1 -0.000000033 0.000000262 -0.000000965 19 1 -0.000000032 0.000000119 -0.000001108 20 1 -0.000001060 -0.000001237 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009919 RMS 0.000002792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010970 RMS 0.000002629 Search for a saddle point. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.15306 0.00063 0.00544 0.01285 0.01683 Eigenvalues --- 0.01732 0.02167 0.02473 0.02619 0.02813 Eigenvalues --- 0.03063 0.04661 0.05928 0.06034 0.06211 Eigenvalues --- 0.06286 0.10012 0.11148 0.11809 0.11972 Eigenvalues --- 0.12324 0.12424 0.12498 0.12696 0.12991 Eigenvalues --- 0.13698 0.14872 0.15281 0.16661 0.17161 Eigenvalues --- 0.18485 0.20008 0.27196 0.29141 0.30713 Eigenvalues --- 0.31657 0.32586 0.32760 0.33841 0.33916 Eigenvalues --- 0.34138 0.34211 0.34662 0.34681 0.34824 Eigenvalues --- 0.35263 0.35313 0.36975 0.38864 0.44566 Eigenvalues --- 0.45937 0.49270 0.62133 1.09064 Eigenvectors required to have negative eigenvalues: D24 D3 D4 D26 A7 1 -0.33428 0.33233 0.30986 -0.27660 0.23155 A17 A10 R1 R10 A4 1 0.22639 0.21615 -0.19012 -0.18987 0.14908 RFO step: Lambda0=8.727310541D-12 Lambda=-1.01276681D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027438 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64794 R2 2.85878 0.00000 0.00000 0.00001 0.00001 2.85878 R3 2.03615 -0.00000 0.00000 -0.00001 -0.00001 2.03614 R4 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R5 2.06792 -0.00000 0.00000 0.00000 0.00000 2.06793 R6 2.65811 -0.00000 0.00000 -0.00000 -0.00000 2.65811 R7 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 R8 2.63875 -0.00000 0.00000 -0.00000 -0.00000 2.63874 R9 2.05929 -0.00000 0.00000 -0.00000 -0.00000 2.05929 R10 2.65122 -0.00000 0.00000 -0.00003 -0.00003 2.65120 R11 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R12 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 R13 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R14 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 R15 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 R16 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 R17 2.07113 -0.00000 0.00000 -0.00000 -0.00000 2.07112 R18 2.06931 -0.00000 0.00000 -0.00000 -0.00000 2.06931 R19 2.07955 -0.00000 0.00000 0.00000 0.00000 2.07955 A1 2.09858 -0.00000 0.00000 -0.00001 -0.00001 2.09856 A2 2.04039 0.00000 0.00000 0.00005 0.00005 2.04044 A3 1.98264 -0.00000 0.00000 -0.00001 -0.00001 1.98262 A4 2.21244 0.00001 0.00000 0.00010 0.00010 2.21254 A5 2.04743 -0.00001 0.00000 -0.00005 -0.00005 2.04739 A6 2.00793 -0.00001 0.00000 -0.00006 -0.00006 2.00787 A7 2.16973 0.00000 0.00000 0.00001 0.00001 2.16973 A8 2.04036 -0.00000 0.00000 -0.00004 -0.00004 2.04032 A9 2.01808 0.00000 0.00000 -0.00001 -0.00001 2.01807 A10 2.15252 -0.00000 0.00000 -0.00001 -0.00001 2.15251 A11 2.01906 0.00000 0.00000 0.00001 0.00001 2.01907 A12 2.06055 -0.00000 0.00000 -0.00005 -0.00005 2.06050 A13 2.17817 0.00000 0.00000 0.00004 0.00004 2.17821 A14 2.02824 -0.00000 0.00000 -0.00002 -0.00002 2.02822 A15 2.06575 -0.00000 0.00000 -0.00002 -0.00002 2.06573 A16 2.01174 0.00000 0.00000 0.00000 0.00000 2.01174 A17 2.09089 -0.00000 0.00000 0.00000 0.00000 2.09089 A18 1.95756 0.00000 0.00000 0.00001 0.00001 1.95757 A19 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A20 1.95128 -0.00000 0.00000 0.00001 0.00001 1.95128 A21 1.90283 0.00000 0.00000 -0.00000 -0.00000 1.90283 A22 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A23 1.86572 -0.00000 0.00000 -0.00000 -0.00000 1.86572 A24 1.87221 0.00000 0.00000 0.00000 0.00000 1.87221 A25 1.93679 -0.00000 0.00000 -0.00001 -0.00001 1.93678 A26 1.95159 0.00000 0.00000 0.00001 0.00001 1.95160 A27 1.94547 0.00000 0.00000 0.00000 0.00000 1.94547 A28 1.88044 -0.00000 0.00000 0.00000 0.00000 1.88044 A29 1.86269 -0.00000 0.00000 0.00001 0.00001 1.86270 A30 1.88307 -0.00000 0.00000 -0.00001 -0.00001 1.88305 D1 2.72619 -0.00000 0.00000 -0.00017 -0.00017 2.72602 D2 -0.21760 0.00000 0.00000 -0.00006 -0.00006 -0.21766 D3 -1.03278 -0.00000 0.00000 -0.00012 -0.00012 -1.03290 D4 2.30662 0.00000 0.00000 -0.00001 -0.00001 2.30661 D5 -2.70005 -0.00000 0.00000 -0.00058 -0.00058 -2.70064 D6 -0.59994 -0.00000 0.00000 -0.00058 -0.00058 -0.60052 D7 1.50956 -0.00000 0.00000 -0.00059 -0.00059 1.50897 D8 1.03996 0.00000 0.00000 -0.00065 -0.00065 1.03931 D9 3.14007 -0.00000 0.00000 -0.00065 -0.00065 3.13942 D10 -1.03362 0.00000 0.00000 -0.00066 -0.00066 -1.03428 D11 -0.55080 0.00000 0.00000 0.00011 0.00011 -0.55069 D12 2.95736 0.00001 0.00000 0.00024 0.00024 2.95760 D13 2.39684 0.00000 0.00000 0.00000 0.00000 2.39685 D14 -0.37819 0.00000 0.00000 0.00014 0.00014 -0.37806 D15 0.06897 0.00001 0.00000 0.00012 0.00012 0.06909 D16 -2.72742 0.00001 0.00000 0.00030 0.00030 -2.72712 D17 2.84819 0.00000 0.00000 -0.00002 -0.00002 2.84818 D18 0.05181 0.00000 0.00000 0.00016 0.00016 0.05197 D19 0.62826 0.00000 0.00000 -0.00008 -0.00008 0.62819 D20 -2.35111 0.00000 0.00000 -0.00007 -0.00007 -2.35118 D21 -2.86619 -0.00000 0.00000 -0.00025 -0.00025 -2.86644 D22 0.43762 -0.00000 0.00000 -0.00024 -0.00024 0.43738 D23 -2.75446 -0.00000 0.00000 -0.00010 -0.00010 -2.75456 D24 1.10848 0.00000 0.00000 -0.00011 -0.00011 1.10837 D25 0.22172 -0.00000 0.00000 -0.00011 -0.00011 0.22161 D26 -2.19852 0.00000 0.00000 -0.00013 -0.00013 -2.19865 D27 -2.87504 -0.00000 0.00000 -0.00010 -0.00010 -2.87514 D28 -0.72687 -0.00000 0.00000 -0.00010 -0.00010 -0.72697 D29 1.34016 -0.00000 0.00000 -0.00009 -0.00009 1.34006 D30 0.96740 0.00000 0.00000 -0.00011 -0.00011 0.96729 D31 3.11557 0.00000 0.00000 -0.00011 -0.00011 3.11546 D32 -1.10058 0.00000 0.00000 -0.00011 -0.00011 -1.10069 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-5.059471D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0775 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3991 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4066 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0895 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,6) 1.403 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0932 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R13 R(6,8) 1.5202 -DE/DX = 0.0 ! ! R14 R(8,9) 1.097 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0995 -DE/DX = 0.0 ! ! R17 R(16,17) 1.096 -DE/DX = 0.0 ! ! R18 R(16,18) 1.095 -DE/DX = 0.0 ! ! R19 R(16,19) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.2395 -DE/DX = 0.0 ! ! A2 A(2,1,20) 116.9057 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.5967 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7635 -DE/DX = 0.0 ! ! A5 A(1,2,15) 117.3093 -DE/DX = 0.0 ! ! A6 A(3,2,15) 115.0461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.3162 -DE/DX = 0.0 ! ! A8 A(2,3,14) 116.9038 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.6274 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.3303 -DE/DX = 0.0 ! ! A11 A(3,4,13) 115.6836 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.0609 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.8001 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.2098 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.3585 -DE/DX = 0.0 ! ! A16 A(5,6,7) 115.264 -DE/DX = 0.0 ! ! A17 A(5,6,8) 119.7993 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.1601 -DE/DX = 0.0 ! ! A19 A(6,8,9) 112.642 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.7998 -DE/DX = 0.0 ! ! A21 A(6,8,11) 109.0243 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.9514 -DE/DX = 0.0 ! ! A23 A(9,8,11) 106.8978 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.2697 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.97 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.8181 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.467 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.741 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.724 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.8917 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 156.1992 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -12.4673 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.1737 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 132.1599 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -154.7015 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -34.374 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 86.4914 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 59.5851 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 179.9126 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -59.222 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5583 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 169.444 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 137.329 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -21.6688 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 3.9514 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -156.2698 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 163.1895 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 2.9683 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 35.9969 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -134.7089 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -164.2204 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 25.0739 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -157.819 -DE/DX = 0.0 ! ! D24 D(4,5,6,8) 63.5114 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 12.7036 -DE/DX = 0.0 ! ! D26 D(12,5,6,8) -125.966 -DE/DX = 0.0 ! ! D27 D(5,6,8,9) -164.7277 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -41.6467 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 76.7854 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 55.4281 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 178.509 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -63.0589 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007872 -0.016712 0.007781 2 6 0 0.006620 -0.034751 1.408823 3 6 0 1.134910 0.005272 2.235160 4 6 0 2.385555 -0.542338 1.896675 5 6 0 2.659366 -1.120630 0.655530 6 6 0 2.144377 -0.669579 -0.569072 7 1 0 2.131078 -1.412289 -1.371802 8 6 0 2.507109 0.716770 -1.076513 