Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557175/Gau-3224.inp" -scrdir="/scratch/webmo-13362/557175/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3225. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision 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 FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- C8H122 E,4Z,6Z-octa-2,4,6-triene reactive conformer --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50676 B2 1.34523 B3 1.34465 B4 1.34452 B5 1.3446 B6 1.34261 B7 1.50672 B8 1.11381 B9 1.11368 B10 1.11376 B11 1.10132 B12 1.10384 B13 1.10578 B14 1.10597 B15 1.10567 B16 1.10533 B17 1.11356 B18 1.11107 B19 1.11392 A1 128.87797 A2 131.61208 A3 133.36602 A4 131.09164 A5 127.20532 A6 123.69749 A7 110.10727 A8 112.73589 A9 109.92224 A10 121.02725 A11 116.77917 A12 115.12292 A13 113.32933 A14 113.10591 A15 117.1681 A16 111.29818 A17 113.78368 A18 108.99621 D1 7.51629 D2 22.57365 D3 24.16284 D4 10.71033 D5 176.60061 D6 -118.1182 D7 2.40794 D8 122.57312 D9 -0.66533 D10 -176.92384 D11 -164.131 D12 -156.41748 D13 -164.64351 D14 178.24049 D15 -119.62454 D16 5.41624 D17 122.62431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 estimate D2E/DX2 ! ! R2 R(1,18) 1.1136 estimate D2E/DX2 ! ! R3 R(1,19) 1.1111 estimate D2E/DX2 ! ! R4 R(1,20) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.3452 estimate D2E/DX2 ! ! R6 R(2,17) 1.1053 estimate D2E/DX2 ! ! R7 R(3,4) 1.3446 estimate D2E/DX2 ! ! R8 R(3,16) 1.1057 estimate D2E/DX2 ! ! R9 R(4,5) 1.3445 estimate D2E/DX2 ! ! R10 R(4,15) 1.106 estimate D2E/DX2 ! ! R11 R(5,6) 1.3446 estimate D2E/DX2 ! ! R12 R(5,14) 1.1058 estimate D2E/DX2 ! ! R13 R(6,7) 1.3426 estimate D2E/DX2 ! ! R14 R(6,13) 1.1038 estimate D2E/DX2 ! ! R15 R(7,8) 1.5067 estimate D2E/DX2 ! ! R16 R(7,12) 1.1013 estimate D2E/DX2 ! ! R17 R(8,9) 1.1138 estimate D2E/DX2 ! ! R18 R(8,10) 1.1137 estimate D2E/DX2 ! ! R19 R(8,11) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,18) 111.2982 estimate D2E/DX2 ! ! A2 A(2,1,19) 113.7837 estimate D2E/DX2 ! ! A3 A(2,1,20) 108.9962 estimate D2E/DX2 ! ! A4 A(18,1,19) 110.0618 estimate D2E/DX2 ! ! A5 A(18,1,20) 106.9762 estimate D2E/DX2 ! ! A6 A(19,1,20) 105.3275 estimate D2E/DX2 ! ! A7 A(1,2,3) 128.878 estimate D2E/DX2 ! ! A8 A(1,2,17) 113.3874 estimate D2E/DX2 ! ! A9 A(3,2,17) 117.1681 estimate D2E/DX2 ! ! A10 A(2,3,4) 131.6121 estimate D2E/DX2 ! ! A11 A(2,3,16) 113.1059 estimate D2E/DX2 ! ! A12 A(4,3,16) 114.8754 estimate D2E/DX2 ! ! A13 A(3,4,5) 133.366 estimate D2E/DX2 ! ! A14 A(3,4,15) 113.3025 estimate D2E/DX2 ! ! A15 A(5,4,15) 113.3293 estimate D2E/DX2 ! ! A16 A(4,5,6) 131.0916 estimate D2E/DX2 ! ! A17 A(4,5,14) 115.1229 estimate D2E/DX2 ! ! A18 A(6,5,14) 113.3393 estimate D2E/DX2 ! ! A19 A(5,6,7) 127.2053 estimate D2E/DX2 ! ! A20 A(5,6,13) 116.7792 estimate D2E/DX2 ! ! A21 A(7,6,13) 115.6144 estimate D2E/DX2 ! ! A22 A(6,7,8) 123.6975 estimate D2E/DX2 ! ! A23 A(6,7,12) 121.0272 estimate D2E/DX2 ! ! A24 A(8,7,12) 115.2239 estimate D2E/DX2 ! ! A25 A(7,8,9) 110.1073 estimate D2E/DX2 ! ! A26 A(7,8,10) 112.7359 estimate D2E/DX2 ! ! A27 A(7,8,11) 109.9222 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.8813 estimate D2E/DX2 ! ! A29 A(9,8,11) 108.3626 estimate D2E/DX2 ! ! A30 A(10,8,11) 107.6993 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -119.6245 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 69.3642 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 5.4162 estimate D2E/DX2 ! ! D4 D(19,1,2,17) -165.5951 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 122.6243 estimate D2E/DX2 ! ! D6 D(20,1,2,17) -48.387 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 7.5163 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -164.6435 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 178.2405 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 6.0807 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 22.5737 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -156.8461 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -165.3758 estimate D2E/DX2 ! ! D14 D(16,3,4,15) 15.2044 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 24.1628 estimate D2E/DX2 ! ! D16 D(3,4,5,14) -164.131 estimate D2E/DX2 ! ! D17 D(15,4,5,6) -156.4175 estimate D2E/DX2 ! ! D18 D(15,4,5,14) 15.2887 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 10.7103 estimate D2E/DX2 ! ! D20 D(4,5,6,13) -176.9238 estimate D2E/DX2 ! ! D21 D(14,5,6,7) -161.112 estimate D2E/DX2 ! ! D22 D(14,5,6,13) 11.2538 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 176.6006 estimate D2E/DX2 ! ! D24 D(5,6,7,12) -0.6653 estimate D2E/DX2 ! ! D25 D(13,6,7,8) 4.1584 estimate D2E/DX2 ! ! D26 D(13,6,7,12) -173.1076 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -118.1182 estimate D2E/DX2 ! ! D28 D(6,7,8,10) 2.4079 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 122.5731 estimate D2E/DX2 ! ! D30 D(12,7,8,9) 59.2921 estimate D2E/DX2 ! ! D31 D(12,7,8,10) 179.8182 estimate D2E/DX2 ! ! D32 D(12,7,8,11) -60.0166 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 91 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506761 3 6 0 1.047239 0.000000 2.351112 4 6 0 2.367987 0.131506 2.135675 5 6 0 3.091642 0.672188 1.139822 6 6 0 2.783559 1.620288 0.237518 7 6 0 1.703771 2.418195 0.234808 8 6 0 1.472615 3.508544 -0.779054 9 1 0 1.429575 4.499569 -0.272497 10 1 0 2.272947 3.554144 -1.552139 11 1 0 0.504538 3.340178 -1.303398 12 1 0 0.937041 2.338474 1.021373 13 1 0 3.551275 1.853667 -0.520518 14 1 0 4.158905 0.383264 1.124657 15 1 0 2.988156 -0.302799 2.941861 16 1 0 0.769496 -0.269319 3.386888 17 1 0 -1.002059 -0.158508 1.945517 18 1 0 -0.512852 0.901884 -0.404467 19 1 0 1.012168 -0.095968 -0.448075 20 1 0 -0.567840 -0.887078 -0.362587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506761 0.000000 3 C 2.573798 1.345228 0.000000 4 C 3.191514 2.453607 1.344649 0.000000 5 C 3.362928 3.185080 2.469543 1.344521 0.000000 6 C 3.229543 3.461865 3.179216 2.447891 1.344604 7 C 2.967429 3.219994 3.279854 3.046871 2.407027 8 C 3.883993 4.438854 4.721098 4.549915 3.787909 9 H 4.729066 5.045351 5.222607 5.075419 4.405220 10 H 4.495260 5.211055 5.419379 5.032242 4.027727 11 H 3.620800 4.394126 4.980638 5.059174 4.447539 12 H 2.718402 2.565561 2.692361 2.856568 2.726324 13 H 4.039625 4.489710 4.237043 3.379552 2.088991 14 H 4.325302 4.193970 3.366533 2.071938 1.105783 15 H 4.204201 3.328705 2.051300 1.105969 2.051500 16 H 3.483629 2.049277 1.105671 2.069147 3.365725 17 H 2.194147 1.105330 2.095055 3.387843 4.254127 18 H 1.113556 2.174674 3.292491 3.917274 3.928100 19 H 1.111065 2.203424 2.801051 2.926731 2.726847 20 H 1.113920 2.145650 3.280175 3.987218 4.252100 6 7 8 9 10 6 C 0.000000 7 C 1.342612 0.000000 8 C 2.513465 1.506722 0.000000 9 H 3.222367 2.159783 1.113815 0.000000 10 H 2.683915 2.192606 1.113675 1.800720 0.000000 11 H 3.244439 2.157380 1.113758 1.806278 1.798590 12 H 2.130692 1.101324 2.213017 2.566520 3.144116 13 H 1.103844 2.074242 2.669511 3.400577 2.364315 14 H 2.051541 3.310658 4.539565 5.132762 4.558131 15 H 3.324694 4.047417 5.537907 5.985316 5.965196 16 H 4.188747 4.246317 5.667601 6.047239 6.424424 17 H 4.517995 4.109433 5.195630 5.703518 6.061604 18 H 3.434323 2.760668 3.298041 4.090694 4.014014 19 H 2.559960 2.695488 3.648844 4.617793 4.016445 20 H 4.228343 4.054864 4.863989 5.745759 5.404586 11 12 13 14 15 11 H 0.000000 12 H 2.568080 0.000000 13 H 3.479256 3.073546 0.000000 14 H 5.290859 3.770135 2.288646 0.000000 15 H 6.120610 3.856380 4.117708 2.267943 0.000000 16 H 5.924311 3.524814 5.245302 4.126942 2.263100 17 H 5.006604 3.293792 5.555450 5.253844 4.115257 18 H 2.790777 2.489780 4.175702 4.942925 4.990615 19 H 3.577200 2.844543 3.202091 3.550367 3.929246 20 H 4.461481 3.818926 4.950124 5.115445 4.889363 16 17 18 19 20 16 H 0.000000 17 H 2.286534 0.000000 18 H 4.170193 2.624153 0.000000 19 H 3.846542 3.128947 1.822991 0.000000 20 H 4.028481 2.459005 1.790296 1.769065 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 0.708139 1.694108 0.824509 2 6 0 1.594663 1.169088 -0.274925 3 6 0 1.872602 -0.106653 -0.598770 4 6 0 1.367120 -1.271005 -0.155089 5 6 0 0.207629 -1.608590 0.435974 6 6 0 -0.999457 -1.016538 0.416515 7 6 0 -1.398668 -0.012899 -0.380947 8 6 0 -2.798581 0.544257 -0.386339 9 1 0 -3.265662 0.396484 -1.386630 10 1 0 -3.456306 0.062983 0.372638 11 1 0 -2.773267 1.636270 -0.168796 12 1 0 -0.713381 0.432584 -1.119081 13 1 0 -1.788190 -1.474685 1.038184 14 1 0 0.201361 -2.600221 0.925243 15 1 0 2.051097 -2.128086 -0.299147 16 1 0 2.750429 -0.204091 -1.263926 17 1 0 2.186032 1.957250 -0.775763 18 1 0 -0.127146 2.305154 0.413502 19 1 0 0.307953 0.902699 1.493829 20 1 0 1.306390 2.363050 1.484383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7562208 1.5913853 1.1663247 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 351.9635223813 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= 1.34D-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) = -311.988038564 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0088 ********************************************************************** 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 -- -10.18581 -10.18485 -10.18249 -10.18007 -10.17389 Alpha occ. eigenvalues -- -10.17366 -10.17188 -10.16957 -0.83129 -0.78653 Alpha occ. eigenvalues -- -0.74876 -0.70793 -0.65619 -0.60643 -0.55179 Alpha occ. eigenvalues -- -0.50322 -0.48275 -0.45274 -0.43831 -0.41399 Alpha occ. eigenvalues -- -0.40168 -0.39553 -0.38241 -0.36198 -0.34893 Alpha occ. eigenvalues -- -0.33684 -0.33293 -0.32086 -0.26770 -0.18368 Alpha virt. eigenvalues -- -0.04902 0.05458 0.08505 0.09876 0.11467 Alpha virt. eigenvalues -- 0.13739 0.14694 0.14770 0.16541 0.17171 Alpha virt. eigenvalues -- 0.18054 0.18794 0.20278 0.21511 0.22446 Alpha virt. eigenvalues -- 0.26021 0.27601 0.34778 0.36810 0.41367 Alpha virt. eigenvalues -- 0.43384 0.48531 0.49107 0.50957 0.53481 Alpha virt. eigenvalues -- 0.55005 0.58255 0.59855 0.60297 0.60951 Alpha virt. eigenvalues -- 0.62731 0.64417 0.65865 0.66729 0.68728 Alpha virt. eigenvalues -- 0.69308 0.71653 0.73434 0.74377 0.75340 Alpha virt. eigenvalues -- 0.79144 0.83963 0.84789 0.85227 0.85693 Alpha virt. eigenvalues -- 0.86736 0.86945 0.88744 0.90583 0.91384 Alpha virt. eigenvalues -- 0.92345 0.96004 0.97116 0.99771 1.01435 Alpha virt. eigenvalues -- 1.05779 1.08118 1.10298 1.12146 1.17600 Alpha virt. eigenvalues -- 1.19325 1.25342 1.27852 1.32560 1.36391 Alpha virt. eigenvalues -- 1.41016 1.49173 1.52462 1.53530 1.55947 Alpha virt. eigenvalues -- 1.60228 1.66177 1.67405 1.76995 1.80103 Alpha virt. eigenvalues -- 1.82928 1.86787 1.89668 1.92605 1.95208 Alpha virt. eigenvalues -- 1.99312 2.00683 2.04171 2.06426 2.11657 Alpha virt. eigenvalues -- 2.16184 2.18092 2.23131 2.25631 2.30046 Alpha virt. eigenvalues -- 2.30810 2.31932 2.36058 2.40698 2.44661 Alpha virt. eigenvalues -- 2.49264 2.50539 2.58014 2.65954 2.66649 Alpha virt. eigenvalues -- 2.74317 2.77924 2.90923 3.03675 3.05511 Alpha virt. eigenvalues -- 3.39932 4.13890 4.15827 4.17644 4.24222 Alpha virt. eigenvalues -- 4.32268 4.36395 4.51228 4.68060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146231 0.369457 -0.038353 -0.015190 0.000908 -0.004779 2 C 0.369457 4.929814 0.658300 -0.053086 -0.016438 0.000847 3 C -0.038353 0.658300 4.798810 0.475839 -0.043228 -0.016252 4 C -0.015190 -0.053086 0.475839 4.900539 0.613770 -0.057043 5 C 0.000908 -0.016438 -0.043228 0.613770 4.872057 0.475905 6 C -0.004779 0.000847 -0.016252 -0.057043 0.475905 4.814960 7 C -0.004634 -0.015114 0.001627 -0.024484 -0.041040 0.657125 8 C -0.001115 0.000380 0.000052 0.000423 0.006634 -0.016550 9 H 0.000051 -0.000069 -0.000000 0.000039 -0.000143 -0.001633 10 H 0.000009 -0.000008 -0.000004 0.000012 0.000329 -0.004313 11 H 0.000032 0.000236 0.000005 -0.000025 -0.000222 -0.001450 12 H -0.003034 0.010041 0.004031 0.002432 -0.013279 -0.039624 13 H 0.000178 -0.000136 -0.000020 0.008355 -0.039140 0.354469 14 H -0.000045 0.000012 0.007638 -0.039151 0.346769 -0.054065 15 H -0.000080 0.007125 -0.051417 0.345301 -0.038338 0.007729 16 H 0.007194 -0.050102 0.348565 -0.045136 0.007643 0.000158 17 H -0.063301 0.354827 -0.024505 0.007567 0.000015 -0.000056 18 H 0.356437 -0.030722 0.000344 0.000824 -0.000818 0.000794 19 H 0.376213 -0.029946 -0.007241 0.003911 0.003811 0.002143 20 H 0.358025 -0.026263 0.000563 -0.000081 0.000164 0.000383 7 8 9 10 11 12 1 C -0.004634 -0.001115 0.000051 0.000009 0.000032 -0.003034 2 C -0.015114 0.000380 -0.000069 -0.000008 0.000236 0.010041 3 C 0.001627 0.000052 -0.000000 -0.000004 0.000005 0.004031 4 C -0.024484 0.000423 0.000039 0.000012 -0.000025 0.002432 5 C -0.041040 0.006634 -0.000143 0.000329 -0.000222 -0.013279 6 C 0.657125 -0.016550 -0.001633 -0.004313 -0.001450 -0.039624 7 C 4.945595 0.356329 -0.031538 -0.036588 -0.033641 0.359454 8 C 0.356329 5.113662 0.360374 0.370704 0.364005 -0.053652 9 H -0.031538 0.360374 0.582312 -0.026955 -0.034308 -0.001297 10 H -0.036588 0.370704 -0.026955 0.565093 -0.029330 0.003988 11 H -0.033641 0.364005 -0.034308 -0.029330 0.581531 0.000221 12 H 0.359454 -0.053652 -0.001297 0.003988 0.000221 0.585829 13 H -0.063715 -0.012640 0.000383 0.007915 0.000057 0.006277 14 H 0.007918 -0.000259 0.000012 -0.000010 -0.000000 -0.000045 15 H 0.000016 0.000004 -0.000000 0.000000 -0.000000 0.000041 16 H -0.000185 -0.000002 -0.000000 0.000000 0.000000 0.000264 17 H 0.000065 -0.000008 0.000000 0.000000 0.000002 0.000004 18 H 0.008053 -0.000267 0.000068 -0.000002 0.000695 -0.002738 19 H -0.003490 -0.000124 -0.000001 -0.000013 0.000042 -0.000405 20 H 0.000391 0.000012 0.000000 0.000000 -0.000024 0.000278 13 14 15 16 17 18 1 C 0.000178 -0.000045 -0.000080 0.007194 -0.063301 0.356437 2 C -0.000136 0.000012 0.007125 -0.050102 0.354827 -0.030722 3 C -0.000020 0.007638 -0.051417 0.348565 -0.024505 0.000344 4 C 0.008355 -0.039151 0.345301 -0.045136 0.007567 0.000824 5 C -0.039140 0.346769 -0.038338 0.007643 0.000015 -0.000818 6 C 0.354469 -0.054065 0.007729 0.000158 -0.000056 0.000794 7 C -0.063715 0.007918 0.000016 -0.000185 0.000065 0.008053 8 C -0.012640 -0.000259 0.000004 -0.000002 -0.000008 -0.000267 9 H 0.000383 0.000012 -0.000000 -0.000000 0.000000 0.000068 10 H 0.007915 -0.000010 0.000000 0.000000 0.000000 -0.000002 11 H 0.000057 -0.000000 -0.000000 0.000000 0.000002 0.000695 12 H 0.006277 -0.000045 0.000041 0.000264 0.000004 -0.002738 13 H 0.638497 -0.010926 -0.000276 0.000005 0.000000 0.000047 14 H -0.010926 0.637747 -0.012737 -0.000256 0.000005 -0.000005 15 H -0.000276 -0.012737 0.634323 -0.011126 -0.000265 -0.000006 16 H 0.000005 -0.000256 -0.011126 0.639009 -0.012408 -0.000184 17 H 0.000000 0.000005 -0.000265 -0.012408 0.615853 0.000880 18 H 0.000047 -0.000005 -0.000006 -0.000184 0.000880 0.572910 19 H -0.000035 0.000080 -0.000026 0.000010 0.004374 -0.028122 20 H -0.000002 0.000002 0.000016 -0.000223 -0.003829 -0.030490 19 20 1 C 0.376213 0.358025 2 C -0.029946 -0.026263 3 C -0.007241 0.000563 4 C 0.003911 -0.000081 5 C 0.003811 0.000164 6 C 0.002143 0.000383 7 C -0.003490 0.000391 8 C -0.000124 0.000012 9 H -0.000001 0.000000 10 H -0.000013 0.000000 11 H 0.000042 -0.000024 12 H -0.000405 0.000278 13 H -0.000035 -0.000002 14 H 0.000080 0.000002 15 H -0.000026 0.000016 16 H 0.000010 -0.000223 17 H 0.004374 -0.003829 18 H -0.028122 -0.030490 19 H 0.535319 -0.029852 20 H -0.029852 0.580007 Mulliken charges: 1 1 C -0.484203 2 C -0.109154 3 C -0.114753 4 C -0.124815 5 C -0.135359 6 C -0.118746 7 C -0.082145 8 C -0.487961 9 H 0.152705 10 H 0.149173 11 H 0.152173 12 H 0.141216 13 H 0.110706 14 H 0.117318 15 H 0.119717 16 H 0.116774 17 H 0.120779 18 H 0.152302 19 H 0.173353 20 H 0.150921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007627 2 C 0.011625 3 C 0.002020 4 C -0.005098 5 C -0.018041 6 C -0.008040 7 C 0.059071 8 C -0.033910 Electronic spatial extent (au): = 1114.6365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3037 Y= 0.4619 Z= 0.0073 Tot= 0.5528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3186 YY= -47.7567 ZZ= -50.4384 XY= -0.1888 XZ= -1.2755 YZ= -1.0625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 1.0812 ZZ= -1.6005 XY= -0.1888 XZ= -1.2755 YZ= -1.0625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9712 YYY= 0.7317 ZZZ= 0.2419 XYY= 3.1268 XXY= -0.5171 XXZ= -3.7968 XZZ= -0.9861 YZZ= 0.6466 YYZ= 2.9427 XYZ= 2.4102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.8672 YYYY= -482.6494 ZZZZ= -163.6894 XXXY= 0.6666 XXXZ= -14.7537 YYYX= -1.6666 YYYZ= -6.5711 ZZZX= 2.3506 ZZZY= 0.1083 XXYY= -222.6182 XXZZ= -168.7152 YYZZ= -109.6696 XXYZ= -0.9909 YYXZ= -3.1392 ZZXY= 3.3013 N-N= 3.519635223813D+02 E-N=-1.425426456372D+03 KE= 3.092631238041D+02 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 0.003821135 -0.007937492 -0.004489259 2 6 -0.023376861 -0.011594258 -0.012704466 3 6 -0.085363670 -0.008246333 0.032835278 4 6 0.082661935 -0.014796681 0.013260895 5 6 0.049911815 -0.049168169 0.042778830 6 6 -0.010707133 0.062763849 -0.065579473 7 6 -0.011386326 0.018031969 -0.005812950 8 6 0.000818563 0.003210024 -0.001836906 9 1 -0.002397650 -0.006689037 -0.006663650 10 1 -0.007301470 -0.001500591 0.008620878 11 1 0.007600198 0.005421083 0.004279862 12 1 0.007123021 -0.001402417 -0.007284363 13 1 -0.006133225 -0.004028034 0.002257167 14 1 -0.007172000 0.003048709 0.005165293 15 1 -0.003583990 -0.002993975 -0.008863321 16 1 0.002034321 0.007190600 -0.005538125 17 1 0.009284382 0.001323967 -0.002548983 18 1 0.006792680 -0.006411361 0.000896088 19 1 -0.012716195 0.005010910 0.006771281 20 1 0.000090470 0.008767235 0.004455924 ------------------------------------------------------------------- Cartesian Forces: Max 0.085363670 RMS 0.023621451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106909824 RMS 0.018641110 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00677 0.00677 0.01597 0.01606 0.02813 Eigenvalues --- 0.02821 0.02822 0.02822 0.02823 0.02844 Eigenvalues --- 0.02848 0.02852 0.02863 0.06739 0.07044 Eigenvalues --- 0.07350 0.07445 0.15903 0.15944 0.15944 Eigenvalues --- 0.15950 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22003 0.22023 0.22027 0.22029 0.22034 Eigenvalues --- 0.31678 0.31682 0.32188 0.32199 0.32205 Eigenvalues --- 0.32214 0.32226 0.32488 0.33031 0.33051 Eigenvalues --- 0.33063 0.33099 0.33261 0.33536 0.56049 Eigenvalues --- 0.56176 0.56185 0.56204 0.56624 RFO step: Lambda=-5.58644824D-02 EMin= 6.76514997D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.33891151 RMS(Int)= 0.00750935 Iteration 2 RMS(Cart)= 0.02211937 RMS(Int)= 0.00007966 Iteration 3 RMS(Cart)= 0.00018432 RMS(Int)= 0.00002354 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84737 -0.00763 0.00000 -0.01873 -0.01873 2.82864 R2 2.10432 -0.00865 0.00000 -0.02090 -0.02090 2.08341 R3 2.09961 -0.01475 0.00000 -0.03541 -0.03541 2.06420 R4 2.10500 -0.00848 0.00000 -0.02052 -0.02052 2.08449 R5 2.54211 0.01732 0.00000 0.02569 0.02569 2.56780 R6 2.08877 -0.00962 0.00000 -0.02273 -0.02273 2.06604 R7 2.54102 0.10198 0.00000 0.15095 0.15095 2.69197 R8 2.08941 -0.00745 0.00000 -0.01762 -0.01762 2.07179 R9 2.54078 0.04073 0.00000 0.06025 0.06025 2.60103 R10 2.08998 -0.00729 0.00000 -0.01727 -0.01727 2.07271 R11 2.54093 0.10691 0.00000 0.15821 0.15821 2.69915 R12 2.08963 -0.00779 0.00000 -0.01843 -0.01843 2.07120 R13 2.53717 0.01462 0.00000 0.02148 0.02148 2.55865 R14 2.08596 -0.00667 0.00000 -0.01569 -0.01569 2.07027 R15 2.84729 -0.00245 0.00000 -0.00600 -0.00600 2.84129 R16 2.08120 -0.01006 0.00000 -0.02351 -0.02351 2.05769 R17 2.10481 -0.00889 0.00000 -0.02151 -0.02151 2.08330 R18 2.10454 -0.01129 0.00000 -0.02731 -0.02731 2.07723 R19 2.10470 -0.00944 0.00000 -0.02284 -0.02284 2.08186 A1 1.94252 0.00287 0.00000 0.00887 0.00887 1.95139 A2 1.98590 -0.00146 0.00000 -0.00591 -0.00591 1.97999 A3 1.90234 -0.00188 0.00000 -0.00502 -0.00501 1.89733 A4 1.92094 -0.00293 0.00000 -0.01720 -0.01721 1.90373 A5 1.86709 -0.00089 0.00000 -0.00459 -0.00457 1.86251 A6 1.83831 0.00438 0.00000 0.02478 0.02479 1.86310 A7 2.24934 0.00359 0.00000 0.01188 0.01188 2.26123 A8 1.97898 -0.00062 0.00000 -0.00095 -0.00095 1.97804 A9 2.04497 -0.00295 0.00000 -0.01087 -0.01087 2.03410 A10 2.29706 0.01403 0.00000 0.04634 0.04634 2.34341 A11 1.97407 -0.00676 0.00000 -0.02234 -0.02234 1.95173 A12 2.00495 -0.00724 0.00000 -0.02440 -0.02439 1.98056 A13 2.32768 0.02183 0.00000 0.07234 0.07234 2.40002 A14 1.97750 -0.01037 0.00000 -0.03385 -0.03385 1.94365 A15 1.97797 -0.01146 0.00000 -0.03849 -0.03849 1.93948 A16 2.28798 0.02541 0.00000 0.08376 0.08378 2.37176 A17 2.00927 -0.01581 0.00000 -0.05583 -0.05581 1.95347 A18 1.97814 -0.00960 0.00000 -0.02947 -0.02945 1.94869 A19 2.22015 0.01839 0.00000 0.06071 0.06071 2.28087 A20 2.03818 -0.00930 0.00000 -0.03122 -0.03121 2.00697 A21 2.01785 -0.00909 0.00000 -0.03032 -0.03032 1.98753 A22 2.15893 0.00225 0.00000 0.00741 0.00740 2.16633 A23 2.11232 -0.00277 0.00000 -0.01076 -0.01076 2.10156 A24 2.01104 0.00049 0.00000 0.00308 0.00307 2.01410 A25 1.92173 0.00421 0.00000 0.01737 0.01734 1.93907 A26 1.96761 -0.00345 0.00000 -0.01391 -0.01386 1.95376 A27 1.91850 0.00434 0.00000 0.01818 0.01815 1.93666 A28 1.88288 -0.00031 0.00000 -0.00092 -0.00087 1.88202 A29 1.89128 -0.00494 0.00000 -0.02231 -0.02242 1.86887 A30 1.87971 -0.00016 0.00000 0.00023 0.00029 1.87999 D1 -2.08784 0.00192 0.00000 0.02324 0.02323 -2.06461 D2 1.21063 0.00200 0.00000 0.02389 0.02387 1.23451 D3 0.09453 -0.00085 0.00000 0.00266 0.00266 0.09720 D4 -2.89018 -0.00076 0.00000 0.00330 0.00331 -2.88687 D5 2.14020 0.00248 0.00000 0.02671 0.02672 2.16692 D6 -0.84451 0.00256 0.00000 0.02736 0.02736 -0.81715 D7 0.13118 0.00150 0.00000 0.01654 0.01654 0.14773 D8 -2.87357 0.00207 0.00000 0.02343 0.02343 -2.85014 D9 3.11088 0.00161 0.00000 0.01671 0.01671 3.12759 D10 0.10613 0.00219 0.00000 0.02360 0.02360 0.12973 D11 0.39398 0.00821 0.00000 0.08979 0.08979 0.48377 D12 -2.73748 0.00821 0.00000 0.08989 0.08989 -2.64759 D13 -2.88635 0.00769 0.00000 0.08305 0.08305 -2.80330 D14 0.26537 0.00769 0.00000 0.08315 0.08315 0.34852 D15 0.42172 0.00213 0.00000 0.02483 0.02482 0.44654 D16 -2.86463 0.00071 0.00000 0.00621 0.00622 -2.85841 D17 -2.73000 0.00214 0.00000 0.02475 0.02474 -2.70526 D18 0.26684 0.00071 0.00000 0.00612 0.00613 0.27297 D19 0.18693 0.00247 0.00000 0.02750 0.02749 0.21442 D20 -3.08790 0.00157 0.00000 0.01651 0.01650 -3.07141 D21 -2.81194 0.00434 0.00000 0.04780 0.04781 -2.76413 D22 0.19642 0.00345 0.00000 0.03680 0.03682 0.23323 D23 3.08226 -0.00273 0.00000 -0.03083 -0.03081 3.05145 D24 -0.01161 -0.00220 0.00000 -0.02360 -0.02362 -0.03523 D25 0.07258 -0.00180 0.00000 -0.01978 -0.01976 0.05281 D26 -3.02130 -0.00127 0.00000 -0.01256 -0.01257 -3.03387 D27 -2.06155 -0.00008 0.00000 0.00064 0.00071 -2.06084 D28 0.04203 0.00016 0.00000 0.00231 0.00232 0.04435 D29 2.13930 0.00068 0.00000 0.00602 0.00597 2.14527 D30 1.03484 -0.00067 0.00000 -0.00656 -0.00650 1.02834 D31 3.13842 -0.00043 0.00000 -0.00489 -0.00490 3.13352 D32 -1.04749 0.00009 0.00000 -0.00118 -0.00125 -1.04874 Item Value Threshold Converged? Maximum Force 0.106910 0.000450 NO RMS Force 0.018641 0.000300 NO Maximum Displacement 0.878384 0.001800 NO RMS Displacement 0.348153 0.001200 NO Predicted change in Energy=-3.141085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266200 -0.388674 0.119261 2 6 0 -0.138073 -0.303877 1.608205 3 6 0 0.974400 -0.153947 2.373921 4 6 0 2.343652 0.122798 2.094926 5 6 0 3.070233 0.772923 1.123376 6 6 0 2.824014 1.827340 0.191872 7 6 0 1.799435 2.708379 0.106584 8 6 0 1.741645 3.841875 -0.879572 9 1 0 1.712291 4.815694 -0.363650 10 1 0 2.609693 3.844258 -1.553945 11 1 0 0.834379 3.777595 -1.501200 12 1 0 0.968704 2.657330 0.808688 13 1 0 3.650314 2.040248 -0.495230 14 1 0 4.131683 0.501721 1.155911 15 1 0 3.001960 -0.306105 2.860242 16 1 0 0.786590 -0.416811 3.421586 17 1 0 -1.067844 -0.531343 2.136500 18 1 0 -0.873156 0.437063 -0.287257 19 1 0 0.695057 -0.413865 -0.398938 20 1 0 -0.790619 -1.324374 -0.138027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496851 0.000000 3 C 2.584120 1.358821 0.000000 4 C 3.313032 2.564743 1.424527 0.000000 5 C 3.672783 3.418740 2.610645 1.376406 0.000000 6 C 3.803342 3.914338 3.479642 2.599582 1.428328 7 C 3.722733 3.883618 3.743582 3.306796 2.528791 8 C 4.788178 5.187450 5.209652 4.800165 3.898130 9 H 5.588656 5.789824 5.721548 5.335399 4.516554 10 H 5.384059 5.895459 5.838489 5.218649 4.100396 11 H 4.603798 5.222305 5.522063 5.344863 4.573346 12 H 3.358338 3.260818 3.217649 3.157332 2.840149 13 H 4.649337 4.926585 4.495224 3.477483 2.135999 14 H 4.605303 4.368566 3.447011 2.054845 1.096031 15 H 4.266224 3.380445 2.090612 1.096830 2.045891 16 H 3.466196 2.038653 1.096345 2.115572 3.451415 17 