9 1 0 1.849641 1.055308 -1.886719 10 1 0 2.493129 1.459950 -0.273496 11 1 0 3.528703 0.693929 -1.482369 12 1 0 3.193769 -2.074086 0.674485 13 1 0 3.030948 -0.800302 2.735979 14 1 0 0.961308 0.161400 3.299307 15 1 0 -0.931896 -0.275296 1.917560 16 6 0 -1.186427 -0.587949 -0.749356 17 1 0 -0.888495 -0.910301 -1.753610 18 1 0 -1.619385 -1.452888 -0.236015 19 1 0 -1.982222 0.160770 -0.880178 20 1 0 0.441642 0.836071 -0.473541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401232 0.000000 3 C 2.503527 1.399097 0.000000 4 C 3.093977 2.480922 1.406613 0.000000 5 C 2.958441 2.963721 2.467154 1.396365 0.000000 6 C 2.321889 2.980785 3.055841 2.480779 1.402965 7 H 2.902756 3.760692 4.001500 3.391830 2.115237 8 C 2.835281 3.604736 3.654632 3.231095 2.529663 9 H 2.861592 3.930082 4.313154 4.141708 3.442875 10 H 2.917988 3.353663 3.202218 2.954720 2.747748 11 H 3.902937 4.614654 4.474875 3.775325 2.935810 12 H 3.863649 3.854356 3.316374 2.119720 1.093172 13 H 4.158305 3.390276 2.120077 1.089729 2.137510 14 H 3.435865 2.126930 1.089460 2.119222 3.393605 15 H 2.137274 1.094298 2.109805 3.328247 3.899291 16 C 1.512799 2.527276 3.827251 4.445516 4.128871 17 H 2.162522 3.401294 4.565383 4.917253 4.293660 18 H 2.172328 2.713023 3.977320 4.627851 4.383258 19 H 2.172103 3.038626 4.409765 5.223289 5.054179 20 H 1.077484 2.119166 2.916831 3.361061 3.165719 6 7 8 9 10 6 C 0.000000 7 H 1.093695 0.000000 8 C 1.520209 2.182084 0.000000 9 H 2.190502 2.536411 1.096953 0.000000 10 H 2.178047 3.096307 1.094234 1.783340 0.000000 11 H 2.147003 2.530165 1.099498 1.764467 1.766515 12 H 2.149488 2.398869 3.365468 4.261402 3.725450 13 H 3.424392 4.249489 4.136546 5.119385 3.801964 14 H 4.129713 5.065976 4.673942 5.336953 4.098491 15 H 3.975205 4.636212 4.666414 4.896937 4.420702 16 C 3.336678 3.474595 3.930843 3.634775 4.237861 17 H 3.264872 3.084735 3.825695 3.373236 4.386822 18 H 3.858808 3.918881 4.737278 4.588028 5.039722 19 H 4.220792 4.431191 4.527889 4.061588 4.699437 20 H 2.274954 2.952320 2.154985 2.006888 2.153566 11 12 13 14 15 11 H 0.000000 12 H 3.525068 0.000000 13 H 4.502770 2.428744 0.000000 14 H 5.453396 4.107429 2.350664 0.000000 15 H 5.691736 4.669260 4.080389 2.384145 0.000000 16 C 4.940948 4.839632 5.475299 4.643916 2.697216 17 H 4.707309 4.890288 5.960750 5.486554 3.725936 18 H 5.715332 4.937747 5.557356 4.665232 2.548969 19 H 5.569308 5.848286 6.255568 5.111992 3.020046 20 H 3.250828 4.166675 4.436579 3.867766 2.973063 16 17 18 19 20 16 C 0.000000 17 H 1.095993 0.000000 18 H 1.095030 1.769660 0.000000 19 H 1.100448 1.762475 1.774961 0.000000 20 H 2.180484 2.541192 3.089268 2.548824 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241936 -0.007806 -0.212993 2 6 0 0.768673 -1.320638 -0.339272 3 6 0 -0.566172 -1.721402 -0.461956 4 6 0 -1.653777 -1.045414 0.120036 5 6 0 -1.524249 0.153789 0.823576 6 6 0 -0.622306 1.178537 0.500001 7 1 0 -0.370571 1.855389 1.321385 8 6 0 -0.754136 1.910190 -0.826023 9 1 0 0.142977 2.487832 -1.080627 10 1 0 -0.980192 1.224135 -1.647958 11 1 0 -1.586563 2.625409 -0.759520 12 1 0 -2.065643 0.218592 1.771056 13 1 0 -2.546438 -1.646474 0.291476 14 1 0 -0.745869 -2.762699 -0.727157 15 1 0 1.480503 -2.130910 -0.154219 16 6 0 2.584545 0.259436 0.430858 17 1 0 2.621892 1.269141 0.855476 18 1 0 2.797468 -0.449849 1.237499 19 1 0 3.402849 0.193618 -0.301966 20 1 0 1.002500 0.675666 -1.010807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4506105 1.8992555 1.2856987 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19607 -10.19056 -10.18258 -10.18110 -10.17993 Alpha occ. eigenvalues -- -10.17764 -10.17719 -10.17693 -0.81985 -0.77076 Alpha occ. eigenvalues -- -0.75016 -0.69660 -0.64936 -0.59703 -0.55311 Alpha occ. eigenvalues -- -0.49484 -0.48101 -0.44622 -0.43571 -0.41082 Alpha occ. eigenvalues -- -0.40325 -0.39996 -0.38617 -0.36260 -0.35042 Alpha occ. eigenvalues -- -0.33806 -0.33792 -0.30880 -0.21326 -0.20883 Alpha virt. eigenvalues -- -0.00930 -0.00496 0.08288 0.10084 0.11502 Alpha virt. eigenvalues -- 0.12901 0.14242 0.16233 0.16562 0.17469 Alpha virt. eigenvalues -- 0.17700 0.19197 0.19912 0.21303 0.22751 Alpha virt. eigenvalues -- 0.25749 0.27896 0.31972 0.33464 0.33726 Alpha virt. eigenvalues -- 0.44080 0.47472 0.49183 0.50544 0.53004 Alpha virt. eigenvalues -- 0.55165 0.56617 0.57662 0.59168 0.59684 Alpha virt. eigenvalues -- 0.60890 0.63652 0.65214 0.67012 0.67729 Alpha virt. eigenvalues -- 0.68741 0.71022 0.74771 0.75868 0.78275 Alpha virt. eigenvalues -- 0.80956 0.83919 0.85620 0.86736 0.86940 Alpha virt. eigenvalues -- 0.87603 0.88052 0.89783 0.90374 0.90748 Alpha virt. eigenvalues -- 0.91706 0.93067 0.96362 0.96898 0.97061 Alpha virt. eigenvalues -- 0.97907 1.03929 1.06358 1.11460 1.13919 Alpha virt. eigenvalues -- 1.15278 1.23663 1.30249 1.34297 1.40964 Alpha virt. eigenvalues -- 1.43708 1.48061 1.50685 1.55583 1.60071 Alpha virt. eigenvalues -- 1.65831 1.68292 1.74492 1.81755 1.82564 Alpha virt. eigenvalues -- 1.84172 1.87887 1.90234 1.95576 1.98080 Alpha virt. eigenvalues -- 1.98628 2.04270 2.05550 2.09660 2.14288 Alpha virt. eigenvalues -- 2.15767 2.19964 2.21250 2.23243 2.26971 Alpha virt. eigenvalues -- 2.29724 2.30934 2.35103 2.36918 2.43079 Alpha virt. eigenvalues -- 2.44252 2.51124 2.55421 2.59664 2.63933 Alpha virt. eigenvalues -- 2.67036 2.76105 2.76456 2.86457 2.93506 Alpha virt. eigenvalues -- 3.17984 4.09658 4.18080 4.19788 4.26242 Alpha virt. eigenvalues -- 4.30882 4.46304 4.49116 4.62196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987614 0.534351 -0.031863 -0.022249 -0.012116 0.120364 2 C 0.534351 4.881118 0.542446 -0.046209 -0.031658 -0.012982 3 C -0.031863 0.542446 4.890294 0.543367 -0.046042 -0.017271 4 C -0.022249 -0.046209 0.543367 4.900498 0.543583 -0.039044 5 C -0.012116 -0.031658 -0.046042 0.543583 4.888799 0.525857 6 C 0.120364 -0.012982 -0.017271 -0.039044 0.525857 4.993886 7 H -0.004585 0.000357 0.000357 0.005612 -0.033327 0.353984 8 C -0.018509 -0.001782 0.001022 -0.013941 -0.049618 0.393166 9 H -0.008183 0.000383 -0.000197 0.000417 0.005404 -0.032705 10 H -0.004664 0.000024 0.002213 0.005890 -0.004109 -0.033316 11 H 0.002731 -0.000033 0.000003 0.000710 -0.005661 -0.037463 12 H 0.001720 0.000143 0.002829 -0.047264 0.359430 -0.049080 13 H 0.000184 0.005050 -0.046817 0.357161 -0.045285 0.005694 14 H 0.005559 -0.044368 0.356963 -0.047809 0.006005 0.000155 15 H -0.061040 0.362255 -0.044947 0.003375 -0.000002 0.001299 16 C 0.347335 -0.029941 0.004230 0.000393 0.000678 -0.000889 17 H -0.028754 0.002445 -0.000105 0.000001 0.000116 -0.001934 18 H -0.032030 -0.005476 0.000112 0.000052 -0.000161 -0.000519 19 H -0.030761 -0.003062 -0.000155 -0.000023 -0.000013 0.000942 20 H 0.374196 -0.036712 -0.010285 0.002451 -0.002077 -0.034903 7 8 9 10 11 12 1 C -0.004585 -0.018509 -0.008183 -0.004664 0.002731 0.001720 2 C 0.000357 -0.001782 0.000383 0.000024 -0.000033 0.000143 3 C 0.000357 0.001022 -0.000197 0.002213 0.000003 0.002829 4 C 0.005612 -0.013941 0.000417 0.005890 0.000710 -0.047264 5 C -0.033327 -0.049618 0.005404 -0.004109 -0.005661 0.359430 6 C 0.353984 0.393166 -0.032705 -0.033316 -0.037463 -0.049080 7 H 0.619767 -0.060659 -0.000454 0.005106 -0.001946 -0.007612 8 C -0.060659 5.122552 0.355403 0.371550 0.367899 0.005029 9 H -0.000454 0.355403 0.592131 -0.030736 -0.035727 -0.000177 10 H 0.005106 0.371550 -0.030736 0.547576 -0.028320 0.000019 11 H -0.001946 0.367899 -0.035727 -0.028320 0.585546 0.000259 12 H -0.007612 0.005029 -0.000177 0.000019 0.000259 0.608020 13 H -0.000246 0.000067 0.000000 -0.000230 0.000018 -0.004111 14 H 0.000006 -0.000020 -0.000000 -0.000004 0.000001 -0.000211 15 H -0.000010 -0.000031 -0.000010 -0.000016 0.000003 0.000039 16 C -0.000679 0.000605 0.000359 0.000137 -0.000063 -0.000000 17 H 0.000685 0.000117 0.000393 0.000010 -0.000022 -0.000005 18 H 0.000080 -0.000014 -0.000007 -0.000002 0.000001 -0.000006 19 H -0.000001 -0.000045 -0.000088 -0.000003 0.000003 0.000001 20 H 0.002262 -0.006211 0.008437 0.001815 0.000331 -0.000157 13 14 15 16 17 18 1 C 0.000184 0.005559 -0.061040 0.347335 -0.028754 -0.032030 2 C 0.005050 -0.044368 0.362255 -0.029941 0.002445 -0.005476 3 C -0.046817 0.356963 -0.044947 0.004230 -0.000105 0.000112 4 C 0.357161 -0.047809 0.003375 0.000393 0.000001 0.000052 5 C -0.045285 0.006005 -0.000002 0.000678 0.000116 -0.000161 6 C 0.005694 0.000155 0.001299 -0.000889 -0.001934 -0.000519 7 H -0.000246 0.000006 -0.000010 -0.000679 0.000685 0.000080 8 C 0.000067 -0.000020 -0.000031 0.000605 0.000117 -0.000014 9 H 0.000000 -0.000000 -0.000010 0.000359 0.000393 -0.000007 10 H -0.000230 -0.000004 -0.000016 0.000137 0.000010 -0.000002 11 H 0.000018 0.000001 0.000003 -0.000063 -0.000022 0.000001 12 H -0.004111 -0.000211 0.000039 -0.000000 -0.000005 -0.000006 13 H 0.614185 -0.008816 -0.000215 0.000006 -0.000000 -0.000000 14 H -0.008816 0.617147 -0.005743 -0.000198 0.000002 -0.000013 15 H -0.000215 -0.005743 0.616718 -0.007646 0.000025 0.004111 16 C 0.000006 -0.000198 -0.007646 5.120529 0.373413 0.373982 17 H -0.000000 0.000002 0.000025 0.373413 0.563673 -0.030360 18 H -0.000000 -0.000013 0.004111 0.373982 -0.030360 0.560925 19 H 0.000000 0.000009 0.001557 0.359245 -0.032153 -0.029048 20 H -0.000052 -0.000159 0.004268 -0.055573 -0.001755 0.004679 19 20 1 C -0.030761 0.374196 2 C -0.003062 -0.036712 3 C -0.000155 -0.010285 4 C -0.000023 0.002451 5 C -0.000013 -0.002077 6 C 0.000942 -0.034903 7 H -0.000001 0.002262 8 C -0.000045 -0.006211 9 H -0.000088 0.008437 10 H -0.000003 0.001815 11 H 0.000003 0.000331 12 H 0.000001 -0.000157 13 H 0.000000 -0.000052 14 H 0.000009 -0.000159 15 H 0.001557 0.004268 16 C 0.359245 -0.055573 17 H -0.032153 -0.001755 18 H -0.029048 0.004679 19 H 0.583262 -0.002265 20 H -0.002265 0.583388 Mulliken charges: 1 1 C -0.119302 2 C -0.116351 3 C -0.146153 4 C -0.146969 5 C -0.099802 6 C -0.135242 7 H 0.121304 8 C -0.466579 9 H 0.145358 10 H 0.167061 11 H 0.151730 12 H 0.131131 13 H 0.123410 14 H 0.121493 15 H 0.126011 16 C -0.485923 17 H 0.154207 18 H 0.153695 19 H 0.152599 20 H 0.168322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049020 2 C 0.009660 3 C -0.024660 4 C -0.023560 5 C 0.031329 6 C -0.013938 8 C -0.002431 16 C -0.025421 Electronic spatial extent (au): = 1046.5636 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3346 Y= 0.4211 Z= 0.2196 Tot= 0.5809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4187 YY= -47.2578 ZZ= -50.6299 XY= 0.6215 XZ= -0.7883 YZ= 0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3501 YY= 1.5110 ZZ= -1.8611 XY= 0.6215 XZ= -0.7883 YZ= 0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4307 YYY= -2.5272 ZZZ= 2.9145 XYY= -0.7353 XXY= -2.7378 XXZ= 2.8157 XZZ= -0.9660 YZZ= 3.3864 YYZ= -0.7447 XYZ= -0.7703 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.6459 YYYY= -525.9595 ZZZZ= -179.4368 XXXY= 6.4048 XXXZ= -8.8972 YYYX= 2.4324 YYYZ= 6.7101 ZZZX= -2.5644 ZZZY= -0.5578 XXYY= -201.9425 XXZZ= -147.1573 YYZZ= -123.4434 XXYZ= -3.3344 YYXZ= 2.5125 ZZXY= -0.6340 N-N= 3.552396931312D+02 E-N=-1.431678578990D+03 KE= 3.088252477727D+02 B after Tr= -0.000285 0.004870 -0.003331 Rot= 0.999997 0.001579 0.000928 0.001604 Ang= 0.28 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 H,8,B8,6,A7,1,D6,0 H,8,B9,6,A8,1,D7,0 H,8,B10,6,A9,1,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,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=1.4012323 B2=1.39909715 B3=1.40661269 B4=1.39636472 B5=2.32188929 B6=1.09369526 B7=1.52020923 B8=1.09695273 B9=1.09423402 B10=1.09949776 B11=1.09317197 B12=1.0897287 B13=1.08945979 B14=1.09429814 B15=1.51279893 B16=1.09599312 B17=1.09502981 B18=1.10044789 B19=1.07748371 A1=126.76348132 A2=124.31615254 A3=123.33026312 A4=103.60348312 A5=111.22426907 A6=92.73300654 A7=112.64198168 A8=111.79983265 A9=109.02428243 A10=118.35853805 A11=115.68364658 A12=115.62739821 A13=115.0461316 A14=120.23949419 A15=110.96997753 A16=111.8181389 A17=111.46701076 A18=116.90566877 D1=-31.55830382 D2=3.95141668 D3=19.60185582 D4=134.95027072 D5=-109.98502209 D6=-58.82579067 D7=64.25518379 D8=-177.31272933 D9=133.57195223 D10=-156.26978959 D11=163.18946132 D12=137.32896606 D13=156.19916727 D14=-154.70153558 D15=-34.37400847 D16=86.4913981 D17=-59.17365676 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\0 \\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity FREQ \\C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene opening\\0,1\C,-0.00787171 26,-0.0167118524,0.0077814646\C,0.0066201688,-0.0347509682,1.408822698 \C,1.1349102124,0.0052716323,2.2351595629\C,2.3855546729,-0.5423376355 ,1.8966750059\C,2.6593659669,-1.1206297949,0.6555303801\C,2.1443768178 ,-0.6695792966,-0.5690722648\H,2.1310781012,-1.4122892082,-1.371801645 7\C,2.5071086235,0.7167704539,-1.0765130057\H,1.8496405777,1.055307637 4,-1.8867189296\H,2.4931291345,1.459950266,-0.273495923\H,3.528702909, 0.6939289434,-1.4823685413\H,3.1937689253,-2.0740862296,0.6744845535\H ,3.0309478733,-0.8003019769,2.7359786732\H,0.9613075358,0.1613996948,3 .2993065313\H,-0.9318962629,-0.2752964841,1.9175595467\C,-1.1864265927 ,-0.5879490472,-0.7493559455\H,-0.8884948109,-0.9103011922,-1.75361022 86\H,-1.6193845112,-1.4528875737,-0.2360148515\H,-1.9822224642,0.16076 98929,-0.8801780805\H,0.4416415151,0.8360706241,-0.4735407289\\Version =ES64L-G16RevC.01\State=1-A\HF=-311.9751891\RMSD=6.791e-09\RMSF=2.792e -06\Dipole=-0.0696022,-0.0655117,-0.2076082\Quadrupole=0.0688202,-1.33 28067,1.2639865,-0.5826882,0.0341153,-0.3939049\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 33 minutes 59.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 51.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:36:03 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557167/Gau-22052.chk" ------------------------------------------------- C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene opening ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0078717126,-0.0167118524,0.0077814646 C,0,0.0066201688,-0.0347509682,1.408822698 C,0,1.1349102124,0.0052716323,2.2351595629 C,0,2.3855546729,-0.5423376355,1.8966750059 C,0,2.6593659669,-1.1206297949,0.6555303801 C,0,2.1443768178,-0.6695792966,-0.5690722648 H,0,2.1310781012,-1.4122892082,-1.3718016457 C,0,2.5071086235,0.7167704539,-1.0765130057 H,0,1.8496405777,1.0553076374,-1.8867189296 H,0,2.4931291345,1.459950266,-0.273495923 H,0,3.528702909,0.6939289434,-1.4823685413 H,0,3.1937689253,-2.0740862296,0.6744845535 H,0,3.0309478733,-0.8003019769,2.7359786732 H,0,0.9613075358,0.1613996948,3.2993065313 H,0,-0.9318962629,-0.2752964841,1.9175595467 C,0,-1.1864265927,-0.5879490472,-0.7493559455 H,0,-0.8884948109,-0.9103011922,-1.7536102286 H,0,-1.6193845112,-1.4528875737,-0.2360148515 H,0,-1.9822224642,0.1607698929,-0.8801780805 H,0,0.4416415151,0.8360706241,-0.4735407289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5128 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0775 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3991 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4066 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3964 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.403 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.5202 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.097 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.096 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.095 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.1004 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 120.2395 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 116.9057 calculate D2E/DX2 analytically ! ! A3 A(16,1,20) 113.5967 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 126.7635 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 117.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 115.0461 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.3162 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 116.9038 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.6274 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 123.3303 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 115.6836 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 118.0609 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.8001 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.2098 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 118.3585 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 115.264 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 119.7993 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 112.1601 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 112.642 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 111.7998 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 109.0243 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 108.9514 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 106.8978 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 107.2697 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 110.97 calculate D2E/DX2 analytically ! ! A26 A(1,16,18) 111.8181 calculate D2E/DX2 analytically ! ! A27 A(1,16,19) 111.467 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 107.741 calculate D2E/DX2 analytically ! ! A29 A(17,16,19) 106.724 calculate D2E/DX2 analytically ! ! A30 A(18,16,19) 107.8917 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 156.1992 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) -12.4673 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -59.1737 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,15) 132.1599 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -154.7015 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,18) -34.374 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,19) 86.4914 calculate D2E/DX2 analytically ! ! D8 D(20,1,16,17) 59.5851 calculate D2E/DX2 analytically ! ! D9 D(20,1,16,18) 179.9126 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,19) -59.222 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.5583 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 169.444 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,4) 137.329 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,14) -21.6688 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 3.9514 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -156.2698 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 163.1895 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 2.9683 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 35.9969 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -134.7089 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -164.2204 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 25.0739 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -157.819 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,8) 63.5114 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 12.7036 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,8) -125.966 calculate D2E/DX2 analytically ! ! D27 D(5,6,8,9) -164.7277 calculate D2E/DX2 analytically ! ! D28 D(5,6,8,10) -41.6467 calculate D2E/DX2 analytically ! ! D29 D(5,6,8,11) 76.7854 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,9) 55.4281 calculate D2E/DX2 analytically ! ! D31 D(7,6,8,10) 178.509 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,11) -63.0589 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007872 -0.016712 0.007781 2 6 0 0.006620 -0.034751 1.408823 3 6 0 1.134910 0.005272 2.235160 4 6 0 2.385555 -0.542338 1.896675 5 6 0 2.659366 -1.120630 0.655530 6 6 0 2.144377 -0.669579 -0.569072 7 1 0 2.131078 -1.412289 -1.371802 8 6 0 2.507109 0.716770 -1.076513 9 1 0 1.849641 1.055308 -1.886719 10 1 0 2.493129 1.459950 -0.273496 11 1 0 3.528703 0.693929 -1.482369 12 1 0 3.193769 -2.074086 0.674485 13 1 0 3.030948 -0.800302 2.735979 14 1 0 0.961308 0.161400 3.299307 15 1 0 -0.931896 -0.275296 1.917560 16 6 0 -1.186427 -0.587949 -0.749356 17 1 0 -0.888495 -0.910301 -1.753610 18 1 0 -1.619385 -1.452888 -0.236015 19 1 0 -1.982222 0.160770 -0.880178 20 1 0 0.441642 0.836071 -0.473541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401232 0.000000 3 C 2.503527 1.399097 0.000000 4 C 3.093977 2.480922 1.406613 0.000000 5 C 2.958441 2.963721 2.467154 1.396365 0.000000 6 C 2.321889 2.980785 3.055841 2.480779 1.402965 7 H 2.902756 3.760692 4.001500 3.391830 