H 2.175372 1.093303 2.090348 3.473893 4.455470 18 H 1.102494 2.163820 3.293118 4.015147 4.201548 19 H 1.092327 2.175965 2.798988 3.037306 3.060615 20 H 1.103063 2.125219 3.285586 4.111452 4.571211 6 7 8 9 10 6 C 0.000000 7 C 1.353981 0.000000 8 C 2.525443 1.503548 0.000000 9 H 3.236478 2.160901 1.102434 0.000000 10 H 2.676148 2.168893 1.099223 1.779276 0.000000 11 H 3.260158 2.158593 1.101673 1.772681 1.777348 12 H 2.124034 1.088885 2.202455 2.566288 3.111861 13 H 1.095542 2.057749 2.652658 3.387676 2.336283 14 H 2.096815 3.377840 4.583895 5.174252 4.564244 15 H 3.421031 4.256268 5.725413 6.187856 6.071609 16 H 4.429262 4.667109 6.127683 6.524112 6.799730 17 H 4.948890 4.778875 6.009572 6.524623 6.803642 18 H 3.978881 3.529408 4.333678 5.085546 5.034254 19 H 3.147144 3.350165 4.408819 5.327692 4.809521 20 H 4.807047 4.799094 5.801067 6.634448 6.346787 11 12 13 14 15 11 H 0.000000 12 H 2.570723 0.000000 13 H 3.458299 3.045000 0.000000 14 H 5.353857 3.843390 2.307606 0.000000 15 H 6.355878 4.138231 4.145472 2.198546 0.000000 16 H 6.467545 4.038657 5.438704 4.143263 2.288061 17 H 5.951324 4.009769 5.983318 5.391090 4.139787 18 H 3.943156 3.085956 4.803668 5.209157 5.047333 19 H 4.336211 3.311417 3.842589 3.881527 3.994455 20 H 5.525300 4.454824 5.583024 5.407213 4.940662 16 17 18 19 20 16 H 0.000000 17 H 2.259090 0.000000 18 H 4.152033 2.617311 0.000000 19 H 3.821621 3.090318 1.787692 0.000000 20 H 3.997763 2.424711 1.769673 1.761912 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 1.508118 1.700928 0.746066 2 6 0 2.105686 0.878527 -0.352629 3 6 0 1.955171 -0.444565 -0.623123 4 6 0 1.112360 -1.473967 -0.113931 5 6 0 -0.132502 -1.573003 0.464864 6 6 0 -1.336803 -0.805292 0.444908 7 6 0 -1.720624 0.213853 -0.359635 8 6 0 -3.081603 0.851781 -0.321673 9 1 0 -3.606896 0.723703 -1.282414 10 1 0 -3.714560 0.422516 0.467876 11 1 0 -3.004075 1.935136 -0.137235 12 1 0 -1.048609 0.592477 -1.128212 13 1 0 -2.130084 -1.171417 1.105869 14 1 0 -0.276839 -2.538876 0.962397 15 1 0 1.588202 -2.458538 -0.198969 16 1 0 2.733614 -0.813047 -1.301518 17 1 0 2.871618 1.409963 -0.923799 18 1 0 0.866654 2.506457 0.352185 19 1 0 0.938746 1.112417 1.469010 20 1 0 2.323404 2.189634 1.305729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7228325 1.2255623 0.9489932 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 334.5159959664 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= 1.92D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.995450 0.024691 -0.020686 0.089676 Ang= 10.94 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) = -312.007121052 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0104 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 0.000100324 0.000755626 -0.001950767 2 6 0.004747392 -0.004951737 -0.001315045 3 6 -0.030089827 0.000360212 0.007204687 4 6 0.026818433 0.000468922 -0.009846687 5 6 0.003426576 -0.013517748 0.021349172 6 6 -0.009361723 0.017521239 -0.019040623 7 6 0.000595851 -0.002324372 0.001519339 8 6 0.001664994 -0.000793823 0.000150786 9 1 -0.001039289 -0.001611379 -0.001486088 10 1 -0.001545105 -0.000447192 0.001734308 11 1 0.001168852 0.001144293 0.001381419 12 1 -0.000895560 -0.003175047 0.000330979 13 1 -0.000835774 -0.005104113 0.000455728 14 1 -0.001672389 0.004508889 0.002849225 15 1 -0.001922558 -0.005808262 -0.005001005 16 1 0.002746741 0.007052632 -0.000067869 17 1 0.003073108 -0.000166526 0.001076101 18 1 0.002099531 -0.000898129 -0.000820345 19 1 0.001525053 0.003759106 0.001030690 20 1 -0.000604630 0.003227410 0.000445995 ------------------------------------------------------------------- Cartesian Forces: Max 0.030089827 RMS 0.007633208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022099551 RMS 0.006364485 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.91D-02 DEPred=-3.14D-02 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0896D+00 Trust test= 6.08D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.00679 0.01590 0.01599 0.02741 Eigenvalues --- 0.02815 0.02821 0.02822 0.02843 0.02846 Eigenvalues --- 0.02854 0.02864 0.03256 0.06756 0.07041 Eigenvalues --- 0.07194 0.07431 0.15715 0.15915 0.15947 Eigenvalues --- 0.15950 0.15979 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.21746 Eigenvalues --- 0.22005 0.22013 0.22033 0.22034 0.26748 Eigenvalues --- 0.31657 0.31716 0.32185 0.32200 0.32209 Eigenvalues --- 0.32222 0.32296 0.32789 0.33036 0.33054 Eigenvalues --- 0.33074 0.33213 0.33300 0.34077 0.50530 Eigenvalues --- 0.56087 0.56180 0.56580 0.63915 RFO step: Lambda=-1.63103731D-02 EMin= 6.77025105D-03 Quartic linear search produced a step of -0.12249. Iteration 1 RMS(Cart)= 0.32266513 RMS(Int)= 0.01288274 Iteration 2 RMS(Cart)= 0.03718401 RMS(Int)= 0.00027315 Iteration 3 RMS(Cart)= 0.00059393 RMS(Int)= 0.00018973 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82864 0.00063 0.00229 -0.00684 -0.00454 2.82409 R2 2.08341 -0.00153 0.00256 -0.01348 -0.01092 2.07249 R3 2.06420 0.00077 0.00434 -0.01416 -0.00983 2.05437 R4 2.08449 -0.00255 0.00251 -0.01598 -0.01346 2.07102 R5 2.56780 -0.00829 -0.00315 -0.00026 -0.00341 2.56439 R6 2.06604 -0.00206 0.00278 -0.01559 -0.01281 2.05323 R7 2.69197 0.01509 -0.01849 0.09559 0.07710 2.76906 R8 2.07179 -0.00223 0.00216 -0.01369 -0.01153 2.06026 R9 2.60103 -0.01280 -0.00738 0.00954 0.00216 2.60319 R10 2.07271 -0.00237 0.00212 -0.01390 -0.01179 2.06092 R11 2.69915 0.01537 -0.01938 0.09951 0.08013 2.77928 R12 2.07120 -0.00265 0.00226 -0.01514 -0.01288 2.05832 R13 2.55865 -0.00488 -0.00263 0.00298 0.00035 2.55900 R14 2.07027 -0.00191 0.00192 -0.01198 -0.01006 2.06022 R15 2.84129 -0.00246 0.00073 -0.00923 -0.00849 2.83280 R16 2.05769 0.00105 0.00288 -0.00814 -0.00526 2.05243 R17 2.08330 -0.00209 0.00263 -0.01522 -0.01259 2.07071 R18 2.07723 -0.00228 0.00335 -0.01837 -0.01502 2.06221 R19 2.08186 -0.00181 0.00280 -0.01509 -0.01230 2.06957 A1 1.95139 0.00153 -0.00109 0.00777 0.00657 1.95796 A2 1.97999 -0.00319 0.00072 -0.01967 -0.01900 1.96099 A3 1.89733 0.00150 0.00061 0.01014 0.01076 1.90809 A4 1.90373 -0.00136 0.00211 -0.02135 -0.01940 1.88434 A5 1.86251 -0.00101 0.00056 -0.00432 -0.00382 1.85869 A6 1.86310 0.00273 -0.00304 0.02970 0.02672 1.88982 A7 2.26123 -0.00917 -0.00146 -0.02719 -0.02926 2.23197 A8 1.97804 0.00754 0.00012 0.03367 0.03320 2.01123 A9 2.03410 0.00188 0.00133 0.00214 0.00284 2.03694 A10 2.34341 -0.01916 -0.00568 -0.05022 -0.05617 2.28724 A11 1.95173 0.01389 0.00274 0.04935 0.05183 2.00356 A12 1.98056 0.00540 0.00299 0.00610 0.00879 1.98935 A13 2.40002 -0.02210 -0.00886 -0.05126 -0.06016 2.33985 A14 1.94365 0.00985 0.00415 0.02053 0.02464 1.96829 A15 1.93948 0.01224 0.00471 0.03060 0.03528 1.97475 A16 2.37176 -0.01676 -0.01026 -0.02536 -0.03576 2.33600 A17 1.95347 0.00840 0.00684 0.00942 0.01612 1.96959 A18 1.94869 0.00841 0.00361 0.01991 0.02339 1.97208 A19 2.28087 -0.00989 -0.00744 -0.00967 -0.01738 2.26348 A20 2.00697 0.00116 0.00382 -0.01221 -0.00869 1.99828 A21 1.98753 0.00892 0.00371 0.02695 0.03041 2.01794 A22 2.16633 0.00069 -0.00091 0.00593 0.00497 2.17130 A23 2.10156 -0.00266 0.00132 -0.01688 -0.01562 2.08594 A24 2.01410 0.00201 -0.00038 0.01181 0.01138 2.02548 A25 1.93907 0.00073 -0.00212 0.01011 0.00799 1.94706 A26 1.95376 -0.00089 0.00170 -0.00905 -0.00734 1.94641 A27 1.93666 0.00075 -0.00222 0.01050 0.00828 1.94494 A28 1.88202 0.00033 0.00011 0.00217 0.00228 1.88430 A29 1.86887 -0.00131 0.00275 -0.01720 -0.01445 1.85442 A30 1.87999 0.00035 -0.00003 0.00269 0.00266 1.88265 D1 -2.06461 0.00237 -0.00285 0.04020 0.03751 -2.02710 D2 1.23451 -0.00002 -0.00292 -0.02964 -0.03279 1.20172 D3 0.09720 -0.00070 -0.00033 0.00263 0.00257 0.09976 D4 -2.88687 -0.00309 -0.00041 -0.06722 -0.06773 -2.95460 D5 2.16692 0.00176 -0.00327 0.03455 0.03142 2.19834 D6 -0.81715 -0.00063 -0.00335 -0.03529 -0.03888 -0.85603 D7 0.14773 -0.00451 -0.00203 -0.09466 -0.09623 0.05150 D8 -2.85014 -0.00689 -0.00287 -0.14715 -0.14996 -3.00010 D9 3.12759 -0.00168 -0.00205 -0.02073 -0.02283 3.10476 D10 0.12973 -0.00406 -0.00289 -0.07321 -0.07657 0.05316 D11 0.48377 -0.00337 -0.01100 -0.06241 -0.07319 0.41058 D12 -2.64759 -0.00246 -0.01101 -0.04445 -0.05528 -2.70288 D13 -2.80330 -0.00049 -0.01017 -0.00677 -0.01712 -2.82042 D14 0.34852 0.00043 -0.01019 0.01119 0.00079 0.34931 D15 0.44654 -0.00823 -0.00304 -0.16284 -0.16584 0.28071 D16 -2.85841 -0.00642 -0.00076 -0.12533 -0.12609 -2.98450 D17 -2.70526 -0.00915 -0.00303 -0.18081 -0.18384 -2.88910 D18 0.27297 -0.00735 -0.00075 -0.14330 -0.14409 0.12888 D19 0.21442 -0.00120 -0.00337 -0.02046 -0.02360 0.19082 D20 -3.07141 0.00141 -0.00202 0.02818 0.02599 -3.04542 D21 -2.76413 -0.00301 -0.00586 -0.05721 -0.06290 -2.82703 D22 0.23323 -0.00040 -0.00451 -0.00858 -0.01331 0.21992 D23 3.05145 0.00026 0.00377 0.00885 0.01274 3.06419 D24 -0.03523 -0.00051 0.00289 -0.01133 -0.00814 -0.04338 D25 0.05281 -0.00184 0.00242 -0.03682 -0.03469 0.01812 D26 -3.03387 -0.00261 0.00154 -0.05700 -0.05558 -3.08945 D27 -2.06084 -0.00070 -0.00009 -0.01516 -0.01531 -2.07615 D28 0.04435 -0.00037 -0.00028 -0.01157 -0.01191 0.03243 D29 2.14527 -0.00001 -0.00073 -0.00704 -0.00783 2.13744 D30 1.02834 -0.00009 0.00080 0.00329 0.00415 1.03249 D31 3.13352 0.00023 0.00060 0.00689 0.00755 3.14107 D32 -1.04874 0.00059 0.00015 0.01142 0.01163 -1.03711 Item Value Threshold Converged? Maximum Force 0.022100 0.000450 NO RMS Force 0.006364 0.000300 NO Maximum Displacement 1.148030 0.001800 NO RMS Displacement 0.349296 0.001200 NO Predicted change in Energy=-9.726848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056671 0.095119 0.101467 2 6 0 -0.065744 -0.138762 1.577469 3 6 0 0.997250 -0.191287 2.419360 4 6 0 2.427848 0.013094 2.176875 5 6 0 3.150070 0.688763 1.217964 6 6 0 2.810038 1.716900 0.222797 7 6 0 1.681567 2.453882 0.091742 8 6 0 1.495322 3.545436 -0.918698 9 1 0 1.309278 4.512134 -0.437450 10 1 0 2.372266 3.651713 -1.559443 11 1 0 0.630490 3.351929 -1.562134 12 1 0 0.850350 2.284921 0.770080 13 1 0 3.622223 1.973316 -0.457781 14 1 0 4.219218 0.488465 1.274481 15 1 0 3.057045 -0.501786 2.903788 16 1 0 0.761147 -0.511243 3.434502 17 1 0 -1.038520 -0.366788 2.004370 18 1 0 -0.568375 1.025345 -0.173536 19 1 0 0.950918 0.133941 -0.304862 20 1 0 -0.597561 -0.716863 -0.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494445 0.000000 3 C 2.562305 1.357016 0.000000 4 C 3.238345 2.569114 1.465326 0.000000 5 C 3.447052 3.339985 2.617723 1.377549 0.000000 6 C 3.295894 3.680861 3.428158 2.620581 1.470729 7 C 2.930073 3.461544 3.589292 3.295779 2.557445 8 C 3.918431 4.716046 5.035256 4.788487 3.932442 9 H 4.654704 5.251801 5.511886 5.322335 4.554896 10 H 4.616028 5.491066 5.700016 5.215621 4.134978 11 H 3.721098 4.746238 5.342395 5.325270 4.601053 12 H 2.462715 2.713917 2.978810 3.103025 2.834966 13 H 4.168290 4.712135 4.455774 3.494340 2.163591 14 H 4.451282 4.341211 3.486243 2.061383 1.089216 15 H 4.231374 3.412142 2.138652 1.090593 2.065929 16 H 3.485057 2.066654 1.090243 2.152777 3.472752 17 H 2.190531 1.086524 2.085037 3.491386 4.390548 18 H 1.096717 2.161898 3.264120 3.940359 3.984519 19 H 1.087128 2.156651 2.743958 2.890492 2.731867 20 H 1.095938 2.125669 3.279586 4.039128 4.316366 6 7 8 9 10 6 C 0.000000 7 C 1.354166 0.000000 8 C 2.524883 1.499054 0.000000 9 H 3.240608 2.157555 1.095772 0.000000 10 H 2.666744 2.153665 1.091274 1.768936 0.000000 11 H 3.257259 2.155587 1.095167 1.752638 1.767388 12 H 2.112474 1.086099 2.203828 2.574727 3.100165 13 H 1.090220 2.073419 2.684718 3.434490 2.364967 14 H 2.144966 3.420733 4.644859 5.252463 4.631252 15 H 3.488738 4.305290 5.781901 6.273592 6.135219 16 H 4.413346 4.562147 5.995499 6.366064 6.698163 17 H 4.725163 4.360413 5.501834 5.939572 6.362592 18 H 3.471167 2.678307 3.341402 3.968996 4.179224 19 H 2.498101 2.464400 3.508770 4.394834 3.996113 20 H 4.233202 3.935433 4.776898 5.565969 5.408686 11 12 13 14 15 11 H 0.000000 12 H 2.574115 0.000000 13 H 3.474282 3.047625 0.000000 14 H 5.396738 3.851097 2.358372 0.000000 15 H 6.378382 4.145835 4.212565 2.232910 0.000000 16 H 6.317242 3.863371 5.432187 4.198019 2.356458 17 H 5.416125 3.481790 5.767218 5.376617 4.195334 18 H 2.962850 2.118896 4.305874 5.030511 4.994569 19 H 3.469705 2.406725 3.246930 3.647163 3.890418 20 H 4.406700 3.531422 5.004722 5.239321 4.929753 16 17 18 19 20 16 H 0.000000 17 H 2.303247 0.000000 18 H 4.140853 2.627232 0.000000 19 H 3.799358 3.088875 