2.115237 8 C 2.835281 3.604736 3.654632 3.231095 2.529663 9 H 2.861592 3.930082 4.313154 4.141708 3.442875 10 H 2.917988 3.353663 3.202218 2.954720 2.747748 11 H 3.902937 4.614654 4.474875 3.775325 2.935810 12 H 3.863649 3.854356 3.316374 2.119720 1.093172 13 H 4.158305 3.390276 2.120077 1.089729 2.137510 14 H 3.435865 2.126930 1.089460 2.119222 3.393605 15 H 2.137274 1.094298 2.109805 3.328247 3.899291 16 C 1.512799 2.527276 3.827251 4.445516 4.128871 17 H 2.162522 3.401294 4.565383 4.917253 4.293660 18 H 2.172328 2.713023 3.977320 4.627851 4.383258 19 H 2.172103 3.038626 4.409765 5.223289 5.054179 20 H 1.077484 2.119166 2.916831 3.361061 3.165719 6 7 8 9 10 6 C 0.000000 7 H 1.093695 0.000000 8 C 1.520209 2.182084 0.000000 9 H 2.190502 2.536411 1.096953 0.000000 10 H 2.178047 3.096307 1.094234 1.783340 0.000000 11 H 2.147003 2.530165 1.099498 1.764467 1.766515 12 H 2.149488 2.398869 3.365468 4.261402 3.725450 13 H 3.424392 4.249489 4.136546 5.119385 3.801964 14 H 4.129713 5.065976 4.673942 5.336953 4.098491 15 H 3.975205 4.636212 4.666414 4.896937 4.420702 16 C 3.336678 3.474595 3.930843 3.634775 4.237861 17 H 3.264872 3.084735 3.825695 3.373236 4.386822 18 H 3.858808 3.918881 4.737278 4.588028 5.039722 19 H 4.220792 4.431191 4.527889 4.061588 4.699437 20 H 2.274954 2.952320 2.154985 2.006888 2.153566 11 12 13 14 15 11 H 0.000000 12 H 3.525068 0.000000 13 H 4.502770 2.428744 0.000000 14 H 5.453396 4.107429 2.350664 0.000000 15 H 5.691736 4.669260 4.080389 2.384145 0.000000 16 C 4.940948 4.839632 5.475299 4.643916 2.697216 17 H 4.707309 4.890288 5.960750 5.486554 3.725936 18 H 5.715332 4.937747 5.557356 4.665232 2.548969 19 H 5.569308 5.848286 6.255568 5.111992 3.020046 20 H 3.250828 4.166675 4.436579 3.867766 2.973063 16 17 18 19 20 16 C 0.000000 17 H 1.095993 0.000000 18 H 1.095030 1.769660 0.000000 19 H 1.100448 1.762475 1.774961 0.000000 20 H 2.180484 2.541192 3.089268 2.548824 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241936 -0.007806 -0.212993 2 6 0 0.768673 -1.320638 -0.339272 3 6 0 -0.566172 -1.721402 -0.461956 4 6 0 -1.653777 -1.045414 0.120036 5 6 0 -1.524249 0.153789 0.823576 6 6 0 -0.622306 1.178537 0.500001 7 1 0 -0.370571 1.855389 1.321385 8 6 0 -0.754136 1.910190 -0.826023 9 1 0 0.142977 2.487832 -1.080627 10 1 0 -0.980192 1.224135 -1.647958 11 1 0 -1.586563 2.625409 -0.759520 12 1 0 -2.065643 0.218592 1.771056 13 1 0 -2.546438 -1.646474 0.291476 14 1 0 -0.745869 -2.762699 -0.727157 15 1 0 1.480503 -2.130910 -0.154219 16 6 0 2.584545 0.259436 0.430858 17 1 0 2.621892 1.269141 0.855476 18 1 0 2.797468 -0.449849 1.237499 19 1 0 3.402849 0.193618 -0.301966 20 1 0 1.002500 0.675666 -1.010807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4506105 1.8992555 1.2856987 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.2396931312 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 1.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557167/Gau-22052.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) = -311.975189129 A.U. after 1 cycles NFock= 1 Conv=0.44D-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 canonical form, NReq=66152239. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.43D-15 1.59D-09 XBig12= 1.53D+02 8.11D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.43D-15 1.59D-09 XBig12= 2.52D+01 8.79D-01. 60 vectors produced by pass 2 Test12= 5.43D-15 1.59D-09 XBig12= 1.43D-01 5.12D-02. 60 vectors produced by pass 3 Test12= 5.43D-15 1.59D-09 XBig12= 2.19D-04 1.72D-03. 60 vectors produced by pass 4 Test12= 5.43D-15 1.59D-09 XBig12= 1.71D-07 5.15D-05. 29 vectors produced by pass 5 Test12= 5.43D-15 1.59D-09 XBig12= 1.12D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 5.43D-15 1.59D-09 XBig12= 6.86D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 332 with 63 vectors. Isotropic polarizability for W= 0.000000 89.55 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19607 -10.19056 -10.18258 -10.18110 -10.17993 Alpha occ. eigenvalues -- -10.17764 -10.17719 -10.17693 -0.81985 -0.77076 Alpha occ. eigenvalues -- -0.75016 -0.69660 -0.64936 -0.59703 -0.55311 Alpha occ. eigenvalues -- -0.49484 -0.48101 -0.44622 -0.43571 -0.41082 Alpha occ. eigenvalues -- -0.40325 -0.39996 -0.38617 -0.36260 -0.35042 Alpha occ. eigenvalues -- -0.33806 -0.33792 -0.30880 -0.21326 -0.20883 Alpha virt. eigenvalues -- -0.00930 -0.00496 0.08288 0.10084 0.11502 Alpha virt. eigenvalues -- 0.12901 0.14242 0.16233 0.16562 0.17469 Alpha virt. eigenvalues -- 0.17700 0.19197 0.19912 0.21303 0.22751 Alpha virt. eigenvalues -- 0.25749 0.27896 0.31972 0.33464 0.33726 Alpha virt. eigenvalues -- 0.44080 0.47472 0.49183 0.50544 0.53004 Alpha virt. eigenvalues -- 0.55165 0.56617 0.57662 0.59168 0.59684 Alpha virt. eigenvalues -- 0.60890 0.63652 0.65214 0.67012 0.67729 Alpha virt. eigenvalues -- 0.68741 0.71022 0.74771 0.75868 0.78275 Alpha virt. eigenvalues -- 0.80956 0.83919 0.85620 0.86736 0.86940 Alpha virt. eigenvalues -- 0.87603 0.88052 0.89783 0.90374 0.90748 Alpha virt. eigenvalues -- 0.91706 0.93067 0.96362 0.96898 0.97061 Alpha virt. eigenvalues -- 0.97907 1.03929 1.06358 1.11460 1.13919 Alpha virt. eigenvalues -- 1.15278 1.23663 1.30249 1.34297 1.40964 Alpha virt. eigenvalues -- 1.43708 1.48061 1.50685 1.55583 1.60071 Alpha virt. eigenvalues -- 1.65831 1.68292 1.74492 1.81755 1.82564 Alpha virt. eigenvalues -- 1.84172 1.87887 1.90234 1.95576 1.98080 Alpha virt. eigenvalues -- 1.98628 2.04270 2.05550 2.09660 2.14288 Alpha virt. eigenvalues -- 2.15767 2.19964 2.21250 2.23243 2.26971 Alpha virt. eigenvalues -- 2.29724 2.30934 2.35103 2.36918 2.43079 Alpha virt. eigenvalues -- 2.44252 2.51124 2.55421 2.59664 2.63933 Alpha virt. eigenvalues -- 2.67036 2.76105 2.76456 2.86457 2.93506 Alpha virt. eigenvalues -- 3.17984 4.09658 4.18080 4.19788 4.26242 Alpha virt. eigenvalues -- 4.30882 4.46304 4.49116 4.62196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987615 0.534351 -0.031863 -0.022249 -0.012116 0.120365 2 C 0.534351 4.881119 0.542446 -0.046209 -0.031658 -0.012982 3 C -0.031863 0.542446 4.890294 0.543367 -0.046042 -0.017271 4 C -0.022249 -0.046209 0.543367 4.900498 0.543583 -0.039044 5 C -0.012116 -0.031658 -0.046042 0.543583 4.888799 0.525857 6 C 0.120365 -0.012982 -0.017271 -0.039044 0.525857 4.993885 7 H -0.004585 0.000357 0.000357 0.005612 -0.033327 0.353984 8 C -0.018509 -0.001782 0.001022 -0.013941 -0.049618 0.393166 9 H -0.008183 0.000383 -0.000197 0.000417 0.005404 -0.032705 10 H -0.004664 0.000024 0.002213 0.005890 -0.004109 -0.033316 11 H 0.002731 -0.000033 0.000003 0.000710 -0.005661 -0.037463 12 H 0.001720 0.000143 0.002829 -0.047264 0.359430 -0.049080 13 H 0.000184 0.005050 -0.046817 0.357161 -0.045285 0.005694 14 H 0.005559 -0.044368 0.356963 -0.047809 0.006005 0.000155 15 H -0.061040 0.362255 -0.044947 0.003375 -0.000002 0.001299 16 C 0.347335 -0.029941 0.004230 0.000393 0.000678 -0.000889 17 H -0.028754 0.002445 -0.000105 0.000001 0.000116 -0.001934 18 H -0.032030 -0.005476 0.000112 0.000052 -0.000161 -0.000519 19 H -0.030761 -0.003062 -0.000155 -0.000023 -0.000013 0.000942 20 H 0.374196 -0.036712 -0.010285 0.002451 -0.002077 -0.034903 7 8 9 10 11 12 1 C -0.004585 -0.018509 -0.008183 -0.004664 0.002731 0.001720 2 C 0.000357 -0.001782 0.000383 0.000024 -0.000033 0.000143 3 C 0.000357 0.001022 -0.000197 0.002213 0.000003 0.002829 4 C 0.005612 -0.013941 0.000417 0.005890 0.000710 -0.047264 5 C -0.033327 -0.049618 0.005404 -0.004109 -0.005661 0.359430 6 C 0.353984 0.393166 -0.032705 -0.033316 -0.037463 -0.049080 7 H 0.619767 -0.060659 -0.000454 0.005106 -0.001946 -0.007612 8 C -0.060659 5.122551 0.355403 0.371550 0.367899 0.005029 9 H -0.000454 0.355403 0.592131 -0.030736 -0.035727 -0.000177 10 H 0.005106 0.371550 -0.030736 0.547576 -0.028320 0.000019 11 H -0.001946 0.367899 -0.035727 -0.028320 0.585546 0.000259 12 H -0.007612 0.005029 -0.000177 0.000019 0.000259 0.608020 13 H -0.000246 0.000067 0.000000 -0.000230 0.000018 -0.004111 14 H 0.000006 -0.000020 -0.000000 -0.000004 0.000001 -0.000211 15 H -0.000010 -0.000031 -0.000010 -0.000016 0.000003 0.000039 16 C -0.000679 0.000605 0.000359 0.000137 -0.000063 -0.000000 17 H 0.000685 0.000117 0.000393 0.000010 -0.000022 -0.000005 18 H 0.000080 -0.000014 -0.000007 -0.000002 0.000001 -0.000006 19 H -0.000001 -0.000045 -0.000088 -0.000003 0.000003 0.000001 20 H 0.002262 -0.006211 0.008437 0.001815 0.000331 -0.000157 13 14 15 16 17 18 1 C 0.000184 0.005559 -0.061040 0.347335 -0.028754 -0.032030 2 C 0.005050 -0.044368 0.362255 -0.029941 0.002445 -0.005476 3 C -0.046817 0.356963 -0.044947 0.004230 -0.000105 0.000112 4 C 0.357161 -0.047809 0.003375 0.000393 0.000001 0.000052 5 C -0.045285 0.006005 -0.000002 0.000678 0.000116 -0.000161 6 C 0.005694 0.000155 0.001299 -0.000889 -0.001934 -0.000519 7 H -0.000246 0.000006 -0.000010 -0.000679 0.000685 0.000080 8 C 0.000067 -0.000020 -0.000031 0.000605 0.000117 -0.000014 9 H 0.000000 -0.000000 -0.000010 0.000359 0.000393 -0.000007 10 H -0.000230 -0.000004 -0.000016 0.000137 0.000010 -0.000002 11 H 0.000018 0.000001 0.000003 -0.000063 -0.000022 0.000001 12 H -0.004111 -0.000211 0.000039 -0.000000 -0.000005 -0.000006 13 H 0.614185 -0.008816 -0.000215 0.000006 -0.000000 -0.000000 14 H -0.008816 0.617147 -0.005743 -0.000198 0.000002 -0.000013 15 H -0.000215 -0.005743 0.616717 -0.007646 0.000025 0.004111 16 C 0.000006 -0.000198 -0.007646 5.120529 0.373413 0.373982 17 H -0.000000 0.000002 0.000025 0.373413 0.563673 -0.030360 18 H -0.000000 -0.000013 0.004111 0.373982 -0.030360 0.560925 19 H 0.000000 0.000009 0.001557 0.359245 -0.032153 -0.029048 20 H -0.000052 -0.000159 0.004268 -0.055573 -0.001755 0.004679 19 20 1 C -0.030761 0.374196 2 C -0.003062 -0.036712 3 C -0.000155 -0.010285 4 C -0.000023 0.002451 5 C -0.000013 -0.002077 6 C 0.000942 -0.034903 7 H -0.000001 0.002262 8 C -0.000045 -0.006211 9 H -0.000088 0.008437 10 H -0.000003 0.001815 11 H 0.000003 0.000331 12 H 0.000001 -0.000157 13 H 0.000000 -0.000052 14 H 0.000009 -0.000159 15 H 0.001557 0.004268 16 C 0.359245 -0.055573 17 H -0.032153 -0.001755 18 H -0.029048 0.004679 19 H 0.583262 -0.002265 20 H -0.002265 0.583388 Mulliken charges: 1 1 C -0.119302 2 C -0.116352 3 C -0.146153 4 C -0.146969 5 C -0.099802 6 C -0.135241 7 H 0.121304 8 C -0.466579 9 H 0.145358 10 H 0.167060 11 H 0.151730 12 H 0.131131 13 H 0.123410 14 H 0.121493 15 H 0.126011 16 C -0.485923 17 H 0.154207 18 H 0.153695 19 H 0.152599 20 H 0.168322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049020 2 C 0.009659 3 C -0.024660 4 C -0.023560 5 C 0.031329 6 C -0.013937 8 C -0.002431 16 C -0.025421 APT charges: 1 1 C 0.138292 2 C -0.122537 3 C 0.031282 4 C -0.012687 5 C -0.105301 6 C 0.159365 7 H -0.055780 8 C 0.095958 9 H -0.025645 10 H -0.000463 11 H -0.044961 12 H -0.005485 13 H 0.001396 14 H 0.001852 15 H -0.003757 16 C 0.055764 17 H -0.012809 18 H -0.021243 19 H -0.059378 20 H -0.013864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124428 2 C -0.126294 3 C 0.033134 4 C -0.011291 5 C -0.110786 6 C 0.103585 8 C 0.024889 16 C -0.037665 Electronic spatial extent (au): = 1046.5636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3346 Y= 0.4211 Z= 0.2196 Tot= 0.5809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4187 YY= -47.2578 ZZ= -50.6299 XY= 0.6215 XZ= -0.7883 YZ= 0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3501 YY= 1.5110 ZZ= -1.8611 XY= 0.6215 XZ= -0.7883 YZ= 0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4307 YYY= -2.5272 ZZZ= 2.9145 XYY= -0.7353 XXY= -2.7378 XXZ= 2.8157 XZZ= -0.9660 YZZ= 3.3864 YYZ= -0.7447 XYZ= -0.7703 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.6458 YYYY= -525.9594 ZZZZ= -179.4368 XXXY= 6.4048 XXXZ= -8.8972 YYYX= 2.4324 YYYZ= 6.7102 ZZZX= -2.5644 ZZZY= -0.5578 XXYY= -201.9424 XXZZ= -147.1572 YYZZ= -123.4434 XXYZ= -3.3344 YYXZ= 2.5125 ZZXY= -0.6340 N-N= 3.552396931312D+02 E-N=-1.431678581511D+03 KE= 3.088252482871D+02 Exact polarizability: 107.708 1.023 100.226 -7.638 8.042 60.716 Approx polarizability: 178.364 0.374 165.772 -21.058 25.246 94.642 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -518.8292 -0.0005 -0.0005 0.0006 2.9391 3.4057 Low frequencies --- 6.4919 72.2455 109.8950 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.2700540 3.6536516 3.4599193 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -518.8292 72.2434 109.8950 Red. masses -- 3.2254 2.5437 1.0763 Frc consts -- 0.5116 0.0078 0.0077 IR Inten -- 1.8328 0.0268 0.2264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.16 0.10 -0.04 -0.06 -0.04 -0.01 -0.01 -0.00 2 6 -0.05 -0.00 -0.05 0.01 -0.09 0.12 -0.00 -0.02 0.03 3 6 0.05 -0.02 0.02 0.02 -0.10 0.07 -0.00 -0.02 0.03 4 6 -0.01 0.02 0.06 -0.01 -0.03 -0.09 -0.01 -0.00 -0.01 5 6 -0.03 -0.02 -0.05 -0.05 -0.01 -0.09 -0.01 0.01 -0.02 6 6 0.29 -0.15 -0.07 -0.00 -0.01 0.04 0.02 -0.01 -0.01 7 1 0.31 -0.17 -0.05 -0.04 -0.10 0.12 0.02 -0.02 0.00 8 6 0.00 -0.00 0.01 0.11 0.14 0.11 0.03 0.02 0.00 9 1 -0.04 0.04 -0.03 0.18 0.07 0.20 0.04 0.01 0.02 10 1 -0.02 0.03 -0.01 0.06 0.25 0.03 0.02 0.04 -0.01 11 1 -0.04 -0.06 0.13 0.19 0.22 0.16 0.04 0.03 0.02 12 1 -0.33 0.27 -0.25 -0.14 -0.02 -0.14 -0.03 0.02 -0.04 13 1 0.04 -0.04 0.14 -0.05 0.01 -0.15 -0.02 0.01 -0.01 14 1 0.04 -0.04 0.10 0.03 -0.12 0.15 0.00 -0.03 0.05 15 1 0.11 0.06 -0.41 0.02 -0.05 0.25 0.00 -0.01 0.05 16 6 -0.07 0.03 0.03 -0.04 0.11 -0.13 -0.01 0.02 -0.02 17 1 0.08 0.04 -0.01 -0.02 0.23 -0.40 -0.22 -0.17 0.46 18 1 -0.10 0.03 0.05 -0.02 0.33 0.06 0.26 -0.31 -0.38 19 1 -0.14 -0.11 -0.03 -0.05 -0.09 -0.13 -0.07 0.59 -0.14 20 1 0.21 -0.10 -0.27 -0.13 -0.17 -0.11 -0.02 -0.03 -0.02 4 5 6 A A A Frequencies -- 202.1926 236.6433 273.1148 Red. masses -- 2.5372 2.9374 1.7741 Frc consts -- 0.0611 0.0969 0.0780 IR Inten -- 1.4469 0.5650 0.4802 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.11 -0.01 0.03 -0.06 -0.02 0.02 -0.02 2 6 0.00 0.09 0.07 0.03 0.01 -0.11 -0.03 0.03 -0.08 3 6 0.03 0.03 0.05 0.06 -0.11 0.09 -0.04 0.01 -0.01 4 6 -0.05 -0.01 -0.03 0.07 -0.11 0.13 -0.02 -0.04 0.08 5 6 -0.15 -0.00 -0.06 -0.01 0.00 -0.07 -0.03 -0.02 0.04 6 6 -0.07 -0.03 0.02 -0.09 0.09 -0.08 -0.04 -0.01 0.03 7 1 -0.17 -0.01 0.04 -0.17 0.06 -0.03 -0.11 0.02 0.02 8 6 -0.01 -0.03 0.01 -0.02 0.22 -0.01 0.19 -0.06 -0.02 9 1 -0.06 0.10 0.13 -0.01 0.29 0.16 0.13 0.18 0.34 10 1 0.19 -0.06 -0.02 0.08 0.33 -0.13 0.67 -0.10 -0.12 11 1 -0.13 -0.16 -0.09 -0.04 0.19 0.02 -0.03 -0.28 -0.33 12 1 -0.32 0.06 -0.16 -0.03 0.06 -0.08 -0.02 0.01 0.04 13 1 -0.04 -0.05 -0.09 0.15 -0.17 0.32 0.01 -0.06 0.13 14 1 0.11 0.02 0.06 0.11 -0.15 0.23 -0.03 0.02 -0.04 15 1 0.05 0.10 -0.06 0.11 0.06 -0.19 -0.02 0.02 -0.15 16 6 0.19 -0.11 -0.12 -0.03 -0.14 0.05 -0.04 0.07 -0.01 17 1 0.45 -0.13 -0.10 0.04 -0.18 0.15 -0.10 0.08 -0.04 18 1 0.26 -0.17 -0.19 -0.19 -0.23 0.01 -0.02 0.10 0.01 19 1 0.01 -0.22 -0.31 0.03 -0.18 0.13 -0.03 0.09 0.00 20 1 0.06 0.12 0.12 0.02 0.10 -0.01 -0.02 0.05 0.02 7 8 9 A A A Frequencies -- 333.6281 379.5096 410.9921 Red. masses -- 1.3591 3.2019 3.0841 Frc consts -- 0.0891 0.2717 0.3069 IR Inten -- 0.5238 2.7544 2.6709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.02 -0.14 -0.05 0.30 -0.13 0.01 0.01 2 6 0.00 -0.04 0.06 -0.02 -0.08 0.04 0.08 -0.06 -0.07 3 6 0.00 -0.02 0.01 -0.02 -0.03 -0.15 0.11 -0.07 0.03 4 6 0.01 0.05 -0.06 0.08 -0.04 0.04 0.15 0.10 -0.07 5 6 0.07 0.01 -0.00 0.11 -0.03 0.02 0.01 0.08 -0.01 6 6 0.06 0.01 -0.01 -0.04 0.08 -0.06 -0.03 0.16 0.17 7 1 0.08 0.00 -0.01 -0.10 0.12 -0.07 -0.20 0.25 0.15 8 6 -0.09 0.04 0.01 -0.00 0.09 -0.08 0.01 -0.11 0.03 9 1 -0.32 0.48 0.23 0.02 0.08 -0.03 -0.00 -0.17 -0.14 10 1 0.37 0.01 -0.09 0.02 0.11 -0.10 0.01 -0.36 0.24 11 1 -0.46 -0.39 -0.07 0.01 0.11 -0.08 -0.01 -0.11 -0.18 12 1 0.10 -0.02 0.02 0.21 -0.05 0.08 -0.30 0.07 -0.18 13 1 -0.03 0.09 -0.10 0.09 -0.03 0.12 0.08 0.17 -0.18 14 1 -0.02 -0.02 0.03 -0.08 0.05 -0.39 0.02 -0.07 0.11 15 1 -0.01 -0.02 0.16 0.01 -0.09 -0.17 0.19 0.02 -0.16 16 6 -0.01 -0.02 0.00 0.01 0.02 -0.05 -0.13 -0.07 -0.04 17 1 -0.02 -0.03 0.01 0.13 0.06 -0.15 -0.03 -0.10 0.02 18 1 -0.03 -0.03 -0.00 0.32 0.09 -0.07 -0.15 -0.14 -0.10 19 1 -0.00 -0.02 0.02 -0.25 -0.01 -0.33 -0.17 -0.10 -0.09 20 1 0.00 -0.05 -0.05 -0.18 -0.09 0.28 -0.15 -0.01 0.00 10 11 12 A A A Frequencies -- 421.6701 554.6547 619.2348 Red. masses -- 2.5227 3.2479 2.8782 Frc consts -- 0.2643 0.5887 0.6503 IR Inten -- 1.3838 3.8460 2.8169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.15 -0.05 -0.01 -0.04 -0.08 -0.04 -0.01 0.04 2 6 -0.05 0.15 0.14 0.10 -0.06 0.15 0.13 -0.06 -0.08 3 6 0.01 -0.00 -0.02 0.09 0.18 -0.17 0.09 0.08 0.18 4 6 0.00 -0.04 -0.06 0.12 0.01 0.15 -0.05 0.11 -0.10 5 6 0.12 -0.09 0.04 -0.16 0.04 0.07 -0.04 -0.04 0.17 6 6 -0.01 -0.01 -0.01 -0.03 -0.06 -0.03 -0.08 -0.11 -0.09 7 1 0.01 -0.02 -0.01 0.02 -0.02 -0.08 0.21 -0.13 -0.17 8 6 0.08 -0.02 -0.03 -0.01 0.01 -0.00 0.00 0.03 -0.06 9 1 0.14 -0.12 -0.01 0.01 0.03 0.11 0.11 -0.01 0.20 10 1 0.02 -0.00 -0.02 0.03 0.10 -0.09 0.06 0.24 -0.25 11 1 0.16 0.08 -0.06 -0.01 0.01 0.04 0.10 0.13 -0.01 12 1 0.36 -0.24 0.18 -0.32 0.19 -0.03 0.21 -0.16 0.32 13 1 0.00 -0.03 -0.05 0.19 -0.13 0.03 -0.08 0.08 -0.38 14 1 0.13 -0.03 0.02 -0.02 0.25 -0.39 -0.02 0.13 0.06 15 1 -0.03 0.24 0.48 0.03 -0.09 0.30 0.20 -0.05 -0.33 16 6 -0.09 -0.09 -0.04 -0.08 -0.06 -0.04 -0.06 -0.03 -0.01 17 1 0.14 -0.15 0.08 -0.04 -0.09 0.04 0.01 -0.03 -0.02 18 1 -0.26 -0.23 -0.12 -0.19 -0.13 -0.07 -0.03 -0.04 -0.04 19 1 -0.11 -0.21 -0.05 -0.03 -0.08 0.01 -0.10 -0.05 -0.07 20 1 -0.02 0.07 -0.14 0.00 -0.28 -0.30 -0.11 0.01 0.09 13 14 15 A A A Frequencies -- 734.2470 793.1437 826.3875 Red. masses -- 1.4766 1.8687 1.4182 Frc consts -- 0.4690 0.6926 0.5706 IR Inten -- 28.0890 9.1281 13.7191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 -0.03 0.04 0.01 0.01 -0.03 0.03 2 6 0.04 0.01 -0.06 -0.04 -0.03 -0.09 0.01 0.07 -0.09 3 6 0.02 0.05 -0.02 -0.02 -0.09 -0.09 -0.01 -0.01 0.03 4 6 0.02 0.01 -0.01 0.07 0.09 -0.04 0.06 -0.04 0.06 5 6 -0.09 0.09 -0.10 -0.03 -0.02 0.13 0.01 0.04 -0.01 6 6 0.01 -0.01 -0.01 -0.05 -0.03 -0.00 0.03 -0.05 -0.03 7 1 0.30 -0.18 0.03 -0.00 0.06 -0.09 -0.10 0.07 -0.09 8 6 0.00 -0.03 0.04 -0.02 0.01 -0.03 0.02 -0.03 0.01 9 1 -0.02 -0.01 0.00 0.06 -0.05 0.13 -0.05 0.08 0.03 10 1 0.01 -0.07 0.07 0.02 0.12 -0.13 -0.07 0.13 -0.10 11 1 -0.03 -0.07 0.02 0.05 0.09 -0.03 0.01 -0.07 0.27 12 1 0.42 -0.28 0.21 -0.25 0.01 0.00 -0.11 0.20 -0.09 13 1 0.24 -0.21 0.39 0.12 0.04 0.07 -0.19 0.20 -0.41 14 1 0.05 -0.05 0.33 -0.08 -0.22 0.45 -0.00 0.02 -0.08 15 1 -0.08 -0.01 0.28 -0.16 -0.01 0.51 -0.10 0.10 0.50 16 6 -0.04 -0.01 -0.01 0.09 0.03 0.05 -0.05 -0.03 -0.01 17 1 -0.02 0.01 -0.07 0.18 0.03 0.04 -0.11 0.02 -0.11 18 1 0.07 0.02 -0.01 0.17 0.01 0.01 0.09 0.05 0.02 19 1 -0.12 -0.02 -0.10 -0.00 0.00 -0.05 -0.13 0.01 -0.10 20 1 -0.05 0.05 0.14 0.27 -0.10 -0.24 -0.10 0.25 0.33 16 17 18 A A A Frequencies -- 838.2997 880.1396 903.6409 Red. masses -- 1.7985 2.1532 1.7549 Frc consts -- 0.7447 0.9827 0.8443 IR Inten -- 7.5803 1.1630 5.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.03 -0.00 -0.00 0.02 -0.06 0.06 -0.00 2 6 0.02 -0.01 -0.02 0.09 -0.04 -0.09 0.09 -0.09 -0.07 3 6 0.02 0.17 0.02 0.02 0.06 0.00 -0.03 0.01 0.05 4 6 -0.06 0.04 -0.03 -0.13 -0.11 0.03 -0.07 -0.01 0.04 5 6 0.13 -0.10 -0.03 -0.02 -0.07 0.04 0.03 0.03 -0.08 6 6 -0.01 -0.02 -0.02 0.07 0.06 0.11 -0.02 0.01 -0.05 7 1 -0.55 0.16 0.00 0.21 -0.12 0.22 -0.34 0.11 -0.03 8 6 -0.00 -0.02 0.02 -0.00 0.13 -0.10 0.00 -0.05 0.08 9 1 -0.00 -0.01 0.05 -0.04 0.07 -0.40 0.00 -0.04 0.11 10 1 -0.03 0.06 -0.04 0.05 -0.22 0.18 -0.01 -0.01 0.05 11 1 0.02 0.00 0.11 -0.10 0.04 -0.39 0.01 -0.06 0.14 12 1 -0.21 0.17 -0.25 -0.13 0.01 -0.02 0.28 0.04 0.07 13 1 0.14 -0.15 0.34 -0.17 -0.11 -0.22 -0.13 0.07 -0.00 14 1 0.09 0.05 0.44 0.09 0.03 0.06 -0.18 0.12 -0.30 15 1 -0.12 -0.11 0.05 -0.08 -0.07 0.42 -0.01 -0.11 0.27 16 6 -0.06 -0.03 -0.02 -0.02 0.00 0.01 0.05 0.08 0.04 17 1 -0.12 0.00 -0.09 0.09 0.01 -0.01 0.43 -0.02 0.21 18 1 0.05 0.03 0.00 0.07 -0.02 -0.03 -0.11 -0.15 -0.11 19 1 -0.11 0.02 -0.08 -0.13 -0.04 -0.11 -0.02 -0.15 -0.02 20 1 0.07 -0.07 -0.01 0.09 -0.08 -0.08 0.02 -0.22 -0.29 19 20 21 A A A Frequencies -- 976.6203 979.9493 995.4837 Red. masses -- 1.3606 1.4009 1.1774 Frc consts -- 0.7646 0.7926 0.6874 IR Inten -- 3.5897 11.0376 12.