1.766380 0.000000 20 H 4.071169 2.467207 1.756816 1.769260 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 0.655914 1.700891 0.727619 2 6 0 1.730249 1.238124 -0.202444 3 6 0 2.067306 -0.038183 -0.516969 4 6 0 1.477371 -1.316913 -0.111991 5 6 0 0.232433 -1.697814 0.338215 6 6 0 -1.094072 -1.062799 0.324528 7 6 0 -1.516251 0.044035 -0.331558 8 6 0 -2.931611 0.537897 -0.335967 9 1 0 -3.349088 0.554570 -1.348958 10 1 0 -3.576024 -0.088253 0.283345 11 1 0 -2.998554 1.564316 0.040027 12 1 0 -0.809906 0.615181 -0.926941 13 1 0 -1.865415 -1.615692 0.861109 14 1 0 0.207513 -2.727606 0.692188 15 1 0 2.188149 -2.142848 -0.156944 16 1 0 2.974808 -0.137806 -1.112909 17 1 0 2.358442 2.024228 -0.612261 18 1 0 -0.125496 2.268458 0.207951 19 1 0 0.179117 0.876289 1.251587 20 1 0 1.088418 2.377734 1.473208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7444884 1.4554150 1.0497601 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 343.1107660874 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= 1.84D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994529 -0.035381 0.026807 -0.094556 Ang= -11.99 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) = -312.011500833 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0104 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 -0.000685335 -0.008499980 -0.000463978 2 6 0.007952797 -0.001484063 0.001859010 3 6 -0.002595416 0.004872828 -0.004544735 4 6 0.002305115 0.003626583 -0.013649702 5 6 -0.010276741 0.001912404 0.009282624 6 6 -0.003602873 0.001141526 0.003091422 7 6 0.007152827 -0.000536895 0.005013156 8 6 0.001429280 -0.001393346 0.001021300 9 1 -0.000305215 0.001666195 0.001488355 10 1 0.002269820 0.000458096 -0.001765734 11 1 -0.002002743 -0.000623858 -0.001389272 12 1 0.001920803 0.001829104 0.001437536 13 1 0.001679791 -0.002367124 -0.000347436 14 1 0.000996799 0.002375381 -0.000682104 15 1 -0.001068582 -0.002848106 -0.001202917 16 1 0.001831433 0.001885665 0.001287597 17 1 -0.002011803 0.000344198 0.001791349 18 1 -0.001450358 0.000719446 -0.000542172 19 1 -0.001434833 -0.001874019 -0.000788340 20 1 -0.002104765 -0.001204035 -0.000895959 ------------------------------------------------------------------- Cartesian Forces: Max 0.013649702 RMS 0.003618743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024667861 RMS 0.007366711 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.38D-03 DEPred=-9.73D-03 R= 4.50D-01 Trust test= 4.50D-01 RLast= 4.45D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.00679 0.01577 0.01598 0.02394 Eigenvalues --- 0.02815 0.02822 0.02823 0.02829 0.02842 Eigenvalues --- 0.02848 0.02863 0.05988 0.07035 0.07124 Eigenvalues --- 0.07186 0.07315 0.14488 0.15970 0.15975 Eigenvalues --- 0.15980 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16175 0.21931 Eigenvalues --- 0.22003 0.22006 0.22012 0.22604 0.28661 Eigenvalues --- 0.31699 0.31749 0.32191 0.32203 0.32209 Eigenvalues --- 0.32223 0.32315 0.32716 0.33039 0.33058 Eigenvalues --- 0.33117 0.33237 0.33471 0.36042 0.46755 Eigenvalues --- 0.56113 0.56373 0.57039 0.63054 RFO step: Lambda=-1.02445643D-02 EMin= 6.77028580D-03 Quartic linear search produced a step of -0.31766. Iteration 1 RMS(Cart)= 0.18646473 RMS(Int)= 0.00579740 Iteration 2 RMS(Cart)= 0.01196317 RMS(Int)= 0.00004312 Iteration 3 RMS(Cart)= 0.00004678 RMS(Int)= 0.00003906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82409 0.00092 0.00144 -0.00084 0.00060 2.82469 R2 2.07249 0.00142 0.00347 -0.00604 -0.00257 2.06992 R3 2.05437 -0.00110 0.00312 -0.00905 -0.00593 2.04844 R4 2.07102 0.00234 0.00428 -0.00666 -0.00238 2.06864 R5 2.56439 -0.00127 0.00108 -0.00732 -0.00623 2.55815 R6 2.05323 0.00243 0.00407 -0.00569 -0.00162 2.05161 R7 2.76906 0.00084 -0.02449 0.06126 0.03677 2.80583 R8 2.06026 0.00025 0.00366 -0.00950 -0.00583 2.05443 R9 2.60319 -0.01014 -0.00069 -0.01640 -0.01708 2.58611 R10 2.06092 -0.00007 0.00374 -0.01047 -0.00673 2.05419 R11 2.77928 -0.00764 -0.02545 0.05278 0.02733 2.80661 R12 2.05832 0.00051 0.00409 -0.01024 -0.00615 2.05217 R13 2.55900 -0.00852 -0.00011 -0.01237 -0.01248 2.54652 R14 2.06022 0.00091 0.00319 -0.00678 -0.00359 2.05663 R15 2.83280 0.00034 0.00270 -0.00732 -0.00462 2.82818 R16 2.05243 -0.00086 0.00167 -0.00493 -0.00326 2.04917 R17 2.07071 0.00218 0.00400 -0.00604 -0.00204 2.06867 R18 2.06221 0.00291 0.00477 -0.00638 -0.00161 2.06060 R19 2.06957 0.00251 0.00391 -0.00490 -0.00099 2.06857 A1 1.95796 0.00008 -0.00209 0.00527 0.00321 1.96117 A2 1.96099 0.00183 0.00604 -0.01139 -0.00537 1.95562 A3 1.90809 -0.00098 -0.00342 0.00828 0.00485 1.91294 A4 1.88434 0.00039 0.00616 -0.01868 -0.01250 1.87184 A5 1.85869 -0.00075 0.00121 -0.01054 -0.00931 1.84938 A6 1.88982 -0.00073 -0.00849 0.02791 0.01939 1.90921 A7 2.23197 0.01490 0.00929 0.01391 0.02327 2.25524 A8 2.01123 -0.00724 -0.01055 0.01308 0.00261 2.01384 A9 2.03694 -0.00792 -0.00090 -0.02329 -0.02413 2.01281 A10 2.28724 0.02287 0.01784 0.00713 0.02506 2.31230 A11 2.00356 -0.01017 -0.01646 0.02712 0.01075 2.01431 A12 1.98935 -0.01294 -0.00279 -0.03289 -0.03559 1.95377 A13 2.33985 0.02467 0.01911 0.00685 0.02596 2.36582 A14 1.96829 -0.01391 -0.00783 -0.01639 -0.02421 1.94408 A15 1.97475 -0.01071 -0.01121 0.00958 -0.00162 1.97314 A16 2.33600 0.01491 0.01136 0.00028 0.01166 2.34766 A17 1.96959 -0.00452 -0.00512 0.00992 0.00482 1.97441 A18 1.97208 -0.01068 -0.00743 -0.01047 -0.01787 1.95421 A19 2.26348 0.00312 0.00552 -0.01478 -0.00917 2.25431 A20 1.99828 -0.00391 0.00276 -0.02323 -0.02038 1.97790 A21 2.01794 0.00051 -0.00966 0.03941 0.02983 2.04777 A22 2.17130 -0.00179 -0.00158 -0.00108 -0.00265 2.16865 A23 2.08594 0.00053 0.00496 -0.01533 -0.01036 2.07558 A24 2.02548 0.00123 -0.00361 0.01678 0.01318 2.03866 A25 1.94706 -0.00091 -0.00254 0.00286 0.00033 1.94739 A26 1.94641 0.00050 0.00233 -0.00396 -0.00163 1.94478 A27 1.94494 -0.00018 -0.00263 0.00672 0.00409 1.94903 A28 1.88430 0.00019 -0.00072 0.00381 0.00308 1.88738 A29 1.85442 0.00041 0.00459 -0.01426 -0.00966 1.84475 A30 1.88265 0.00002 -0.00084 0.00440 0.00355 1.88620 D1 -2.02710 -0.00254 -0.01192 0.02738 0.01549 -2.01161 D2 1.20172 0.00164 0.01042 -0.02447 -0.01407 1.18764 D3 0.09976 -0.00062 -0.00082 -0.00155 -0.00237 0.09740 D4 -2.95460 0.00356 0.02152 -0.05339 -0.03193 -2.98653 D5 2.19834 -0.00103 -0.00998 0.03188 0.02194 2.22028 D6 -0.85603 0.00316 0.01235 -0.01997 -0.00762 -0.86364 D7 0.05150 0.00723 0.03057 -0.04458 -0.01402 0.03748 D8 -3.00010 0.01170 0.04764 -0.06327 -0.01555 -3.01566 D9 3.10476 0.00304 0.00725 0.00950 0.01667 3.12143 D10 0.05316 0.00751 0.02432 -0.00919 0.01514 0.06830 D11 0.41058 0.01719 0.02325 0.18026 0.20345 0.61403 D12 -2.70288 0.01525 0.01756 0.17848 0.19603 -2.50684 D13 -2.82042 0.01284 0.00544 0.20127 0.20672 -2.61370 D14 0.34931 0.01090 -0.00025 0.19949 0.19931 0.54862 D15 0.28071 0.01057 0.05268 -0.11855 -0.06587 0.21483 D16 -2.98450 0.00626 0.04005 -0.12210 -0.08210 -3.06660 D17 -2.88910 0.01247 0.05840 -0.11708 -0.05863 -2.94773 D18 0.12888 0.00816 0.04577 -0.12063 -0.07485 0.05403 D19 0.19082 0.00610 0.00750 0.06797 0.07544 0.26626 D20 -3.04542 0.00233 -0.00826 0.08891 0.08073 -2.96469 D21 -2.82703 0.01009 0.01998 0.07045 0.09035 -2.73667 D22 0.21992 0.00632 0.00423 0.09139 0.09564 0.31556 D23 3.06419 -0.00162 -0.00405 -0.00405 -0.00814 3.05605 D24 -0.04338 -0.00034 0.00259 -0.01803 -0.01549 -0.05887 D25 0.01812 0.00238 0.01102 -0.02236 -0.01129 0.00683 D26 -3.08945 0.00365 0.01765 -0.03634 -0.01864 -3.10809 D27 -2.07615 0.00055 0.00486 -0.01859 -0.01373 -2.08988 D28 0.03243 0.00051 0.00378 -0.01447 -0.01069 0.02175 D29 2.13744 0.00075 0.00249 -0.00694 -0.00445 2.13299 D30 1.03249 -0.00069 -0.00132 -0.00560 -0.00693 1.02556 D31 3.14107 -0.00073 -0.00240 -0.00148 -0.00389 3.13718 D32 -1.03711 -0.00049 -0.00370 0.00604 0.00235 -1.03476 Item Value Threshold Converged? Maximum Force 0.024668 0.000450 NO RMS Force 0.007367 0.000300 NO Maximum Displacement 0.644894 0.001800 NO RMS Displacement 0.192681 0.001200 NO Predicted change in Energy=-7.515931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183739 -0.189880 0.088909 2 6 0 -0.114993 -0.224288 1.581694 3 6 0 0.967421 -0.144120 2.390707 4 6 0 2.414401 0.041488 2.114342 5 6 0 3.152120 0.737881 1.195852 6 6 0 2.845474 1.798330 0.202267 7 6 0 1.756676 2.586668 0.107604 8 6 0 1.605442 3.698895 -0.882303 9 1 0 1.463821 4.663838 -0.385132 10 1 0 2.478429 3.776182 -1.531102 11 1 0 0.723265 3.559553 -1.515224 12 1 0 0.937148 2.434519 0.801216 13 1 0 3.665620 1.994371 -0.485751 14 1 0 4.219544 0.556895 1.280497 15 1 0 3.026750 -0.531950 2.805599 16 1 0 0.774218 -0.315263 3.446780 17 1 0 -1.062100 -0.384502 2.087652 18 1 0 -0.718935 0.690266 -0.283531 19 1 0 0.801187 -0.182528 -0.363747 20 1 0 -0.743589 -1.058126 -0.273076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494763 0.000000 3 C 2.574013 1.353717 0.000000 4 C 3.302460 2.598497 1.484782 0.000000 5 C 3.635109 3.427634 2.641688 1.368509 0.000000 6 C 3.625184 3.841636 3.476991 2.632176 1.485192 7 C 3.387445 3.684774 3.645914 3.307196 2.559211 8 C 4.389419 4.941917 5.088068 4.796971 3.934278 9 H 5.147597 5.500440 5.573882 5.340141 4.556644 10 H 5.043930 5.693777 5.747391 5.219321 4.137803 11 H 4.177817 4.960951 5.388238 5.330148 4.605552 12 H 2.941299 2.964018 3.029319 3.103735 2.817874 13 H 4.463043 4.846629 4.486361 3.484220 2.161073 14 H 4.622386 4.414655 3.507177 2.054138 1.085962 15 H 4.219557 3.385727 2.136207 1.087032 2.054136 16 H 3.494095 2.068216 1.087156 2.143097 3.439507 17 H 2.191887 1.085667 2.066055 3.502605 4.451371 18 H 1.095355 2.163381 3.269793 3.998563 4.144383 19 H 1.083989 2.150784 2.759733 2.965395 2.967555 20 H 1.094676 2.128518 3.295255 4.108749 4.534307 6 7 8 9 10 6 C 0.000000 7 C 1.347560 0.000000 8 C 2.515178 1.496609 0.000000 9 H 3.234987 2.154807 1.094692 0.000000 10 H 2.655408 2.149704 1.090422 1.769353 0.000000 11 H 3.248916 2.155926 1.094643 1.744986 1.768553 12 H 2.098853 1.084377 2.208959 2.579665 3.100857 13 H 1.088320 2.084935 2.703145 3.461806 2.382653 14 H 2.142850 3.400201 4.624218 5.218746 4.615233 15 H 3.498629 4.314863 5.789714 6.294421 6.137397 16 H 4.391383 4.531724 5.961993 6.320645 6.665101 17 H 4.856806 4.549059 5.710564 6.162847 6.553016 18 H 3.764149 3.142925 3.848780 4.534758 4.615458 19 H 2.902288 2.967082 3.997645 4.891503 4.455024 20 H 4.611579 4.436301 5.340258 6.134011 5.944288 11 12 13 14 15 11 H 0.000000 12 H 2.584056 0.000000 13 H 3.488132 3.048700 0.000000 14 H 5.390360 3.811732 2.343672 0.000000 15 H 6.380906 4.145350 4.198028 2.221324 0.000000 16 H 6.295895 3.819274 5.399946 4.162177 2.352014 17 H 5.632390 3.687653 5.884962 5.425264 4.154020 18 H 3.439451 2.638504 4.578854 5.181944 5.006665 19 H 3.916011 2.867848 3.599826 3.864640 3.888441 20 H 5.001755 4.022132 5.366944 5.445601 4.895974 16 17 18 19 20 16 H 0.000000 17 H 2.285626 0.000000 18 H 4.141958 2.625908 0.000000 19 H 3.812933 3.085772 1.754701 0.000000 20 H 4.085696 2.475531 1.748597 1.777984 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 1.156986 1.733074 0.771833 2 6 0 1.953635 1.042177 -0.287567 3 6 0 1.991817 -0.272204 -0.609274 4 6 0 1.261972 -1.454417 -0.085559 5 6 0 0.001088 -1.692180 0.390316 6 6 0 -1.273297 -0.929464 0.388977 7 6 0 -1.620229 0.146711 -0.344102 8 6 0 -2.980599 0.770498 -0.333082 9 1 0 -3.439991 0.752072 -1.326546 10 1 0 -3.648558 0.257317 0.359375 11 1 0 -2.939040 1.825884 -0.045550 12 1 0 -0.885305 0.587874 -1.008281 13 1 0 -2.040255 -1.370715 1.022628 14 1 0 -0.132493 -2.705784 0.756481 15 1 0 1.897928 -2.335765 -0.064954 16 1 0 2.744761 -0.551448 -1.342082 17 1 0 2.634109 1.677082 -0.846605 18 1 0 0.423271 2.430477 0.353390 19 1 0 0.614544 1.031739 1.395464 20 1 0 1.822791 2.336102 1.397434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6278586 1.3387520 0.9922096 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 337.0917413631 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= 2.