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 2 6 -0.03 0.03 -0.02 0.02 -0.02 0.02 0.03 0.01 -0.02 3 6 0.02 0.00 0.06 -0.01 0.05 -0.07 -0.01 -0.04 0.04 4 6 0.02 0.01 0.01 -0.00 -0.04 0.06 -0.04 0.04 -0.06 5 6 0.05 -0.02 -0.03 0.07 -0.01 -0.03 0.04 -0.02 0.03 6 6 -0.07 0.04 -0.06 -0.06 0.03 -0.06 -0.02 0.01 -0.01 7 1 0.28 -0.17 0.00 0.45 -0.20 -0.04 0.34 -0.11 -0.03 8 6 -0.05 -0.01 0.08 -0.02 -0.03 0.06 0.00 -0.01 0.00 9 1 0.09 -0.18 0.20 0.07 -0.12 0.19 0.00 0.00 0.03 10 1 0.10 -0.12 0.12 0.07 -0.06 0.06 -0.00 0.01 -0.02 11 1 0.03 0.10 -0.22 0.04 0.06 -0.12 0.01 0.00 0.00 12 1 -0.04 0.08 -0.09 -0.09 0.20 -0.14 -0.32 0.22 -0.19 13 1 -0.01 0.05 -0.01 -0.20 0.17 -0.26 0.17 -0.15 0.46 14 1 -0.00 0.10 -0.31 0.06 -0.11 0.49 -0.06 0.07 -0.38 15 1 -0.05 0.02 0.05 0.01 -0.05 -0.12 0.01 0.04 0.24 16 6 -0.04 -0.05 0.03 0.01 0.04 -0.00 -0.00 0.03 -0.02 17 1 -0.14 0.05 -0.20 0.17 -0.02 0.12 0.09 -0.02 0.08 18 1 0.32 0.11 0.08 -0.14 -0.08 -0.06 -0.14 -0.06 -0.06 19 1 -0.22 0.08 -0.19 0.06 -0.08 0.05 0.05 -0.06 0.05 20 1 0.46 -0.10 -0.26 -0.25 0.03 0.12 -0.27 0.15 0.24 22 23 24 A A A Frequencies -- 1023.6515 1048.8795 1077.2964 Red. masses -- 2.0977 1.6252 1.5185 Frc consts -- 1.2951 1.0535 1.0384 IR Inten -- 10.4921 12.0030 6.3565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.02 0.09 -0.03 -0.07 -0.03 -0.02 0.01 2 6 -0.08 0.01 -0.05 -0.05 -0.00 0.03 -0.07 0.02 -0.02 3 6 -0.02 0.09 0.11 -0.04 0.01 0.03 0.02 0.05 0.05 4 6 0.16 0.04 0.03 0.09 0.03 0.01 0.05 -0.03 -0.02 5 6 0.02 -0.06 -0.08 0.00 -0.02 -0.03 0.00 -0.04 0.02 6 6 -0.00 -0.09 0.02 0.00 -0.06 0.03 -0.09 0.07 -0.03 7 1 -0.11 -0.26 0.20 -0.06 -0.13 0.11 0.29 -0.07 -0.05 8 6 -0.04 0.06 -0.03 -0.00 0.03 -0.04 0.12 -0.02 0.00 9 1 0.06 -0.11 -0.05 -0.01 0.03 -0.09 -0.19 0.31 -0.33 10 1 0.09 -0.11 0.08 -0.00 0.00 -0.02 -0.22 -0.00 0.08 11 1 -0.02 0.10 -0.33 -0.01 0.01 -0.06 -0.12 -0.33 0.46 12 1 -0.03 -0.25 -0.10 -0.07 -0.16 -0.06 -0.10 -0.03 -0.04 13 1 0.12 0.07 -0.11 0.06 0.08 0.02 0.09 -0.13 -0.15 14 1 -0.21 0.19 -0.09 -0.14 0.04 0.01 0.07 0.05 0.01 15 1 -0.25 -0.09 0.18 -0.08 -0.08 -0.18 -0.19 -0.10 -0.08 16 6 0.09 0.01 -0.04 -0.08 0.08 0.09 0.02 0.01 0.01 17 1 -0.12 -0.04 0.10 0.53 0.06 0.06 0.07 0.00 0.04 18 1 -0.17 0.02 0.05 0.12 -0.17 -0.19 0.01 -0.01 -0.00 19 1 0.36 0.06 0.26 -0.47 -0.23 -0.33 0.01 -0.01 0.01 20 1 -0.23 -0.09 0.01 -0.06 0.13 0.12 0.03 -0.23 -0.21 25 26 27 A A A Frequencies -- 1099.5589 1134.0698 1150.7659 Red. masses -- 1.5314 2.0618 1.7870 Frc consts -- 1.0909 1.5624 1.3942 IR Inten -- 1.2871 9.9813 4.5342 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.15 -0.04 0.13 0.10 0.07 0.10 2 6 -0.05 0.03 -0.03 -0.05 0.06 -0.04 0.08 -0.02 0.00 3 6 0.02 0.03 0.04 0.02 -0.06 0.00 -0.06 -0.03 -0.02 4 6 0.00 -0.07 -0.01 0.01 0.01 -0.03 0.01 0.04 0.05 5 6 -0.01 0.01 -0.03 -0.03 0.03 0.06 0.02 -0.04 -0.06 6 6 0.06 0.07 0.10 0.01 -0.03 -0.09 -0.07 -0.01 0.06 7 1 0.26 0.30 -0.14 -0.19 -0.00 -0.04 0.14 -0.21 0.15 8 6 -0.07 -0.07 -0.06 -0.01 0.05 0.07 0.02 -0.01 -0.06 9 1 0.08 -0.08 0.40 0.03 -0.09 -0.08 -0.06 0.11 -0.05 10 1 0.04 0.31 -0.39 0.07 -0.21 0.25 -0.09 0.13 -0.15 11 1 0.13 0.15 0.07 -0.06 0.01 -0.19 -0.00 -0.06 0.19 12 1 -0.08 -0.26 -0.05 0.09 0.22 0.12 -0.09 -0.31 -0.10 13 1 0.01 -0.09 -0.06 0.04 -0.05 -0.08 -0.21 0.41 0.20 14 1 0.21 0.03 -0.08 0.26 -0.09 -0.04 -0.29 -0.01 0.05 15 1 -0.24 -0.14 -0.01 -0.29 -0.14 -0.02 0.10 -0.01 0.01 16 6 -0.01 0.03 -0.01 -0.08 0.06 -0.09 -0.06 -0.01 -0.09 17 1 0.08 -0.01 0.07 0.05 -0.05 0.15 -0.15 -0.04 0.01 18 1 -0.12 -0.06 -0.06 -0.48 -0.17 -0.19 -0.28 -0.03 -0.05 19 1 -0.00 -0.06 0.01 0.03 -0.14 0.05 0.06 0.01 0.05 20 1 -0.02 -0.22 -0.13 0.10 -0.28 -0.07 0.40 -0.02 -0.10 28 29 30 A A A Frequencies -- 1214.1602 1254.9927 1287.5673 Red. masses -- 1.3543 1.1827 1.1965 Frc consts -- 1.1763 1.0975 1.1687 IR Inten -- 3.8393 1.5458 4.9519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 0.00 0.02 0.01 0.04 -0.06 0.03 2 6 -0.00 0.07 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.02 3 6 0.05 -0.02 -0.02 -0.00 -0.01 0.00 -0.05 0.00 0.00 4 6 -0.03 0.04 0.02 0.01 -0.02 -0.02 0.00 -0.01 -0.01 5 6 0.02 0.04 -0.02 0.03 0.04 -0.01 0.01 -0.01 -0.00 6 6 -0.04 -0.06 0.05 -0.03 -0.01 0.08 0.02 0.00 -0.00 7 1 -0.07 -0.27 0.23 -0.02 -0.30 0.31 0.02 0.05 -0.04 8 6 -0.00 -0.00 -0.05 -0.02 -0.03 -0.06 -0.01 0.01 0.01 9 1 -0.01 0.03 -0.01 -0.01 0.02 0.08 0.02 -0.03 0.02 10 1 -0.04 0.08 -0.10 -0.02 0.13 -0.18 0.00 -0.00 0.01 11 1 -0.02 -0.02 0.02 0.04 0.04 0.06 -0.02 -0.01 -0.02 12 1 0.08 0.17 0.01 0.26 0.62 0.08 -0.05 -0.03 -0.04 13 1 -0.21 0.37 0.24 0.20 -0.34 -0.20 0.11 -0.19 -0.11 14 1 0.49 -0.08 -0.09 -0.19 0.01 0.04 -0.42 0.04 0.12 15 1 0.04 0.11 -0.01 -0.03 -0.04 -0.04 0.46 0.49 0.02 16 6 0.02 -0.01 0.04 -0.01 0.00 -0.01 -0.00 0.00 0.01 17 1 0.03 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 18 1 0.11 0.01 0.03 -0.04 -0.00 -0.01 -0.00 -0.02 -0.01 19 1 -0.04 -0.00 -0.03 0.02 0.00 0.01 -0.05 -0.03 -0.04 20 1 -0.28 -0.36 -0.19 0.17 0.05 -0.02 -0.22 -0.42 -0.19 31 32 33 A A A Frequencies -- 1348.4109 1415.2020 1431.4508 Red. masses -- 1.3875 1.3089 1.2384 Frc consts -- 1.4863 1.5445 1.4951 IR Inten -- 2.5188 1.9869 2.8582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.00 -0.02 -0.04 -0.00 0.01 0.00 0.01 2 6 -0.07 -0.04 -0.01 -0.02 0.01 -0.00 0.00 0.01 -0.00 3 6 0.02 0.04 0.00 0.03 0.03 0.01 -0.00 -0.00 0.00 4 6 -0.01 0.02 0.02 0.04 -0.03 -0.04 0.01 -0.01 -0.01 5 6 0.01 0.00 -0.00 -0.03 -0.06 -0.04 -0.00 0.00 -0.00 6 6 -0.00 0.02 -0.01 -0.03 -0.06 0.08 -0.00 -0.01 0.01 7 1 -0.05 -0.09 0.09 0.20 0.41 -0.38 0.01 0.05 -0.04 8 6 -0.00 -0.01 -0.01 0.01 0.01 0.05 -0.00 0.02 -0.03 9 1 -0.00 -0.00 0.02 -0.09 0.04 -0.27 0.08 -0.05 0.12 10 1 0.03 -0.02 -0.00 -0.01 0.16 -0.07 0.00 -0.13 0.10 11 1 0.02 0.01 0.08 -0.02 0.02 -0.26 -0.04 -0.04 0.12 12 1 -0.04 -0.12 -0.02 0.24 0.40 0.08 0.01 0.03 0.00 13 1 0.02 -0.05 -0.05 -0.12 0.28 0.21 -0.01 0.02 0.02 14 1 0.32 0.01 -0.06 -0.15 0.06 0.04 -0.04 0.00 0.01 15 1 0.40 0.40 0.09 0.04 0.07 -0.00 -0.01 -0.00 -0.01 16 6 0.00 0.07 -0.03 0.00 0.02 -0.01 -0.12 -0.03 -0.05 17 1 0.13 -0.03 0.18 0.03 -0.01 0.06 0.55 -0.08 0.06 18 1 -0.10 -0.05 -0.10 -0.01 -0.01 -0.03 0.46 0.22 0.03 19 1 0.10 -0.14 0.09 0.03 -0.06 0.03 0.34 0.19 0.42 20 1 0.54 0.26 0.13 0.17 0.04 0.00 -0.00 -0.03 -0.01 34 35 36 A A A Frequencies -- 1436.0391 1483.9218 1506.5987 Red. masses -- 1.2823 1.8490 1.5703 Frc consts -- 1.5581 2.3989 2.1000 IR Inten -- 3.4677 1.6073 16.7866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.06 0.04 0.01 2 6 0.01 0.01 0.01 -0.05 0.05 -0.00 -0.09 -0.08 -0.02 3 6 0.00 0.01 0.00 0.16 -0.01 -0.01 0.05 0.00 -0.00 4 6 0.02 -0.03 -0.03 -0.02 -0.02 -0.01 -0.01 0.08 0.05 5 6 -0.01 -0.00 -0.01 -0.08 -0.08 0.03 -0.04 -0.11 -0.04 6 6 -0.01 -0.03 0.04 0.07 0.12 -0.07 0.01 0.03 0.01 7 1 0.08 0.15 -0.13 -0.13 -0.22 0.29 0.04 0.08 -0.04 8 6 -0.01 0.07 -0.11 -0.01 -0.05 -0.01 0.02 -0.02 -0.03 9 1 0.25 -0.15 0.40 -0.11 0.17 0.14 -0.07 0.24 0.26 10 1 0.03 -0.45 0.34 0.04 -0.07 0.00 -0.24 -0.12 0.14 11 1 -0.10 -0.11 0.45 0.19 0.18 0.10 0.09 0.09 -0.06 12 1 0.06 0.14 0.02 0.06 0.05 0.12 0.17 0.11 0.06 13 1 -0.05 0.11 0.11 -0.20 0.30 0.19 0.03 -0.00 -0.07 14 1 -0.08 0.02 0.03 -0.53 0.09 0.07 0.12 0.00 -0.04 15 1 -0.02 -0.01 -0.03 -0.14 -0.02 0.03 0.15 0.16 0.14 16 6 0.04 0.02 0.01 -0.01 0.03 -0.00 0.00 -0.04 0.02 17 1 -0.16 0.02 0.01 -0.09 -0.00 0.06 0.24 0.09 -0.29 18 1 -0.13 -0.06 -0.01 0.17 -0.06 -0.11 -0.32 -0.07 0.06 19 1 -0.10 -0.09 -0.12 0.06 -0.23 0.09 -0.05 0.49 -0.10 20 1 0.07 0.03 0.01 -0.04 0.01 0.06 -0.18 -0.01 0.05 37 38 39 A A A Frequencies -- 1517.5511 1520.4595 1531.5426 Red. masses -- 1.1140 1.0763 1.4370 Frc consts -- 1.5116 1.4660 1.9860 IR Inten -- 3.0984 3.9024 7.0935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.01 -0.02 -0.01 0.06 0.05 -0.00 2 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.04 -0.04 -0.01 3 6 -0.00 0.01 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.01 4 6 0.02 -0.04 -0.03 0.01 -0.03 -0.02 -0.03 0.10 0.07 5 6 -0.01 0.01 0.02 0.00 0.02 0.01 -0.02 -0.08 -0.05 6 6 0.01 0.02 -0.02 0.01 -0.00 -0.01 -0.02 0.01 0.02 7 1 -0.03 -0.08 0.08 -0.04 -0.03 0.03 0.08 0.10 -0.08 8 6 -0.04 -0.00 0.02 0.03 -0.01 -0.01 -0.02 0.00 -0.00 9 1 0.00 -0.18 -0.30 -0.04 0.19 0.24 -0.01 -0.09 -0.20 10 1 0.48 -0.00 -0.13 -0.36 0.00 0.09 0.37 -0.07 -0.04 11 1 0.06 0.07 0.28 -0.01 -0.01 -0.24 0.08 0.09 0.27 12 1 -0.03 0.02 0.02 -0.04 -0.02 -0.00 0.13 0.06 0.02 13 1 -0.06 0.11 0.10 -0.02 0.03 0.04 0.08 -0.11 -0.15 14 1 -0.06 0.02 0.03 -0.05 0.01 0.01 0.12 -0.03 -0.04 15 1 -0.00 0.01 -0.02 -0.03 -0.02 -0.03 0.04 0.04 0.08 16 6 0.02 -0.03 -0.00 0.01 -0.01 -0.04 -0.01 0.00 -0.04 17 1 0.29 -0.03 0.01 0.08 -0.22 0.47 -0.19 -0.19 0.42 18 1 -0.34 0.15 0.24 -0.12 0.42 0.38 0.21 0.29 0.18 19 1 -0.11 0.42 -0.17 -0.17 0.02 -0.22 -0.10 -0.32 -0.08 20 1 0.04 0.01 0.01 0.05 0.02 0.00 -0.21 -0.05 0.00 40 41 42 A A A Frequencies -- 1540.2773 1564.4648 1633.0614 Red. masses -- 1.2454 2.4085 4.7665 Frc consts -- 1.7408 3.4732 7.4896 IR Inten -- 2.8738 1.0582 7.6417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.05 -0.08 -0.01 0.12 0.16 0.03 2 6 0.05 0.00 0.00 0.01 0.10 0.01 -0.24 -0.22 -0.04 3 6 -0.10 0.02 0.02 0.17 -0.08 -0.05 0.18 0.09 0.00 4 6 0.05 -0.03 -0.04 -0.13 0.08 0.10 -0.02 -0.19 -0.09 5 6 -0.00 0.01 0.01 0.09 0.08 -0.05 0.11 0.26 0.06 6 6 -0.00 -0.03 -0.00 -0.07 -0.11 0.05 -0.08 -0.12 0.02 7 1 0.02 0.02 -0.05 0.06 0.15 -0.22 -0.02 -0.07 -0.05 8 6 -0.02 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 9 1 -0.33 0.49 0.01 -0.17 0.25 -0.09 -0.08 0.09 -0.09 10 1 0.18 -0.28 0.16 0.10 -0.16 0.11 0.08 -0.07 0.04 11 1 0.43 0.49 0.06 0.19 0.23 0.00 0.09 0.10 0.00 12 1 -0.01 0.05 -0.00 -0.09 -0.26 -0.14 -0.21 -0.23 -0.08 13 1 0.03 0.03 0.04 0.05 -0.29 -0.21 -0.19 0.14 0.22 14 1 0.19 -0.03 -0.00 -0.39 -0.01 0.01 -0.22 0.17 0.04 15 1 0.05 -0.01 -0.04 -0.26 -0.15 -0.08 0.27 0.28 0.17 16 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 17 1 -0.05 0.01 -0.01 0.14 0.02 -0.05 -0.14 -0.03 0.04 18 1 0.06 -0.03 -0.04 -0.14 -0.02 0.01 0.11 0.04 0.01 19 1 0.03 -0.07 0.04 0.01 0.15 -0.01 -0.02 -0.11 -0.01 20 1 0.02 -0.05 -0.06 0.16 0.03 0.02 -0.28 -0.06 -0.04 43 44 45 A A A Frequencies -- 3021.4942 3026.8740 3077.9011 Red. masses -- 1.0474 1.0409 1.0966 Frc consts -- 5.6336 5.6187 6.1211 IR Inten -- 43.8886 44.5467 25.5722 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 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.01 0.03 0.03 0.01 0.02 0.02 8 6 -0.00 0.00 -0.00 -0.02 0.04 -0.03 -0.08 0.01 0.03 9 1 -0.02 -0.01 0.01 -0.42 -0.25 0.11 0.63 0.41 -0.16 10 1 0.00 0.01 0.01 0.07 0.23 0.26 -0.07 -0.16 -0.18 11 1 0.03 -0.03 -0.00 0.60 -0.50 -0.06 0.44 -0.38 -0.04 12 1 0.00 0.00 -0.00 -0.01 0.00 0.01 -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 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 16 6 -0.06 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.01 0.31 0.14 0.00 -0.02 -0.01 0.00 0.03 0.01 18 1 0.05 -0.22 0.26 -0.00 0.01 -0.01 0.00 -0.02 0.02 19 1 0.64 -0.06 -0.59 -0.03 0.00 0.03 -0.02 0.00 0.02 20 1 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 46 47 48 A A A Frequencies -- 3087.7210 3096.1532 3096.9696 Red. masses -- 1.0878 1.0836 1.0851 Frc consts -- 6.1103 6.1201 6.1321 IR Inten -- 18.6448 11.5895 22.9221 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 -0.01 0.01 -0.00 0.05 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 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 -0.02 0.00 0.04 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.00 -0.01 -0.01 7 1 -0.01 -0.02 -0.03 0.19 0.48 0.59 0.04 0.09 0.11 8 6 0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 1 -0.03 -0.02 0.01 -0.07 -0.04 0.02 -0.01 -0.00 0.00 10 1 0.01 0.01 0.01 -0.04 -0.12 -0.14 -0.01 -0.02 -0.03 11 1 -0.02 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 12 1 -0.01 0.00 0.01 0.28 -0.04 -0.48 0.03 -0.00 -0.06 13 1 0.00 0.00 -0.00 -0.07 -0.04 0.01 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.01 0.04 0.01 -0.02 -0.14 -0.04 15 1 -0.03 0.03 -0.01 0.10 -0.12 0.03 -0.63 0.72 -0.16 16 6 0.02 -0.03 -0.08 0.00 -0.00 -0.00 0.00 0.01 -0.00 17 1 0.02 0.71 0.28 0.00 0.03 0.01 -0.00 -0.07 -0.03 18 1 0.09 -0.31 0.32 0.00 -0.01 0.01 0.01 -0.03 0.03 19 1 -0.33 0.02 0.29 -0.01 0.00 0.01 -0.01 0.00 0.01 20 1 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 3115.5439 3121.4299 3133.0163 Red. masses -- 1.0893 1.1020 1.1000 Frc consts -- 6.2298 6.3263 6.3617 IR Inten -- 27.6210 21.5775 32.7455 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 -0.00 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 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.03 -0.00 -0.06 0.00 0.00 -0.00 0.01 0.00 -0.01 6 6 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 7 1 0.12 0.31 0.38 0.00 0.00 0.01 0.08 0.20 0.25 8 6 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.03 -0.07 -0.05 9 1 -0.09 -0.05 0.02 -0.00 -0.00 0.00 0.31 0.18 -0.09 10 1 -0.05 -0.17 -0.20 0.00 0.00 0.00 0.17 0.53 0.63 11 1 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.12 0.08 0.00 12 1 -0.39 0.05 0.68 -0.01 0.00 0.02 -0.06 0.01 0.10 13 1 0.15 0.10 -0.03 0.00 0.00 -0.00 0.05 0.03 -0.01 14 1 -0.00 -0.02 -0.01 0.00 0.02 0.00 -0.00 -0.01 -0.00 15 1 0.02 -0.02 0.01 0.05 -0.06 0.01 0.00 -0.01 0.00 16 6 0.00 -0.00 0.00 -0.01 0.08 -0.04 0.00 -0.00 -0.00 17 1 0.00 0.02 0.01 -0.01 -0.50 -0.22 0.00 0.01 0.00 18 1 -0.00 0.01 -0.01 0.15 -0.53 0.61 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.08 0.03 0.07 0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3147.0045 3166.9798 3278.6004 Red. masses -- 1.0864 1.0922 1.0850 Frc consts -- 6.3392 6.4542 6.8714 IR Inten -- 21.1595 44.3472 2.6514 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 -0.02 0.05 -0.06 2 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.02 -0.00 -0.00 0.00 4 6 0.05 0.04 -0.01 -0.05 -0.03 0.01 0.00 -0.00 -0.00 5 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.01 0.03 0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 12 1 -0.08 0.01 0.15 0.05 -0.01 -0.09 0.00 -0.00 0.00 13 1 -0.60 -0.40 0.11 0.53 0.36 -0.10 -0.00 0.00 -0.00 14 1 0.11 0.62 0.16 0.12 0.71 0.18 0.00 0.01 0.00 15 1 -0.07 0.08 -0.02 -0.07 0.07 -0.02 0.01 -0.01 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 18 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.03 0.03 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.26 -0.65 0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 736.445565 950.236149 1403.704606 X 0.999925 0.008094 0.009237 Y -0.007933 0.999818 -0.017333 Z -0.009375 0.017259 0.999807 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11761 0.09115 0.06170 Rotational constants (GHZ): 2.45061 1.89926 1.28570 1 imaginary frequencies ignored. Zero-point vibrational energy 461347.6 (Joules/Mol) 110.26473 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.94 158.11 290.91 340.48 392.95 (Kelvin) 480.02 546.03 591.33 606.69 798.02 890.94 1056.42 1141.16 1188.99 1206.13 1266.32 1300.14 1405.14 1409.93 1432.28 1472.81 1509.10 1549.99 1582.02 1631.67 1655.70 1746.91 1805.65 1852.52 1940.06 2036.16 2059.54 2066.14 2135.03 2167.66 2183.42 2187.60 2203.55 2216.12 2250.92 2349.61 4347.26 4355.00 4428.41 4442.54 4454.67 4455.85 4482.57 4491.04 4507.71 4527.84 4556.58 4717.17 Zero-point correction= 0.175718 (Hartree/Particle) Thermal correction to Energy= 0.184018 Thermal correction to Enthalpy= 0.184962 Thermal correction to Gibbs Free Energy= 0.142991 Sum of electronic and zero-point Energies= -311.799471 Sum of electronic and thermal Energies= -311.791171 Sum of electronic and thermal Enthalpies= -311.790227 Sum of electronic and thermal Free Energies= -311.832198 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.473 31.380 88.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 28.376 Vibrational 113.696 25.418 20.009 Vibration 1 0.598 1.967 4.091 Vibration 2 0.606 1.941 3.271 Vibration 3 0.639 1.837 2.113 Vibration 4 0.656 1.785 1.828 Vibration 5 0.676 1.723 1.576 Vibration 6 0.715 1.608 1.242 Vibration 7 0.750 1.514 1.041 Vibration 8 0.775 1.446 0.923 Vibration 9 0.784 1.423 0.886 Vibration 10 0.910 1.130 0.535 Vibration 11 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.169285D-65 -65.771383 -151.444205 Total V=0 0.113039D+16 15.053229 34.661341 Vib (Bot) 0.108017D-78 -78.966508 -181.827104 Vib (Bot) 1 0.285395D+01 0.455446 1.048704 Vib (Bot) 2 0.186374D+01 0.270386 0.622587 Vib (Bot) 3 0.985333D+00 -0.006417 -0.014775 Vib (Bot) 4 0.829851D+00 -0.081000 -0.186509 Vib (Bot) 5 0.706491D+00 -0.150894 -0.347445 Vib (Bot) 6 0.558788D+00 -0.252753 -0.581984 Vib (Bot) 7 0.476582D+00 -0.321863 -0.741116 Vib (Bot) 8 0.430155D+00 -0.366375 -0.843609 Vib (Bot) 9 0.415881D+00 -0.381030 -0.877355 Vib (Bot) 10 0.281671D+00 -0.550258 -1.267015 Vib (Bot) 11 0.236354D+00 -0.626437 -1.442425 Vib (V=0) 0.721280D+02 1.858104 4.278443 Vib (V=0) 1 0.339742D+01 0.531149 1.223015 Vib (V=0) 2 0.242965D+01 0.385543 0.887746 Vib (V=0) 3 0.160494D+01 0.205458 0.473083 Vib (V=0) 4 0.146884D+01 0.166975 0.384474 Vib (V=0) 5 0.136552D+01 0.135299 0.311537 Vib (V=0) 6 0.124983D+01 0.096851 0.223007 Vib (V=0) 7 0.119075D+01 0.075819 0.174580 Vib (V=0) 8 0.115957D+01 0.064297 0.148050 Vib (V=0) 9 0.115035D+01 0.060831 0.140068 Vib (V=0) 10 0.107388D+01 0.030956 0.071279 Vib (V=0) 11 0.105305D+01 0.022449 0.051690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.354789D+06 5.549970 12.779277 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001078 -0.000007218 -0.000002025 2 6 0.000004966 0.000004213 0.000000349 3 6 -0.000000448 0.000005491 -0.000000263 4 6 0.000004892 0.000007216 0.000001997 5 6 -0.000003008 0.000006238 -0.000001241 6 6 -0.000004606 -0.000004068 0.000002608 7 1 0.000001471 -0.000000091 0.000000002 8 6 0.000003536 0.000000394 0.000000216 9 1 0.000001010 -0.000000297 -0.000000133 10 1 0.000000360 -0.000000491 0.000000187 11 1 0.000000418 -0.000000405 0.000000423 12 1 0.000000956 0.000000176 0.000000780 13 1 -0.000003813 -0.000009919 -0.000000184 14 1 -0.000001528 -0.000003604 0.000000325 15 1 -0.000000012 0.000000486 -0.000000236 16 6 -0.000002443 0.000002137 -0.000000656 17 1 0.000000458 0.000000589 -0.000000032 18 1 -0.000000033 0.000000253 -0.000000952 19 1 -0.000000030 0.000000125 -0.000001101 20 1 -0.000001070 -0.000001224 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009919 RMS 0.000002793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010936 RMS 0.000002628 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11627 0.00080 0.00532 0.01153 0.01748 Eigenvalues --- 0.01879 0.02153 0.02426 0.02636 0.02705 Eigenvalues --- 0.03066 0.04567 0.05937 0.06044 0.06205 Eigenvalues --- 0.06306 0.09915 0.11230 0.11752 0.11908 Eigenvalues --- 0.12322 0.12401 0.12467 0.12693 0.13004 Eigenvalues --- 0.13887 0.14899 0.15287 0.17082 0.17401 Eigenvalues --- 0.18914 0.20283 0.26318 0.28169 0.30781 Eigenvalues --- 0.31087 0.32554 0.32812 0.33802 0.33859 Eigenvalues --- 0.34179 0.34239 0.34362 0.34642 0.34707 Eigenvalues --- 0.35181 0.35267 0.36001 0.38556 0.45217 Eigenvalues --- 0.47596 0.48808 0.58664 1.28599 Eigenvectors required to have negative eigenvalues: D3 D24 D4 D26 A17 1 0.35129 -0.34899 0.33452 -0.28950 0.21249 A7 A10 R1 R10 D1 1 0.18648 0.17249 -0.17162 -0.17117 0.14565 Angle between quadratic step and forces= 56.