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997919 0.017383 -0.015821 0.060038 Ang= 7.39 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) = -312.015667281 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0105 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 0.000429525 -0.000070638 0.002232018 2 6 0.007994938 0.001244356 0.004763062 3 6 0.006656703 0.006554040 -0.008568917 4 6 -0.006250686 0.000709462 -0.012156195 5 6 -0.012285717 0.007318735 0.003483153 6 6 -0.002496085 -0.009030891 0.008623680 7 6 0.003729703 -0.004702437 0.001458555 8 6 -0.000646517 -0.000757627 0.000362691 9 1 0.000414687 0.002333254 0.002081541 10 1 0.002496093 0.000583946 -0.002116117 11 1 -0.002168392 -0.001275594 -0.001854052 12 1 -0.002514095 -0.000124662 0.002244686 13 1 0.001463034 0.000283503 -0.001463069 14 1 0.003056897 -0.000457701 -0.001270668 15 1 0.001041354 -0.002201729 0.001976705 16 1 -0.000725962 0.000717507 0.002842387 17 1 -0.003326805 -0.001039128 0.000730693 18 1 -0.001594669 0.003402181 0.000744323 19 1 0.004911498 -0.001287428 -0.002584370 20 1 -0.000185502 -0.002199147 -0.001530107 ------------------------------------------------------------------- Cartesian Forces: Max 0.012285717 RMS 0.004088777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015543472 RMS 0.004506009 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.17D-03 DEPred=-7.52D-03 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 8.4853D-01 1.4269D+00 Trust test= 5.54D-01 RLast= 4.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.00679 0.01517 0.01567 0.01921 Eigenvalues --- 0.02815 0.02822 0.02826 0.02828 0.02847 Eigenvalues --- 0.02855 0.02872 0.06494 0.07017 0.07127 Eigenvalues --- 0.07253 0.07472 0.14729 0.15966 0.15979 Eigenvalues --- 0.15986 0.15995 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16097 0.21940 Eigenvalues --- 0.22002 0.22003 0.22010 0.22731 0.26861 Eigenvalues --- 0.31709 0.31740 0.32189 0.32203 0.32209 Eigenvalues --- 0.32222 0.32340 0.32716 0.33039 0.33058 Eigenvalues --- 0.33096 0.33237 0.33487 0.36081 0.52507 Eigenvalues --- 0.56124 0.56258 0.56993 0.86324 RFO step: Lambda=-3.10693151D-03 EMin= 6.76994024D-03 Quartic linear search produced a step of -0.21897. Iteration 1 RMS(Cart)= 0.08613111 RMS(Int)= 0.00196675 Iteration 2 RMS(Cart)= 0.00354119 RMS(Int)= 0.00003289 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00003281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82469 0.00097 -0.00013 0.00295 0.00282 2.82751 R2 2.06992 0.00326 0.00056 0.01024 0.01081 2.08073 R3 2.04844 0.00553 0.00130 0.01415 0.01545 2.06389 R4 2.06864 0.00235 0.00052 0.00897 0.00949 2.07813 R5 2.55815 -0.00919 0.00137 -0.01110 -0.00973 2.54842 R6 2.05161 0.00340 0.00035 0.01101 0.01137 2.06298 R7 2.80583 -0.01497 -0.00805 -0.03821 -0.04626 2.75957 R8 2.05443 0.00278 0.00128 0.00906 0.01033 2.06476 R9 2.58611 -0.01554 0.00374 -0.02143 -0.01769 2.56842 R10 2.05419 0.00301 0.00147 0.00963 0.01110 2.06530 R11 2.80661 -0.01537 -0.00598 -0.04039 -0.04638 2.76023 R12 2.05217 0.00298 0.00135 0.00993 0.01128 2.06345 R13 2.54652 -0.00352 0.00273 -0.00526 -0.00252 2.54400 R14 2.05663 0.00208 0.00079 0.00718 0.00796 2.06459 R15 2.82818 0.00166 0.00101 0.00627 0.00728 2.83546 R16 2.04917 0.00335 0.00071 0.00803 0.00875 2.05792 R17 2.06867 0.00295 0.00045 0.01009 0.01054 2.07921 R18 2.06060 0.00330 0.00035 0.01149 0.01184 2.07244 R19 2.06857 0.00298 0.00022 0.01008 0.01030 2.07887 A1 1.96117 -0.00289 -0.00070 -0.01472 -0.01540 1.94577 A2 1.95562 0.00053 0.00118 0.00742 0.00862 1.96424 A3 1.91294 0.00138 -0.00106 0.00334 0.00229 1.91523 A4 1.87184 0.00122 0.00274 0.00914 0.01192 1.88376 A5 1.84938 0.00108 0.00204 0.00722 0.00927 1.85865 A6 1.90921 -0.00132 -0.00424 -0.01261 -0.01684 1.89236 A7 2.25524 -0.00695 -0.00510 -0.01143 -0.01660 2.23864 A8 2.01384 0.00252 -0.00057 -0.00323 -0.00387 2.00997 A9 2.01281 0.00442 0.00528 0.01374 0.01894 2.03176 A10 2.31230 -0.01007 -0.00549 -0.01064 -0.01616 2.29614 A11 2.01431 0.00496 -0.00235 -0.00135 -0.00373 2.01058 A12 1.95377 0.00510 0.00779 0.01107 0.01883 1.97260 A13 2.36582 -0.01273 -0.00569 -0.01681 -0.02255 2.34327 A14 1.94408 0.00558 0.00530 0.00615 0.01140 1.95548 A15 1.97314 0.00716 0.00035 0.01099 0.01130 1.98443 A16 2.34766 -0.01075 -0.00255 -0.01774 -0.02034 2.32732 A17 1.97441 0.00652 -0.00106 0.01584 0.01474 1.98915 A18 1.95421 0.00430 0.00391 0.00381 0.00767 1.96188 A19 2.25431 -0.00493 0.00201 -0.00733 -0.00533 2.24898 A20 1.97790 0.00254 0.00446 0.00889 0.01334 1.99124 A21 2.04777 0.00241 -0.00653 -0.00199 -0.00853 2.03925 A22 2.16865 -0.00004 0.00058 -0.00152 -0.00096 2.16769 A23 2.07558 0.00023 0.00227 0.00490 0.00715 2.08273 A24 2.03866 -0.00019 -0.00289 -0.00364 -0.00655 2.03211 A25 1.94739 -0.00109 -0.00007 -0.00625 -0.00632 1.94107 A26 1.94478 0.00077 0.00036 0.00418 0.00455 1.94932 A27 1.94903 -0.00074 -0.00090 -0.00392 -0.00482 1.94421 A28 1.88738 -0.00005 -0.00068 -0.00190 -0.00257 1.88481 A29 1.84475 0.00123 0.00212 0.00945 0.01157 1.85632 A30 1.88620 -0.00007 -0.00078 -0.00120 -0.00197 1.88422 D1 -2.01161 0.00046 -0.00339 0.02869 0.02536 -1.98626 D2 1.18764 0.00027 0.00308 0.04888 0.05193 1.23957 D3 0.09740 0.00036 0.00052 0.03534 0.03589 0.13329 D4 -2.98653 0.00018 0.00699 0.05553 0.06246 -2.92407 D5 2.22028 -0.00000 -0.00481 0.02661 0.02185 2.24213 D6 -0.86364 -0.00019 0.00167 0.04680 0.04842 -0.81523 D7 0.03748 -0.00049 0.00307 0.02456 0.02773 0.06521 D8 -3.01566 -0.00065 0.00341 0.03843 0.04187 -2.97379 D9 3.12143 -0.00035 -0.00365 0.00392 0.00023 3.12167 D10 0.06830 -0.00051 -0.00331 0.01779 0.01438 0.08268 D11 0.61403 0.00055 -0.04455 0.04293 -0.00158 0.61244 D12 -2.50684 -0.00019 -0.04292 0.02028 -0.02261 -2.52946 D13 -2.61370 0.00073 -0.04527 0.02898 -0.01632 -2.63002 D14 0.54862 0.00000 -0.04364 0.00634 -0.03734 0.51127 D15 0.21483 -0.00199 0.01442 0.01715 0.03156 0.24639 D16 -3.06660 -0.00060 0.01798 0.03732 0.05533 -3.01127 D17 -2.94773 -0.00127 0.01284 0.04002 0.05283 -2.89489 D18 0.05403 0.00013 0.01639 0.06019 0.07660 0.13063 D19 0.26626 0.00036 -0.01652 0.01647 -0.00006 0.26620 D20 -2.96469 0.00088 -0.01768 0.01049 -0.00723 -2.97192 D21 -2.73667 -0.00117 -0.01978 -0.00426 -0.02401 -2.76068 D22 0.31556 -0.00065 -0.02094 -0.01024 -0.03118 0.28439 D23 3.05605 0.00055 0.00178 -0.00224 -0.00047 3.05559 D24 -0.05887 0.00054 0.00339 0.00980 0.01323 -0.04564 D25 0.00683 0.00002 0.00247 0.00349 0.00593 0.01276 D26 -3.10809 0.00002 0.00408 0.01553 0.01962 -3.08847 D27 -2.08988 0.00021 0.00301 0.01317 0.01616 -2.07372 D28 0.02175 -0.00007 0.00234 0.00930 0.01163 0.03338 D29 2.13299 -0.00014 0.00097 0.00795 0.00891 2.14190 D30 1.02556 0.00022 0.00152 0.00148 0.00302 1.02858 D31 3.13718 -0.00006 0.00085 -0.00238 -0.00151 3.13567 D32 -1.03476 -0.00013 -0.00051 -0.00373 -0.00423 -1.03899 Item Value Threshold Converged? Maximum Force 0.015543 0.000450 NO RMS Force 0.004506 0.000300 NO Maximum Displacement 0.297830 0.001800 NO RMS Displacement 0.085927 0.001200 NO Predicted change in Energy=-1.612077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099180 -0.186757 0.059699 2 6 0 -0.089877 -0.153315 1.555551 3 6 0 0.972821 -0.082129 2.382736 4 6 0 2.401770 0.054463 2.114544 5 6 0 3.131990 0.710132 1.174243 6 6 0 2.811124 1.752724 0.202879 7 6 0 1.734288 2.559181 0.154148 8 6 0 1.558694 3.672732 -0.836082 9 1 0 1.473681 4.645946 -0.329903 10 1 0 2.400114 3.727970 -1.537284 11 1 0 0.636365 3.546751 -1.422290 12 1 0 0.943200 2.438006 0.892678 13 1 0 3.603191 1.942908 -0.525193 14 1 0 4.199737 0.483567 1.204252 15 1 0 3.009145 -0.496951 2.836684 16 1 0 0.749456 -0.235291 3.441261 17 1 0 -1.066198 -0.274788 2.028637 18 1 0 -0.561330 0.719738 -0.361072 19 1 0 0.903397 -0.280380 -0.363264 20 1 0 -0.704228 -1.036277 -0.288972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496254 0.000000 3 C 2.560592 1.348566 0.000000 4 C 3.245817 2.562021 1.460301 0.000000 5 C 3.533706 3.357285 2.598104 1.359150 0.000000 6 C 3.500279 3.725387 3.390843 2.589618 1.460651 7 C 3.303135 3.556563 3.538778 3.249969 2.532419 8 C 4.294954 4.803783 4.980263 4.744349 3.910712 9 H 5.097126 5.388186 5.473934 5.283785 4.528032 10 H 4.911406 5.552482 5.649829 5.179817 4.122544 11 H 4.083675 4.804732 5.268794 5.274650 4.584380 12 H 2.944451 2.867332 2.927837 3.049863 2.802790 13 H 4.311047 4.728889 4.413124 3.460903 2.151708 14 H 4.498891 4.350841 3.481640 2.060448 1.091932 15 H 4.179658 3.370953 2.127148 1.092907 2.058118 16 H 3.486761 2.065697 1.092624 2.138757 3.421939 17 H 2.195356 1.091682 2.078486 3.484622 4.396003 18 H 1.101074 2.158224 3.244240 3.918065 3.999738 19 H 1.092165 2.164391 2.754022 2.914923 2.882996 20 H 1.099699 2.135255 3.295590 4.076007 4.461783 6 7 8 9 10 6 C 0.000000 7 C 1.346226 0.000000 8 C 2.516834 1.500462 0.000000 9 H 3.231616 2.157964 1.100268 0.000000 10 H 2.664338 2.161096 1.096687 1.777281 0.000000 11 H 3.254118 2.160067 1.100092 1.761430 1.776759 12 H 2.105843 1.089004 2.211785 2.578975 3.113088 13 H 1.092533 2.081849 2.696092 3.446645 2.378691 14 H 2.131139 3.389591 4.616151 5.206766 4.613113 15 H 3.469463 4.261596 5.742758 6.231717 6.111666 16 H 4.323170 4.425391 5.850058 6.210689 6.574042 17 H 4.741078 4.403160 5.538917 6.018913 6.383822 18 H 3.571911 2.986448 3.666104 4.422370 4.382133 19 H 2.844899 3.003531 4.034856 4.959336 4.436818 20 H 4.514215 4.366925 5.253086 6.085443 5.821792 11 12 13 14 15 11 H 0.000000 12 H 2.585061 0.000000 13 H 3.489864 3.054674 0.000000 14 H 5.383255 3.810766 2.340197 0.000000 15 H 6.334072 4.081820 4.196190 2.245831 0.000000 16 H 6.162042 3.698558 5.349870 4.174375 2.353757 17 H 5.423263 3.561929 5.765711 5.383752 4.160615 18 H 3.248487 2.605369 4.343538 5.017347 4.945125 19 H 3.979921 2.994762 3.501159 3.729152 3.836761 20 H 4.907723 4.022556 5.242633 5.346822 4.883619 16 17 18 19 20 16 H 0.000000 17 H 2.300797 0.000000 18 H 4.133761 2.637173 0.000000 19 H 3.807905 3.098472 1.773603 0.000000 20 H 4.082820 2.466212 1.763293 1.778021 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 1.073932 1.690891 0.824704 2 6 0 1.848236 1.083103 -0.302160 3 6 0 1.941330 -0.217692 -0.645521 4 6 0 1.292408 -1.410350 -0.107981 5 6 0 0.062592 -1.669438 0.409428 6 6 0 -1.200834 -0.936464 0.407091 7 6 0 -1.571014 0.106100 -0.359949 8 6 0 -2.941367 0.717152 -0.348259 9 1 0 -3.421201 0.637634 -1.335186 10 1 0 -3.595239 0.231907 0.386389 11 1 0 -2.900267 1.790181 -0.109258 12 1 0 -0.858511 0.527201 -1.067723 13 1 0 -1.962966 -1.359394 1.065812 14 1 0 -0.036731 -2.668726 0.838233 15 1 0 1.951259 -2.281995 -0.132381 16 1 0 2.693858 -0.445856 -1.404118 17 1 0 2.469727 1.780219 -0.867444 18 1 0 0.253845 2.325471 0.454392 19 1 0 0.643442 0.939448 1.490164 20 1 0 1.731090 2.344093 1.416995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6588591 1.3916433 1.0398021 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 340.5356792015 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= 1.92D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999912 -0.003602 -0.001220 -0.012701 Ang= -1.52 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) = -312.017444253 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0104 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 -0.000020713 0.000118741 -0.000790802 2 6 0.000394704 -0.003224606 -0.000250201 3 6 -0.002407247 0.004297113 0.002512113 4 6 0.002420913 -0.004510905 -0.002736689 5 6 0.000476736 0.002009063 0.003562660 6 6 -0.001370700 0.000036465 -0.002105435 7 6 0.000055367 -0.000161730 0.000713901 8 6 -0.000082503 0.000224028 -0.000386174 9 1 -0.000035500 -0.000610470 -0.000352374 10 1 -0.000550309 -0.000085124 0.000562220 11 1 0.000583833 0.000223027 0.000414230 12 1 -0.000013207 -0.000458979 -0.000202628 13 1 -0.000520737 -0.000810083 -0.000068992 14 1 -0.000510424 0.001252514 0.000627807 15 1 -0.000680907 -0.001899748 -0.001728411 16 1 0.000382490 0.002438799 -0.000033563 17 1 0.000855685 -0.000395735 -0.000337831 18 1 0.001030674 0.000021438 -0.000200574 19 1 -0.000092831 0.000515646 0.000597624 20 1 0.000084676 0.001020546 0.000203120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510905 RMS 0.001423707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006726231 RMS 0.001628556 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.78D-03 DEPred=-1.61D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.4270D+00 6.1505D-01 Trust test= 1.10D+00 RLast= 2.