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025018 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64795 0.00000 0.00000 0.00001 0.00001 2.64795 R2 2.85878 0.00000 0.00000 0.00001 0.00001 2.85878 R3 2.03615 -0.00000 0.00000 -0.00000 -0.00000 2.03614 R4 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R5 2.06792 -0.00000 0.00000 0.00000 0.00000 2.06793 R6 2.65811 -0.00000 0.00000 0.00000 0.00000 2.65811 R7 2.05878 -0.00000 0.00000 -0.00000 -0.00000 2.05878 R8 2.63875 -0.00000 0.00000 -0.00001 -0.00001 2.63873 R9 2.05929 -0.00000 0.00000 -0.00000 -0.00000 2.05929 R10 2.65122 -0.00000 0.00000 -0.00002 -0.00002 2.65121 R11 2.06580 0.00000 0.00000 -0.00000 -0.00000 2.06580 R12 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 R13 2.87278 0.00000 0.00000 0.00000 0.00000 2.87278 R14 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 R15 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 R16 2.07775 -0.00000 0.00000 -0.00000 -0.00000 2.07775 R17 2.07113 -0.00000 0.00000 -0.00000 -0.00000 2.07113 R18 2.06931 -0.00000 0.00000 -0.00000 -0.00000 2.06931 R19 2.07955 -0.00000 0.00000 -0.00000 -0.00000 2.07954 A1 2.09858 -0.00000 0.00000 -0.00002 -0.00002 2.09856 A2 2.04039 0.00000 0.00000 0.00005 0.00005 2.04044 A3 1.98264 -0.00000 0.00000 -0.00003 -0.00003 1.98261 A4 2.21244 0.00001 0.00000 0.00010 0.00010 2.21254 A5 2.04743 -0.00001 0.00000 -0.00005 -0.00005 2.04738 A6 2.00793 -0.00001 0.00000 -0.00007 -0.00007 2.00787 A7 2.16973 0.00000 0.00000 0.00000 0.00000 2.16973 A8 2.04036 -0.00000 0.00000 -0.00004 -0.00004 2.04032 A9 2.01808 0.00000 0.00000 -0.00000 -0.00000 2.01808 A10 2.15252 -0.00000 0.00000 -0.00002 -0.00002 2.15250 A11 2.01906 0.00000 0.00000 0.00001 0.00001 2.01907 A12 2.06055 -0.00000 0.00000 -0.00003 -0.00003 2.06052 A13 2.17817 0.00000 0.00000 0.00001 0.00001 2.17818 A14 2.02824 -0.00000 0.00000 -0.00000 -0.00000 2.02824 A15 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06574 A16 2.01174 0.00000 0.00000 0.00001 0.00001 2.01174 A17 2.09089 -0.00000 0.00000 -0.00002 -0.00002 2.09088 A18 1.95756 0.00000 0.00000 0.00001 0.00001 1.95758 A19 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A20 1.95128 -0.00000 0.00000 0.00000 0.00000 1.95128 A21 1.90283 0.00000 0.00000 -0.00000 -0.00000 1.90283 A22 1.90156 0.00000 0.00000 -0.00000 -0.00000 1.90156 A23 1.86572 -0.00000 0.00000 -0.00000 -0.00000 1.86571 A24 1.87221 0.00000 0.00000 0.00001 0.00001 1.87221 A25 1.93679 -0.00000 0.00000 -0.00002 -0.00002 1.93678 A26 1.95159 0.00000 0.00000 0.00001 0.00001 1.95160 A27 1.94547 0.00000 0.00000 0.00001 0.00001 1.94547 A28 1.88044 -0.00000 0.00000 -0.00000 -0.00000 1.88043 A29 1.86269 -0.00000 0.00000 -0.00000 -0.00000 1.86268 A30 1.88307 -0.00000 0.00000 0.00000 0.00000 1.88307 D1 2.72619 -0.00000 0.00000 -0.00017 -0.00017 2.72602 D2 -0.21760 0.00000 0.00000 -0.00006 -0.00006 -0.21766 D3 -1.03278 -0.00000 0.00000 -0.00017 -0.00017 -1.03295 D4 2.30662 0.00000 0.00000 -0.00006 -0.00006 2.30656 D5 -2.70005 -0.00000 0.00000 0.00004 0.00004 -2.70001 D6 -0.59994 -0.00000 0.00000 0.00003 0.00003 -0.59991 D7 1.50956 -0.00000 0.00000 0.00005 0.00005 1.50961 D8 1.03996 0.00000 0.00000 0.00001 0.00001 1.03997 D9 3.14007 -0.00000 0.00000 0.00001 0.00001 3.14007 D10 -1.03362 0.00000 0.00000 0.00002 0.00002 -1.03360 D11 -0.55080 0.00000 0.00000 0.00011 0.00011 -0.55068 D12 2.95736 0.00001 0.00000 0.00024 0.00024 2.95759 D13 2.39684 0.00000 0.00000 0.00001 0.00001 2.39685 D14 -0.37819 0.00000 0.00000 0.00013 0.00013 -0.37806 D15 0.06897 0.00001 0.00000 0.00017 0.00017 0.06913 D16 -2.72742 0.00001 0.00000 0.00030 0.00030 -2.72712 D17 2.84819 0.00000 0.00000 0.00004 0.00004 2.84823 D18 0.05181 0.00000 0.00000 0.00017 0.00017 0.05198 D19 0.62826 0.00000 0.00000 -0.00009 -0.00009 0.62817 D20 -2.35111 0.00000 0.00000 -0.00011 -0.00011 -2.35123 D21 -2.86619 -0.00000 0.00000 -0.00022 -0.00022 -2.86641 D22 0.43762 -0.00000 0.00000 -0.00024 -0.00024 0.43738 D23 -2.75446 -0.00000 0.00000 -0.00012 -0.00012 -2.75458 D24 1.10848 0.00000 0.00000 -0.00013 -0.00013 1.10835 D25 0.22172 -0.00000 0.00000 -0.00010 -0.00010 0.22162 D26 -2.19852 0.00000 0.00000 -0.00011 -0.00011 -2.19863 D27 -2.87504 -0.00000 0.00000 -0.00008 -0.00008 -2.87512 D28 -0.72687 -0.00000 0.00000 -0.00008 -0.00008 -0.72695 D29 1.34016 -0.00000 0.00000 -0.00007 -0.00007 1.34008 D30 0.96740 0.00000 0.00000 -0.00009 -0.00009 0.96731 D31 3.11557 0.00000 0.00000 -0.00009 -0.00009 3.11548 D32 -1.10058 0.00000 0.00000 -0.00008 -0.00008 -1.10067 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-4.933384D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4012 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5128 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0775 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3991 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0943 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4066 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0895 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,6) 1.403 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0932 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R13 R(6,8) 1.5202 -DE/DX = 0.0 ! ! R14 R(8,9) 1.097 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0995 -DE/DX = 0.0 ! ! R17 R(16,17) 1.096 -DE/DX = 0.0 ! ! R18 R(16,18) 1.095 -DE/DX = 0.0 ! ! R19 R(16,19) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.2395 -DE/DX = 0.0 ! ! A2 A(2,1,20) 116.9057 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.5967 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7635 -DE/DX = 0.0 ! ! A5 A(1,2,15) 117.3093 -DE/DX = 0.0 ! ! A6 A(3,2,15) 115.0461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.3162 -DE/DX = 0.0 ! ! A8 A(2,3,14) 116.9038 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.6274 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.3303 -DE/DX = 0.0 ! ! A11 A(3,4,13) 115.6836 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.0609 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.8001 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.2098 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.3585 -DE/DX = 0.0 ! ! A16 A(5,6,7) 115.264 -DE/DX = 0.0 ! ! A17 A(5,6,8) 119.7993 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.1601 -DE/DX = 0.0 ! ! A19 A(6,8,9) 112.642 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.7998 -DE/DX = 0.0 ! ! A21 A(6,8,11) 109.0243 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.9514 -DE/DX = 0.0 ! ! A23 A(9,8,11) 106.8978 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.2697 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.97 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.8181 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.467 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.741 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.724 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.8917 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 156.1992 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -12.4673 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.1737 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 132.1599 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -154.7015 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -34.374 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 86.4914 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 59.5851 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 179.9126 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -59.222 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5583 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 169.444 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 137.329 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -21.6688 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 3.9514 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -156.2698 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 163.1895 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 2.9683 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 35.9969 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -134.7089 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -164.2204 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 25.0739 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -157.819 -DE/DX = 0.0 ! ! D24 D(4,5,6,8) 63.5114 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 12.7036 -DE/DX = 0.0 ! ! D26 D(12,5,6,8) -125.966 -DE/DX = 0.0 ! ! D27 D(5,6,8,9) -164.7277 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -41.6467 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 76.7854 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 55.4281 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 178.509 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -63.0589 -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 0.228556D+00 0.580931D+00 0.193778D+01 x -0.696000D-01 -0.176906D+00 -0.590093D+00 y -0.655125D-01 -0.166516D+00 -0.555438D+00 z -0.207610D+00 -0.527691D+00 -0.176019D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.895501D+02 0.132700D+02 0.147648D+02 aniso 0.477998D+02 0.708319D+01 0.788112D+01 xx 0.106300D+03 0.157520D+02 0.175265D+02 yx -0.100398D+02 -0.148774D+01 -0.165533D+01 yy 0.600708D+02 0.890157D+01 0.990434D+01 zx 0.209450D+01 0.310373D+00 0.345337D+00 zy 0.779664D+00 0.115534D+00 0.128549D+00 zz 0.102280D+03 0.151563D+02 0.168636D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01718598 0.03375573 0.00022487 6 -0.79581564 0.82652352 -2.40328700 6 0.75375188 1.29926836 -4.49269248 6 3.24440061 2.21430132 -4.33474623 6 4.50089963 2.61144939 -2.04859908 6 4.24072537 1.08794795 0.10551849 1 4.74295048 1.99508136 1.89338793 6 5.06506379 -1.66259207 0.01688710 1 4.31998306 -2.77047931 1.60261147 1 4.51358906 -2.57277717 -1.75603319 1 7.13731477 -1.75282249 0.13803976 1 5.53320621 4.39210694 -1.87220924 1 3.94406311 3.19120075 -6.00711286 1 -0.18423746 1.57833642 -6.30401096 1 -2.75513943 1.45596247 -2.60618026 6 -1.65103079 0.55478046 2.28751205 1 -0.50960868 0.61949473 4.01451349 1 -2.65009204 2.35954329 2.12399782 1 -3.07122331 -0.93882469 2.56446830 1 0.99426513 -1.73025005 0.10583495 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.228556D+00 0.580931D+00 0.193778D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.228556D+00 0.580931D+00 0.193778D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.895501D+02 0.132700D+02 0.147648D+02 aniso 0.477998D+02 0.708319D+01 0.788112D+01 xx 0.105512D+03 0.156353D+02 0.173966D+02 yx 0.824813D+01 0.122225D+01 0.135993D+01 yy 0.641415D+02 0.950479D+01 0.105755D+02 zx -0.635549D+00 -0.941786D-01 -0.104788D+00 zy -0.140839D+02 -0.208702D+01 -0.232212D+01 zz 0.989965D+02 0.146698D+02 0.163223D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene opening\\0,1\C,-0.0078717 126,-0.0167118524,0.0077814646\C,0.0066201688,-0.0347509682,1.40882269 8\C,1.1349102124,0.0052716323,2.2351595629\C,2.3855546729,-0.542337635 5,1.8966750059\C,2.6593659669,-1.1206297949,0.6555303801\C,2.144376817 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KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 20 minutes 21.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:37:45 2021.