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00625 0.00677 0.01073 0.01575 0.01674 Eigenvalues --- 0.02787 0.02816 0.02823 0.02832 0.02846 Eigenvalues --- 0.02856 0.02868 0.06113 0.07028 0.07114 Eigenvalues --- 0.07172 0.07414 0.15293 0.15887 0.15972 Eigenvalues --- 0.15974 0.15992 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16072 0.16265 0.21992 Eigenvalues --- 0.22002 0.22008 0.22102 0.22870 0.31534 Eigenvalues --- 0.31735 0.32160 0.32192 0.32204 0.32219 Eigenvalues --- 0.32237 0.32713 0.32754 0.33039 0.33058 Eigenvalues --- 0.33232 0.33294 0.33676 0.36521 0.54750 Eigenvalues --- 0.56067 0.56375 0.56772 0.66297 RFO step: Lambda=-2.40562154D-03 EMin= 6.25409986D-03 Quartic linear search produced a step of 0.00673. Iteration 1 RMS(Cart)= 0.10467045 RMS(Int)= 0.00449833 Iteration 2 RMS(Cart)= 0.00824003 RMS(Int)= 0.00007177 Iteration 3 RMS(Cart)= 0.00002783 RMS(Int)= 0.00007034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82751 0.00015 0.00002 0.00058 0.00060 2.82811 R2 2.08073 -0.00034 0.00007 0.00153 0.00161 2.08234 R3 2.06389 -0.00036 0.00010 0.00037 0.00047 2.06436 R4 2.07813 -0.00090 0.00006 -0.00153 -0.00147 2.07667 R5 2.54842 -0.00120 -0.00007 -0.01003 -0.01009 2.53833 R6 2.06298 -0.00087 0.00008 0.00014 0.00022 2.06320 R7 2.75957 -0.00036 -0.00031 0.01140 0.01108 2.77065 R8 2.06476 -0.00045 0.00007 -0.00094 -0.00087 2.06389 R9 2.56842 -0.00219 -0.00012 -0.02044 -0.02056 2.54786 R10 2.06530 -0.00056 0.00007 -0.00144 -0.00136 2.06393 R11 2.76023 0.00020 -0.00031 0.00735 0.00704 2.76727 R12 2.06345 -0.00074 0.00008 -0.00182 -0.00174 2.06171 R13 2.54400 -0.00052 -0.00002 -0.00835 -0.00837 2.53563 R14 2.06459 -0.00047 0.00005 -0.00089 -0.00083 2.06376 R15 2.83546 -0.00033 0.00005 -0.00025 -0.00021 2.83526 R16 2.05792 -0.00008 0.00006 0.00036 0.00042 2.05834 R17 2.07921 -0.00070 0.00007 0.00010 0.00017 2.07938 R18 2.07244 -0.00079 0.00008 0.00018 0.00026 2.07270 R19 2.07887 -0.00074 0.00007 0.00030 0.00037 2.07924 A1 1.94577 0.00046 -0.00010 -0.00420 -0.00436 1.94142 A2 1.96424 -0.00098 0.00006 -0.00827 -0.00826 1.95598 A3 1.91523 0.00045 0.00002 0.01031 0.01033 1.92555 A4 1.88376 -0.00039 0.00008 -0.00997 -0.00999 1.87377 A5 1.85865 -0.00005 0.00006 0.00257 0.00263 1.86127 A6 1.89236 0.00056 -0.00011 0.01029 0.01017 1.90254 A7 2.23864 -0.00322 -0.00011 -0.01309 -0.01347 2.22517 A8 2.00997 0.00170 -0.00003 0.00983 0.00954 2.01951 A9 2.03176 0.00156 0.00013 0.00627 0.00613 2.03789 A10 2.29614 -0.00618 -0.00011 -0.02563 -0.02574 2.27039 A11 2.01058 0.00368 -0.00003 0.02522 0.02519 2.03578 A12 1.97260 0.00251 0.00013 0.00074 0.00087 1.97346 A13 2.34327 -0.00673 -0.00015 -0.02959 -0.02986 2.31341 A14 1.95548 0.00301 0.00008 0.00485 0.00481 1.96029 A15 1.98443 0.00372 0.00008 0.02474 0.02469 2.00913 A16 2.32732 -0.00441 -0.00014 -0.02158 -0.02182 2.30550 A17 1.98915 0.00242 0.00010 0.02202 0.02202 2.01117 A18 1.96188 0.00203 0.00005 0.00211 0.00205 1.96393 A19 2.24898 -0.00194 -0.00004 -0.01342 -0.01348 2.23550 A20 1.99124 0.00069 0.00009 -0.00394 -0.00388 1.98736 A21 2.03925 0.00128 -0.00006 0.01845 0.01838 2.05762 A22 2.16769 0.00025 -0.00001 0.00010 0.00008 2.16777 A23 2.08273 -0.00039 0.00005 -0.00578 -0.00574 2.07699 A24 2.03211 0.00014 -0.00004 0.00588 0.00584 2.03795 A25 1.94107 0.00003 -0.00004 -0.00196 -0.00200 1.93907 A26 1.94932 -0.00014 0.00003 -0.00063 -0.00060 1.94872 A27 1.94421 0.00016 -0.00003 0.00286 0.00283 1.94704 A28 1.88481 0.00004 -0.00002 0.00032 0.00030 1.88511 A29 1.85632 -0.00014 0.00008 -0.00218 -0.00210 1.85422 A30 1.88422 0.00004 -0.00001 0.00156 0.00154 1.88576 D1 -1.98626 0.00111 0.00017 0.09734 0.09748 -1.88877 D2 1.23957 0.00044 0.00035 0.05205 0.05235 1.29192 D3 0.13329 0.00024 0.00024 0.07544 0.07574 0.20903 D4 -2.92407 -0.00044 0.00042 0.03015 0.03060 -2.89347 D5 2.24213 0.00061 0.00015 0.09020 0.09036 2.33249 D6 -0.81523 -0.00007 0.00033 0.04492 0.04523 -0.77000 D7 0.06521 -0.00107 0.00019 -0.04091 -0.04070 0.02450 D8 -2.97379 -0.00138 0.00028 -0.04583 -0.04553 -3.01932 D9 3.12167 -0.00039 0.00000 0.00498 0.00497 3.12664 D10 0.08268 -0.00070 0.00010 0.00007 0.00014 0.08282 D11 0.61244 0.00083 -0.00001 0.16198 0.16190 0.77434 D12 -2.52946 0.00056 -0.00015 0.13111 0.13104 -2.39842 D13 -2.63002 0.00120 -0.00011 0.16798 0.16779 -2.46223 D14 0.51127 0.00093 -0.00025 0.13711 0.13693 0.64820 D15 0.24639 -0.00227 0.00021 -0.11035 -0.11027 0.13612 D16 -3.01127 -0.00166 0.00037 -0.07899 -0.07862 -3.08989 D17 -2.89489 -0.00200 0.00036 -0.07909 -0.07873 -2.97363 D18 0.13063 -0.00139 0.00052 -0.04774 -0.04709 0.08354 D19 0.26620 0.00016 -0.00000 0.05352 0.05350 0.31969 D20 -2.97192 0.00061 -0.00005 0.06871 0.06856 -2.90336 D21 -2.76068 -0.00047 -0.00016 0.02151 0.02145 -2.73923 D22 0.28439 -0.00002 -0.00021 0.03670 0.03652 0.32091 D23 3.05559 0.00010 -0.00000 0.00073 0.00075 3.05634 D24 -0.04564 -0.00007 0.00009 -0.00554 -0.00540 -0.05104 D25 0.01276 -0.00032 0.00004 -0.01372 -0.01372 -0.00097 D26 -3.08847 -0.00049 0.00013 -0.01998 -0.01988 -3.10835 D27 -2.07372 -0.00009 0.00011 -0.00285 -0.00275 -2.07647 D28 0.03338 -0.00011 0.00008 -0.00424 -0.00417 0.02921 D29 2.14190 -0.00004 0.00006 -0.00069 -0.00064 2.14127 D30 1.02858 0.00006 0.00002 0.00301 0.00303 1.03161 D31 3.13567 0.00004 -0.00001 0.00162 0.00162 3.13729 D32 -1.03899 0.00011 -0.00003 0.00517 0.00515 -1.03384 Item Value Threshold Converged? Maximum Force 0.006726 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.388382 0.001800 NO RMS Displacement 0.101039 0.001200 NO Predicted change in Energy=-1.401877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034981 -0.229138 0.033834 2 6 0 -0.076944 -0.097606 1.524025 3 6 0 0.965213 -0.000125 2.365844 4 6 0 2.404189 0.033968 2.086862 5 6 0 3.139686 0.694099 1.169749 6 6 0 2.795521 1.737419 0.201540 7 6 0 1.723007 2.543727 0.199851 8 6 0 1.507338 3.658352 -0.781046 9 1 0 1.443991 4.630131 -0.268772 10 1 0 2.320320 3.714380 -1.515178 11 1 0 0.560966 3.537150 -1.329065 12 1 0 0.964538 2.415309 0.970986 13 1 0 3.560092 1.902606 -0.560570 14 1 0 4.207562 0.470942 1.181820 15 1 0 2.976501 -0.581910 2.784016 16 1 0 0.736819 -0.029768 3.433448 17 1 0 -1.071738 -0.117907 1.973462 18 1 0 -0.365834 0.699622 -0.458281 19 1 0 0.970792 -0.450601 -0.330506 20 1 0 -0.718878 -1.022420 -0.298765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496572 0.000000 3 C 2.547764 1.343225 0.000000 4 C 3.199015 2.547571 1.466166 0.000000 5 C 3.495880 3.331519 2.576999 1.348268 0.000000 6 C 3.450683 3.656137 3.324650 2.570861 1.464375 7 C 3.287380 3.459755 3.425925 3.213053 2.523650 8 C 4.260911 4.683003 4.856055 4.708014 3.906016 9 H 5.088362 5.280044 5.348804 5.253162 4.520738 10 H 4.847496 5.432758 5.540414 5.150452 4.123383 11 H 4.049392 4.664601 5.131090 5.228605 4.580045 12 H 2.978321 2.775839 2.789257 2.998093 2.780889 13 H 4.221635 4.644827 4.349446 3.440468 2.152030 14 H 4.450522 4.335590 3.483769 2.064510 1.091010 15 H 4.093528 3.338511 2.135093 1.092186 2.064143 16 H 3.491818 2.076706 1.092163 2.144172 3.379658 17 H 2.202134 1.091797 2.077740 3.481091 4.363646 18 H 1.101924 2.156053 3.199533 3.820193 3.865124 19 H 1.092414 2.159083 2.733726 2.851860 2.874927 20 H 1.098924 2.142410 3.313818 4.069486 4.471184 6 7 8 9 10 6 C 0.000000 7 C 1.341798 0.000000 8 C 2.512942 1.500353 0.000000 9 H 3.227323 2.156511 1.100360 0.000000 10 H 2.661073 2.160679 1.096826 1.777661 0.000000 11 H 3.251926 2.162131 1.100289 1.760273 1.778026 12 H 2.098591 1.089227 2.215717 2.583082 3.115564 13 H 1.092093 2.089057 2.710176 3.464451 2.393916 14 H 2.135127 3.381377 4.615585 5.200038 4.621186 15 H 3.475805 4.244851 5.731311 6.231651 6.113243 16 H 4.219767 4.248717 5.653131 5.993429 6.404296 17 H 4.640866 4.247423 5.338453 5.822403 6.193795 18 H 3.392131 2.863062 3.516680 4.331315 4.173874 19 H 2.898300 3.132589 4.168257 5.103094 4.535608 20 H 4.496445 4.350728 5.205599 6.052292 5.757922 11 12 13 14 15 11 H 0.000000 12 H 2.590681 0.000000 13 H 3.501011 3.057030 0.000000 14 H 5.385521 3.787112 2.346231 0.000000 15 H 6.302293 4.039604 4.207096 2.278386 0.000000 16 H 5.952760 3.477640 5.259003 4.167324 2.396413 17 H 5.189590 3.401259 5.653109 5.370703 4.154580 18 H 3.109468 2.599284 4.107375 4.863967 4.829702 19 H 4.131252 3.147596 3.506421 3.689587 3.706799 20 H 4.846566 4.032882 5.189789 5.356498 4.832537 16 17 18 19 20 16 H 0.000000 17 H 2.325985 0.000000 18 H 4.110159 2.660832 0.000000 19 H 3.794626 3.096915 1.768024 0.000000 20 H 4.127205 2.470966 1.765082 1.784088 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 1.069000 1.644843 0.890278 2 6 0 1.766844 1.111332 -0.321377 3 6 0 1.863199 -0.170428 -0.711327 4 6 0 1.310397 -1.385689 -0.105362 5 6 0 0.098295 -1.678654 0.407285 6 6 0 -1.166725 -0.941113 0.419557 7 6 0 -1.535936 0.081988 -0.366172 8 6 0 -2.898781 0.709228 -0.349360 9 1 0 -3.392156 0.611024 -1.327996 10 1 0 -3.547402 0.247787 0.405219 11 1 0 -2.844828 1.787841 -0.138838 12 1 0 -0.823618 0.475753 -1.090030 13 1 0 -1.905447 -1.342401 1.116640 14 1 0 0.004680 -2.676238 0.838983 15 1 0 2.027274 -2.209663 -0.100410 16 1 0 2.514848 -0.375405 -1.563477 17 1 0 2.282868 1.852118 -0.935360 18 1 0 0.146013 2.180548 0.615773 19 1 0 0.790042 0.850472 1.586357 20 1 0 1.709968 2.369126 1.412013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6427326 1.4330645 1.0779802 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 342.6697424314 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= 1.91D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999953 -0.006020 -0.004858 -0.005769 Ang= -1.11 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) = -312.018842607 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000999417 0.001055237 -0.000784722 2 6 -0.003095683 -0.001980193 -0.000872675 3 6 0.002461170 0.002570345 0.002582357 4 6 -0.002903630 -0.006353846 0.004015221 5 6 0.003473628 0.004512722 -0.003515953 6 6 0.002027601 -0.002380517 0.000268493 7 6 -0.001751463 0.002273086 -0.000610647 8 6 -0.000549271 0.000564229 -0.000468553 9 1 0.000103328 -0.000620094 -0.000429535 10 1 -0.000689662 -0.000057244 0.000587712 11 1 0.000740970 0.000080639 0.000384270 12 1 0.000316696 0.000631849 -0.000575067 13 1 -0.000669174 0.000764194 -0.000176053 14 1 -0.000310004 -0.000735680 0.000274665 15 1 0.000592645 -0.000283984 -0.000591937 16 1 -0.000793754 0.001050886 -0.000160202 17 1 0.000736242 -0.000855562 -0.000576415 18 1 0.000737349 -0.000560554 0.000251753 19 1 -0.000048310 -0.000236308 0.000170328 20 1 0.000620738 0.000560795 0.000226961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006353846 RMS 0.001712515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006830368 RMS 0.001144735 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.40D-03 DEPred=-1.40D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 1.4270D+00 1.2218D+00 Trust test= 9.97D-01 RLast= 4.07D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00601 0.00677 0.01051 0.01568 0.01646 Eigenvalues --- 0.02725 0.02823 0.02829 0.02840 0.02852 Eigenvalues --- 0.02859 0.02942 0.05599 0.07021 0.07044 Eigenvalues --- 0.07174 0.07398 0.15248 0.15956 0.15979 Eigenvalues --- 0.15988 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16034 0.16088 0.16300 0.21984 Eigenvalues --- 0.21998 0.22006 0.22129 0.23159 0.31571 Eigenvalues --- 0.31736 0.32185 0.32199 0.32206 0.32221 Eigenvalues --- 0.32405 0.32699 0.32810 0.33041 0.33058 Eigenvalues --- 0.33238 0.33373 0.34211 0.36659 0.53996 Eigenvalues --- 0.56136 0.56459 0.59927 0.74551 RFO step: Lambda=-5.00649024D-04 EMin= 6.01087184D-03 Quartic linear search produced a step of 0.17084. Iteration 1 RMS(Cart)= 0.05176038 RMS(Int)= 0.00098769 Iteration 2 RMS(Cart)= 0.00180311 RMS(Int)= 0.00002545 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00002544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82811 0.00007 0.00010 0.00077 0.00088 2.82899 R2 2.08234 -0.00081 0.00027 -0.00136 -0.00108 2.08125 R3 2.06436 -0.00005 0.00008 0.00221 0.00229 2.06665 R4 2.07667 -0.00086 -0.00025 -0.00195 -0.00220 2.07447 R5 2.53833 0.00273 -0.00172 0.00255 0.00082 2.53915 R6 2.06320 -0.00089 0.00004 -0.00148 -0.00144 2.06176 R7 2.77065 0.00050 0.00189 -0.00112 0.00077 2.77143 R8 2.06389 -0.00002 -0.00015 0.00094 0.00079 2.06468 R9 2.54786 0.00683 -0.00351 0.00839 0.00488 2.55273 R10 2.06393 0.00009 -0.00023 0.00139 0.00116 2.06509 R11 2.76727 0.00168 0.00120 0.00064 0.00184 2.76911 R12 2.06171 -0.00015 -0.00030 0.00059 0.00030 2.06201 R13 2.53563 0.00319 -0.00143 0.00468 0.00325 2.53888 R14 2.06376 -0.00023 -0.00014 0.00002 -0.00012 2.06364 R15 2.83526 -0.00002 -0.00004 0.00050 0.00047 2.83572 R16 2.05834 -0.00070 0.00007 -0.00092 -0.00085 2.05749 R17 2.07938 -0.00075 0.00003 -0.00128 -0.00125 2.07813 R18 2.07270 -0.00091 0.00005 -0.00162 -0.00157 2.07113 R19 2.07924 -0.00084 0.00006 -0.00150 -0.00143 2.07781 A1 1.94142 0.00028 -0.00074 0.00023 -0.00054 1.94088 A2 1.95598 -0.00037 -0.00141 -0.00353 -0.00495 1.95103 A3 1.92555 0.00012 0.00176 0.00266 0.00442 1.92997 A4 1.87377 -0.00008 -0.00171 -0.00047 -0.00220 1.87157 A5 1.86127 0.00014 0.00045 0.00407 0.00451 1.86578 A6 1.90254 -0.00007 0.00174 -0.00274 -0.00100 1.90154 A7 2.22517 -0.00135 -0.00230 -0.01044 -0.01280 2.21237 A8 2.01951 0.00037 0.00163 0.00291 0.00448 2.02399 A9 2.03789 0.00098 0.00105 0.00763 0.00862 2.04651 A10 2.27039 -0.00215 -0.00440 -0.01675 -0.02117 2.24922 A11 2.03578 0.00028 0.00430 0.00342 0.00770 2.04347 A12 1.97346 0.00184 0.00015 0.01231 0.01243 1.98589 A13 2.31341 -0.00092 -0.00510 -0.01217 -0.01731 2.29610 A14 1.96029 0.00119 0.00082 0.00993 0.01072 1.97101 A15 2.00913 -0.00028 0.00422 0.00218 0.00637 2.01549 A16 2.30550 0.00164 -0.00373 0.00165 -0.00219 2.30331 A17 2.01117 -0.00154 0.00376 -0.00374 -0.00008 2.01108 A18 1.96393 -0.00007 0.00035 0.00340 0.00365 1.96758 A19 2.23550 0.00213 -0.00230 0.00681 0.00451 2.24000 A20 1.98736 -0.00001 -0.00066 0.00274 0.00207 1.98943 A21 2.05762 -0.00212 0.00314 -0.00967 -0.00653 2.05109 A22 2.16777 0.00023 0.00001 0.00100 0.00101 2.16879 A23 2.07699 0.00043 -0.00098 0.00299 0.00201 2.07900 A24 2.03795 -0.00066 0.00100 -0.00398 -0.00298 2.03496 A25 1.93907 0.00013 -0.00034 0.00012 -0.00023 1.93884 A26 1.94872 -0.00003 -0.00010 0.00007 -0.00004 1.94868 A27 1.94704 0.00000 0.00048 -0.00042 0.00007 1.94710 A28 1.88511 -0.00006 0.00005 -0.00059 -0.00054 1.88457 A29 1.85422 -0.00001 -0.00036 0.00142 0.00106 1.85528 A30 1.88576 -0.00003 0.00026 -0.00056 -0.00030 1.88547 D1 -1.88877 0.00045 0.01665 0.03595 0.05260 -1.83618 D2 1.29192 0.00036 0.00894 0.03232 0.04126 1.33318 D3 0.20903 0.00029 0.01294 0.03310 0.04605 0.25507 D4 -2.89347 0.00020 0.00523 0.02947 0.03471 -2.85875 D5 2.33249 0.00003 0.01544 0.02905 0.04448 2.37697 D6 -0.77000 -0.00006 0.00773 0.02542 0.03314 -0.73686 D7 0.02450 -0.00079 -0.00695 -0.03161 -0.03856 -0.01406 D8 -3.01932 -0.00047 -0.00778 -0.01836 -0.02616 -3.04548 D9 3.12664 -0.00071 0.00085 -0.02805 -0.02719 3.09945 D10 0.08282 -0.00039 0.00002 -0.01480 -0.01478 0.06803 D11 0.77434 0.00093 0.02766 0.04140 0.06905 0.84339 D12 -2.39842 0.00094 0.02239 0.03888 0.06128 -2.33714 D13 -2.46223 0.00055 0.02866 0.02819 0.05684 -2.40539 D14 0.64820 0.00057 0.02339 0.02568 0.04907 0.69727 D15 0.13612 0.00006 -0.01884 -0.00338 -0.02223 0.11389 D16 -3.08989 0.00050 -0.01343 0.01805 0.00461 -3.08528 D17 -2.97363 0.00003 -0.01345 -0.00090 -0.01435 -2.98798 D18 0.08354 0.00046 -0.00804 0.02053 0.01250 0.09604 D19 0.31969 0.00053 0.00914 0.02361 0.03276 0.35245 D20 -2.90336 0.00040 0.01171 0.02135 0.03306 -2.87029 D21 -2.73923 0.00016 0.00366 0.00289 0.00656 -2.73267 D22 0.32091 0.00003 0.00624 0.00063 0.00687 0.32777 D23 3.05634 0.00022 0.00013 0.01037 0.01050 3.06684 D24 -0.05104 0.00022 -0.00092 0.01021 0.00929 -0.04175 D25 -0.00097 0.00026 -0.00234 0.01217 0.00982 0.00886 D26 -3.10835 0.00026 -0.00340 0.01201 0.00861 -3.09974 D27 -2.07647 0.00004 -0.00047 0.00393 0.00346 -2.07301 D28 0.02921 0.00003 -0.00071 0.00330 0.00259 0.03180 D29 2.14127 -0.00004 -0.00011 0.00234 0.00223 2.14349 D30 1.03161 0.00006 0.00052 0.00421 0.00473 1.03634 D31 3.13729 0.00005 0.00028 0.00358 0.00386 3.14115 D32 -1.03384 -0.00002 0.00088 0.00262 0.00350 -1.03034 Item Value Threshold Converged? Maximum Force 0.006830 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.175910 0.001800 NO RMS Displacement 0.051250 0.001200 NO Predicted change in Energy=-2.903446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003751 -0.263898 0.031814 2 6 0 -0.077516 -0.097712 1.517376 3 6 0 0.953249 0.029768 2.369841 4 6 0 2.391386 0.023860 2.082491 5 6 0 3.123572 0.685222 1.159835 6 6 0 2.772689 1.733861 0.198334 7 6 0 1.721103 2.569669 0.223420 8 6 0 1.497725 3.676280 -0.765174 9 1 0 1.482121 4.655878 -0.265694 10 1 0 2.281934 3.699237 -1.530478 11 1 0 0.528456 3.573902 -1.274100 12 1 0 0.986864 2.473551 1.021600 13 1 0 3.513926 1.879078 -0.590340 14 1 0 4.186266 0.438016 1.145071 15 1 0 2.959863 -0.609928 2.767586 16 1 0 0.717113 0.049785 3.436414 17 1 0 -1.081286 -0.106536 1.944841 18 1 0 -0.272747 0.666410 -0.488812 19 1 0 1.014151 -0.528556 -0.292325 20 1 0 -0.694459 -1.039658 -0.308446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497036 0.000000 3 C 2.540502 1.343660 0.000000 4 C 3.160519 2.535668 1.466576 0.000000 5 C 3.450586 3.314783 2.569833 1.350848 0.000000 6 C 3.418448 3.635684 3.306015 2.572847 1.465349 7 C 3.318902 3.467604 3.412891 3.222820 2.528821 8 C 4.288607 4.683421 4.839610 4.716778 3.910942 9 H 5.145705 5.311160 5.350387 5.272222 4.526876 10 H 4.830871 5.410475 5.517508 5.154990 4.126794 11 H 4.087718 4.651912 5.100945 5.228767 4.582918 12 H 3.072428 2.826675 2.791229 3.016481 2.789759 13 H 4.159417 4.609623 4.328936 3.441795 2.154247 14 H 4.384684 4.313404 3.481254 2.066851 1.091167 15 H 4.042621 3.324314 2.143342 1.092799 2.071009 16 H 3.492647 2.082282 1.092584 2.153363 3.373076 17 H 2.204935 1.091036 2.082915 3.477845 4.350167 18 H 1.101352 2.155641 3.174945 3.757934 3.775364 19 H 1.093626 2.156937 2.720764 2.800301 2.834022 20 H 1.097760 2.145112 3.321420 4.045996 4.439416 6 7 8 9 10 6 C 0.000000 7 C 1.343516 0.000000 8 C 2.515327 1.500601 0.000000 9 H 3.227858 2.156064 1.099698 0.000000 10 H 2.663144 2.160234 1.095993 1.776103 0.000000 11 H 3.254288 2.161817 1.099531 1.759838 1.776548 12 H 2.100971 1.088779 2.213617 2.581658 3.113297 13 H 1.092029 2.086464 2.706579 3.456044 2.390532 14 H 2.138627 3.386799 4.622082 5.205095 4.628240 15 H 3.482734 4.256424 5.743677 6.254056 6.123875 16 H 4.188874 4.204895 5.604834 5.958769 6.359024 17 H 4.614160 4.240136 5.320261 5.842782 6.154105 18 H 3.299439 2.846947 3.502893 4.364080 4.099939 19 H 2.907186 3.219436 4.258882 5.205579 4.584161 20 H 4.468819 4.375507 5.220569 6.097413 5.727949 11 12 13 14 15 11 H 0.000000 12 H 2.586725 0.000000 13 H 3.500426 3.055780 0.000000 14 H 5.391264 3.794050 2.353795 0.000000 15 H 6.304871 4.055741 4.216373 2.287970 0.000000 16 H 5.885909 3.432016 5.232898 4.175643 2.431560 17 H 5.147667 3.433143 5.611219 5.355677 4.154660 18 H 3.116426 2.670902 3.977406 4.754422 4.762660 19 H 4.246168 3.277161 3.483445 3.614233 3.627047 20 H 4.869593 4.115641 5.129228 5.302613 4.795906 16 17 18 19 20 16 H 0.000000 17 H 2.341680 0.000000 18 H 4.094808 2.678404 0.000000 19 H 3.784997 3.094166 1.767104 0.000000 20 H 4.147698 2.469342 1.766647 1.783489 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 1.088995 1.608201 0.918334 2 6 0 1.755983 1.118747 -0.329335 3 6 0 1.837010 -0.154311 -0.751450 4 6 0 1.322776 -1.370236 -0.112752 5 6 0 0.113833 -1.663079 0.414021 6 6 0 -1.152604 -0.926110 0.430190 7 6 0 -1.548417 0.068743 -0.381374 8 6 0 -2.908751 0.700963 -0.341466 9 1 0 -3.436869 0.564023 -1.296283 10 1 0 -3.530368 0.273072 0.453331 11 1 0 -2.845264 1.786240 -0.176810 12 1 0 -0.862948 0.434867 -1.143951 13 1 0 -1.874697 -1.300300 1.158949 14 1 0 0.034722 -2.647655 0.877698 15 1 0 2.051673 -2.184301 -0.098016 16 1 0 2.441924 -0.345902 -1.640895 17 1 0 2.244697 1.879620 -0.939737 18 1 0 0.131307 2.102101 0.690581 19 1 0 0.874773 0.790099 1.611757 20 1 0 1.718090 2.350638 1.426374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6630844 1.4236524 1.0869683 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 342.8901199406 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= 1.93D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.001945 -0.003871 -0.001587 Ang= -0.53 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) = -312.019184209 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.000559753 0.000272062 -0.000612035 2 6 -0.001601149 -0.001259018 -0.000902503 3 6 0.000999198 0.000901523 0.001971678 4 6 -0.000944639 -0.001947803 0.002504444 5 6 0.002138501 0.001672780 -0.002005931 6 6 0.000808342 -0.000716122 0.000397777 7 6 -0.000327974 0.000976254 -0.000297500 8 6 -0.000010903 0.000227058 -0.000030731 9 1 -0.000059702 -0.000242894 -0.000239722 10 1 -0.000249958 -0.000023505 0.000212128 11 1 0.000328710 -0.000012164 0.000247578 12 1 -0.000040472 0.000059414 -0.000352169 13 1 -0.000385329 0.000249261 -0.000173934 14 1 -0.000270463 -0.000240594 0.000313958 15 1 0.000295078 0.000083792 -0.000804649 16 1 -0.000503039 0.000265076 -0.000481281 17 1 0.000488220 -0.000121584 -0.000175746 18 1 0.000459724 -0.000431400 0.000222259 19 1 -0.000634976 0.000039293 0.000152671 20 1 0.000070586 0.000248572 0.000053706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504444 RMS 0.000814720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316703 RMS 0.000650596 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.42D-04 DEPred=-2.90D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.0548D+00 5.4782D-01 Trust test= 1.18D+00 RLast= 1.83D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00677 0.01002 0.01571 0.01695 Eigenvalues --- 0.02748 0.02827 0.02832 0.02842 0.02851 Eigenvalues --- 0.02855 0.03029 0.06037 0.07021 0.07101 Eigenvalues --- 0.07175 0.07486 0.14979 0.15975 0.15980 Eigenvalues --- 0.15990 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16013 0.16074 0.16098 0.16296 0.21937 Eigenvalues --- 0.22006 0.22024 0.22077 0.23764 0.31566 Eigenvalues --- 0.31748 0.32185 0.32199 0.32207 0.32230 Eigenvalues --- 0.32367 0.32729 0.32825 0.33046 0.33061 Eigenvalues --- 0.33243 0.33432 0.33820 0.36574 0.53368 Eigenvalues --- 0.56151 0.56466 0.58844 0.76702 RFO step: Lambda=-1.00151263D-04 EMin= 4.91004584D-03 Quartic linear search produced a step of 0.25496. Iteration 1 RMS(Cart)= 0.01487808 RMS(Int)= 0.00017007 Iteration 2 RMS(Cart)= 0.00023470 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82899 0.00013 0.00022 0.00079 0.00101 2.83000 R2 2.08125 -0.00059 -0.00028 -0.00119 -0.00147 2.07978 R3 2.06665 -0.00064 0.00058 -0.00104 -0.00046 2.06619 R4 2.07447 -0.00024 -0.00056 -0.00011 -0.00067 2.07380 R5 2.53915 0.00228 0.00021 0.00252 0.00273 2.54188 R6 2.06176 -0.00052 -0.00037 -0.00082 -0.00119 2.06057 R7 2.77143 0.00130 0.00020 0.00193 0.00213 2.77355 R8 2.06468 -0.00036 0.00020 -0.00090 -0.00069 2.06399 R9 2.55273 0.00332 0.00124 0.00246 0.00371 2.55644 R10 2.06509 -0.00040 0.00030 -0.00107 -0.00078 2.06431 R11 2.76911 0.00051 0.00047 -0.00028 0.00018 2.76929 R12 2.06201 -0.00021 0.00008 -0.00030 -0.00022 2.06179 R13 2.53888 0.00089 0.00083 0.00016 0.00098 2.53986 R14 2.06364 -0.00010 -0.00003 0.00002 -0.00001 2.06363 R15 2.83572 -0.00016 0.00012 -0.00051 -0.00039 2.83534 R16 2.05749 -0.00024 -0.00022 0.00025 0.00004 2.05753 R17 2.07813 -0.00032 -0.00032 -0.00032 -0.00064 2.07749 R18 2.07113 -0.00033 -0.00040 -0.00017 -0.00058 2.07055 R19 2.07781 -0.00040 -0.00037 -0.00051 -0.00088 2.07693 A1 1.94088 0.00009 -0.00014 -0.00076 -0.00090 1.93998 A2 1.95103 0.00002 -0.00126 -0.00004 -0.00130 1.94973 A3 1.92997 0.00001 0.00113 0.00129 0.00241 1.93238 A4 1.87157 -0.00013 -0.00056 -0.00142 -0.00199 1.86958 A5 1.86578 0.00003 0.00115 0.00075 0.00190 1.86768 A6 1.90154 -0.00003 -0.00025 0.00015 -0.00011 1.90143 A7 2.21237 0.00120 -0.00326 0.00493 0.00162 2.21400 A8 2.02399 -0.00059 0.00114 -0.00162 -0.00053 2.02347 A9 2.04651 -0.00061 0.00220 -0.00298 -0.00083 2.04568 A10 2.24922 0.00093 -0.00540 0.00200 -0.00341 2.24581 A11 2.04347 -0.00110 0.00196 -0.00387 -0.00191 2.04156 A12 1.98589 0.00015 0.00317 0.00185 0.00501 1.99090 A13 2.29610 0.00121 -0.00441 0.00147 -0.00294 2.29316 A14 1.97101 0.00008 0.00273 0.00297 0.00570 1.97672 A15 2.01549 -0.00128 0.00162 -0.00438 -0.00276 2.01273 A16 2.30331 0.00123 -0.00056 0.00058 -0.00001 2.30331 A17 2.01108 -0.00105 -0.00002 -0.00213 -0.00218 2.00890 A18 1.96758 -0.00018 0.00093 0.00163 0.00253 1.97011 A19 2.24000 0.00098 0.00115 0.00103 0.00217 2.24218 A20 1.98943 -0.00001 0.00053 0.00114 0.00167 1.99110 A21 2.05109 -0.00097 -0.00167 -0.00184 -0.00351 2.04758 A22 2.16879 0.00001 0.00026 -0.00006 0.00018 2.16897 A23 2.07900 0.00020 0.00051 0.00072 0.00122 2.08022 A24 2.03496 -0.00021 -0.00076 -0.00042 -0.00120 2.03377 A25 1.93884 0.00019 -0.00006 0.00104 0.00098 1.93983 A26 1.94868 0.00001 -0.00001 0.00043 0.00042 1.94910 A27 1.94710 -0.00016 0.00002 -0.00172 -0.00171 1.94540 A28 1.88457 -0.00003 -0.00014 0.00043 0.00029 1.88486 A29 1.85528 -0.00004 0.00027 -0.00030 -0.00003 1.85525 A30 1.88547 0.00004 -0.00008 0.00013 0.00005 1.88552 D1 -1.83618 0.00030 0.01341 0.03053 0.04394 -1.79224 D2 1.33318 0.00019 0.01052 0.01594 0.02646 1.35964 D3 0.25507 0.00021 0.01174 0.02818 0.03992 0.29500 D4 -2.85875 0.00010 0.00885 0.01359 0.02244 -2.83631 D5 2.37697 0.00019 0.01134 0.02924 0.04058 2.41755 D6 -0.73686 0.00008 0.00845 0.01465 0.02310 -0.71375 D7 -0.01406 -0.00009 -0.00983 -0.01075 -0.02058 -0.03464 D8 -3.04548 0.00002 -0.00667 -0.01058 -0.01725 -3.06273 D9 3.09945 0.00001 -0.00693 0.00403 -0.00289 3.09656 D10 0.06803 0.00013 -0.00377 0.00420 0.00043 0.06846 D11 0.84339 0.00055 0.01761 0.01308 0.03069 0.87409 D12 -2.33714 0.00059 0.01562 0.01508 0.03070 -2.30643 D13 -2.40539 0.00036 0.01449 0.01262 0.02711 -2.37828 D14 0.69727 0.00041 0.01251 0.01461 0.02712 0.72439 D15 0.11389 0.00019 -0.00567 -0.00859 -0.01425 0.09965 D16 -3.08528 0.00016 0.00118 -0.00660 -0.00543 -3.09070 D17 -2.98798 0.00012 -0.00366 -0.01075 -0.01440 -3.00238 D18 0.09604 0.00009 0.00319 -0.00876 -0.00558 0.09045 D19 0.35245 0.00006 0.00835 -0.00094 0.00741 0.35987 D20 -2.87029 0.00004 0.00843 0.00406 0.01250 -2.85779 D21 -2.73267 0.00012 0.00167 -0.00280 -0.00114 -2.73380 D22 0.32777 0.00010 0.00175 0.00220 0.00395 0.33172 D23 3.06684 0.00000 0.00268 0.00345 0.00613 3.07297 D24 -0.04175 -0.00008 0.00237 -0.00544 -0.00308 -0.04483 D25 0.00886 -0.00002 0.00250 -0.00182 0.00069 0.00955 D26 -3.09974 -0.00011 0.00219 -0.01072 -0.00852 -3.10826 D27 -2.07301 -0.00009 0.00088 -0.00554 -0.00466 -2.07767 D28 0.03180 0.00001 0.00066 -0.00398 -0.00332 0.02848 D29 2.14349 -0.00005 0.00057 -0.00472 -0.00415 2.13934 D30 1.03634 0.00000 0.00121 0.00317 0.00438 1.04072 D31 3.14115 0.00010 0.00098 0.00473 0.00571 -3.13632 D32 -1.03034 0.00004 0.00089 0.00399 0.00488 -1.02546 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.079865 0.001800 NO RMS Displacement 0.014881 0.001200 NO Predicted change in Energy=-6.647739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002811 -0.277611 0.031710 2 6 0 -0.077674 -0.107270 1.517383 3 6 0 0.952819 0.035306 2.370062 4 6 0 2.391594 0.021345 2.080440 5 6 0 3.125480 0.689789 1.161372 6 6 0 2.773864 1.740608 0.202373 7 6 0 1.723695 2.579000 0.228464 8 6 0 1.498170 3.681886 -0.763487 9 1 0 1.481760 4.663312 -0.268387 10 1 0 2.280477 3.702673 -1.530362 11 1 0 0.528381 3.575485 -1.269583 12 1 0 0.987349 2.483091 1.024753 13 1 0 3.510345 1.884401 -0.590997 14 1 0 4.187166 0.438873 1.145361 15 1 0 2.961057 -0.622556 2.754543 16 1 0 0.713125 0.072559 3.435001 17 1 0 -1.081167 -0.109323 1.943984 18 1 0 -0.242124 0.660305 -0.489427 19 1 0 1.006450 -0.570819 -0.288013 20 1 0 -0.715418 -1.032827 -0.311936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497570 0.000000 3 C 2.543289 1.345104 0.000000 4 C 3.161163 2.535914 1.467702 0.000000 5 C 3.458766 3.319977 2.570941 1.352809 0.000000 6 C 3.432356 3.643511 3.305016 2.574710 1.465447 7 C 3.340716 3.481708 3.413366 3.227616 2.530699 8 C 4.306513 4.695035 4.838810 4.720772 3.912271 9 H 5.166243 5.327218 5.353469 5.281349 4.531546 10 H 4.844635 5.418974 5.515936 5.157752 4.127581 11 H 4.100723 4.658021 5.095098 5.227440 4.580579 12 H 3.094661 2.843753 2.793331 3.024330 2.793958 13 H 4.167116 4.613664 4.327581 3.443712 2.155461 14 H 4.388895 4.315731 3.481919 2.067071 1.091051 15 H 4.035347 3.321140 2.147936 1.092388 2.070623 16 H 3.494218 2.082057 1.092217 2.157479 3.371917 17 H 2.204567 1.090408 2.083160 3.477896 4.352808 18 H 1.100574 2.154879 3.161517 3.734830 3.750569 19 H 1.093383 2.156306 2.726834 2.806929 2.860094 20 H 1.097405 2.147041 3.334222 4.060575 4.459882 6 7 8 9 10 6 C 0.000000 7 C 1.344037 0.000000 8 C 2.515719 1.500396 0.000000 9 H 3.230069 2.156328 1.099359 0.000000 10 H 2.663737 2.160119 1.095688 1.775770 0.000000 11 H 3.252018 2.160070 1.099066 1.759174 1.775957 12 H 2.102195 1.088797 2.212657 2.582637 3.112582 13 H 1.092024 2.084730 2.703619 3.455659 2.387696 14 H 2.140366 3.389622 4.625099 5.211890 4.631128 15 H 3.483268 4.261702 5.748461 6.266325 6.126271 16 H 4.180779 4.193493 5.592034 5.948184 6.347373 17 H 4.617002 4.247039 5.325096 5.851600 6.156544 18 H 3.277472 2.839226 3.497668 4.364023 4.086938 19 H 2.950750 3.271475 4.307362 5.255704 4.629179 20 H 4.486820 4.391652 5.228040 6.105366 5.734537 11 12 13 14 15 11 H 0.000000 12 H 2.582238 0.000000 13 H 3.494618 3.055255 0.000000 14 H 5.390455 3.798974 2.358512 0.000000 15 H 6.303574 4.066047 4.216537 2.284609 0.000000 16 H 5.868367 3.419819 5.226459 4.176793 2.449369 17 H 5.147374 3.441563 5.610974 5.356645 4.154514 18 H 3.114577 2.669624 3.948385 4.726539 4.735973 19 H 4.287640 3.324167 3.519857 3.631941 3.616672 20 H 4.868333 4.128903 5.142487 5.322119 4.805007 16 17 18 19 20 16 H 0.000000 17 H 2.340021 0.000000 18 H 4.081554 2.686598 0.000000 19 H 3.789566 3.090782 1.764984 0.000000 20 H 4.159586 2.464915 1.766977 1.782934 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 1.109067 1.607263 0.919956 2 6 0 1.766713 1.112235 -0.331109 3 6 0 1.829767 -0.161170 -0.759793 4 6 0 1.318528 -1.373969 -0.110252 5 6 0 0.105963 -1.664068 0.414744 6 6 0 -1.158079 -0.922788 0.430102 7 6 0 -1.554968 0.070164 -0.384123 8 6 0 -2.911091 0.710398 -0.337032 9 1 0 -3.446374 0.575835 -1.287797 10 1 0 -3.530176 0.288656 0.462593 11 1 0 -2.838347 1.794996 -0.174853 12 1 0 -0.871321 0.434930 -1.149010 13 1 0 -1.879167 -1.286740 1.165008 14 1 0 0.027517 -2.646126 0.883572 15 1 0 2.046818 -2.187657 -0.081657 16 1 0 2.417140 -0.352123 -1.660607 17 1 0 2.250086 1.870455 -0.947910 18 1 0 0.137790 2.075540 0.699499 19 1 0 0.921485 0.794666 1.627052 20 1 0 1.729140 2.369171 1.409144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6582431 1.4179164 1.0842262 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 342.5737424026 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000568 -0.001189 0.001948 Ang= 0.27 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) = -312.019259741 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0103 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 -0.000232696 -0.000332087 0.000000328 2 6 -0.000273262 0.000093965 -0.000248666 3 6 -0.000032999 -0.000048315 0.000209333 4 6 -0.000046647 -0.000066712 0.000786118 5 6 0.000623955 0.000179760 -0.000804573 6 6 0.000312338 -0.000194842 0.000322256 7 6 -0.000345123 0.000104236 -0.000236365 8 6 0.000059524 0.000102119 0.000033659 9 1 -0.000029277 -0.000085322 -0.000107729 10 1 -0.000086747 -0.000007215 0.000094693 11 1 0.000068209 0.000032106 0.000055305 12 1 0.000182081 0.000140241 -0.000065408 13 1 -0.000046231 0.000173754 0.000086963 14 1 -0.000213566 -0.000163553 0.000033596 15 1 0.000063160 0.000148455 -0.000168276 16 1 -0.000172775 -0.000076605 -0.000179684 17 1 0.000126960 -0.000121302 0.000052488 18 1 0.000172322 -0.000064666 0.000077665 19 1 -0.000194939 0.000023174 -0.000000104 20 1 0.000065714 0.000162810 0.000058401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804573 RMS 0.000222674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820274 RMS 0.000233118 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -7.55D-05 DEPred=-6.65D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.0548D+00 3.3027D-01 Trust test= 1.14D+00 RLast= 1.10D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00442 0.00677 0.01199 0.01593 0.01695 Eigenvalues --- 0.02712 0.02810 0.02829 0.02840 0.02852 Eigenvalues --- 0.02869 0.03030 0.06011 0.07024 0.07104 Eigenvalues --- 0.07175 0.07487 0.14508 0.15872 0.15975 Eigenvalues --- 0.15986 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16025 0.16079 0.16272 0.21858 Eigenvalues --- 0.22003 0.22013 0.22120 0.23826 0.31507 Eigenvalues --- 0.31771 0.32109 0.32198 0.32207 0.32247 Eigenvalues --- 0.32258 0.32689 0.32744 0.33046 0.33068 Eigenvalues --- 0.33243 0.33313 0.33664 0.36596 0.53947 Eigenvalues --- 0.56075 0.56473 0.58292 0.69061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.88010922D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22671 -0.22671 Iteration 1 RMS(Cart)= 0.00604003 RMS(Int)= 0.00002660 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83000 -0.00012 0.00023 -0.00049 -0.00026 2.82973 R2 2.07978 -0.00013 -0.00033 -0.00020 -0.00053 2.07925 R3 2.06619 -0.00018 -0.00010 -0.00019 -0.00029 2.06590 R4 2.07380 -0.00017 -0.00015 -0.00057 -0.00072 2.07307 R5 2.54188 0.00032 0.00062 0.00002 0.00064 2.54252 R6 2.06057 -0.00010 -0.00027 -0.00017 -0.00044 2.06014 R7 2.77355 0.00052 0.00048 -0.00011 0.00038 2.77393 R8 2.06399 -0.00014 -0.00016 -0.00028 -0.00044 2.06355 R9 2.55644 0.00082 0.00084 0.00101 0.00185 2.55828 R10 2.06431 -0.00016 -0.00018 -0.00031 -0.00048 2.06383 R11 2.76929 0.00004 0.00004 -0.00050 -0.00046 2.76884 R12 2.06179 -0.00017 -0.00005 -0.00048 -0.00053 2.06126 R13 2.53986 0.00030 0.00022 0.00062 0.00084 2.54070 R14 2.06363 -0.00007 -0.00000 -0.00021 -0.00021 2.06341 R15 2.83534 -0.00002 -0.00009 -0.00002 -0.00011 2.83523 R16 2.05753 -0.00018 0.00001 -0.00040 -0.00039 2.05714 R17 2.07749 -0.00012 -0.00015 -0.00036 -0.00050 2.07698 R18 2.07055 -0.00013 -0.00013 -0.00040 -0.00053 2.07002 R19 2.07693 -0.00009 -0.00020 -0.00020 -0.00040 2.07653 A1 1.93998 -0.00004 -0.00020 -0.00037 -0.00057 1.93941 A2 1.94973 0.00008 -0.00029 0.00037 0.00008 1.94981 A3 1.93238 -0.00001 0.00055 0.00007 0.00062 1.93300 A4 1.86958 -0.00007 -0.00045 -0.00054 -0.00100 1.86858 A5 1.86768 0.00004 0.00043 0.00044 0.00087 1.86854 A6 1.90143 -0.00001 -0.00002 0.00002 -0.00000 1.90143 A7 2.21400 0.00046 0.00037 0.00029 0.00065 2.21465 A8 2.02347 -0.00015 -0.00012 0.00035 0.00022 2.02369 A9 2.04568 -0.00031 -0.00019 -0.00069 -0.00089 2.04479 A10 2.24581 0.00060 -0.00077 0.00053 -0.00025 2.24557 A11 2.04156 -0.00054 -0.00043 -0.00158 -0.00201 2.03955 A12 1.99090 -0.00007 0.00114 0.00096 0.00210 1.99300 A13 2.29316 0.00071 -0.00067 0.00067 0.00001 2.29317 A14 1.97672 -0.00017 0.00129 0.00053 0.00182 1.97854 A15 2.01273 -0.00054 -0.00063 -0.00113 -0.00175 2.01098 A16 2.30331 0.00049 -0.00000 0.00014 0.00013 2.30344 A17 2.00890 -0.00041 -0.00049 -0.00122 -0.00172 2.00718 A18 1.97011 -0.00008 0.00057 0.00100 0.00157 1.97168 A19 2.24218 0.00037 0.00049 0.00068 0.00117 2.24334 A20 1.99110 -0.00006 0.00038 0.00037 0.00075 1.99185 A21 2.04758 -0.00032 -0.00080 -0.00115 -0.00195 2.04563 A22 2.16897 0.00001 0.00004 0.00013 0.00017 2.16914 A23 2.08022 0.00004 0.00028 0.00006 0.00034 2.08056 A24 2.03377 -0.00005 -0.00027 -0.00030 -0.00058 2.03319 A25 1.93983 0.00009 0.00022 0.00049 0.00071 1.94054 A26 1.94910 -0.00002 0.00010 -0.00017 -0.00007 1.94903 A27 1.94540 -0.00000 -0.00039 0.00007 -0.00032 1.94508 A28 1.88486 -0.00002 0.00007 -0.00012 -0.00005 1.88481 A29 1.85525 -0.00005 -0.00001 -0.00028 -0.00028 1.85497 A30 1.88552 0.00001 0.00001 -0.00001 0.00000 1.88552 D1 -1.79224 0.00005 0.00996 0.00452 0.01448 -1.77776 D2 1.35964 0.00015 0.00600 0.01061 0.01660 1.37624 D3 0.29500 -0.00000 0.00905 0.00383 0.01288 0.30787 D4 -2.83631 0.00010 0.00509 0.00992 0.01501 -2.82131 D5 2.41755 0.00003 0.00920 0.00416 0.01336 2.43092 D6 -0.71375 0.00013 0.00524 0.01025 0.01549 -0.69826 D7 -0.03464 0.00012 -0.00466 0.00416 -0.00050 -0.03514 D8 -3.06273 0.00020 -0.00391 0.00510 0.00119 -3.06154 D9 3.09656 0.00003 -0.00066 -0.00199 -0.00265 3.09391 D10 0.06846 0.00011 0.00010 -0.00105 -0.00096 0.06751 D11 0.87409 0.00020 0.00696 -0.00621 0.00075 0.87484 D12 -2.30643 0.00024 0.00696 -0.00355 0.00342 -2.30302 D13 -2.37828 0.00009 0.00615 -0.00726 -0.00112 -2.37940 D14 0.72439 0.00014 0.00615 -0.00460 0.00154 0.72593 D15 0.09965 0.00030 -0.00323 0.00754 0.00431 0.10396 D16 -3.09070 0.00020 -0.00123 0.00500 0.00377 -3.08694 D17 -3.00238 0.00025 -0.00327 0.00481 0.00154 -3.00084 D18 0.09045 0.00015 -0.00127 0.00227 0.00100 0.09146 D19 0.35987 -0.00002 0.00168 -0.00499 -0.00331 0.35656 D20 -2.85779 -0.00010 0.00283 -0.00674 -0.00391 -2.86170 D21 -2.73380 0.00009 -0.00026 -0.00244 -0.00270 -2.73651 D22 0.33172 0.00001 0.00090 -0.00420 -0.00330 0.32842 D23 3.07297 -0.00004 0.00139 -0.00196 -0.00057 3.07240 D24 -0.04483 0.00004 -0.00070 0.00380 0.00310 -0.04174 D25 0.00955 0.00004 0.00016 -0.00022 -0.00006 0.00948 D26 -3.10826 0.00012 -0.00193 0.00554 0.00361 -3.10465 D27 -2.07767 0.00003 -0.00106 0.00280 0.00174 -2.07593 D28 0.02848 0.00005 -0.00075 0.00286 0.00211 0.03059 D29 2.13934 0.00004 -0.00094 0.00278 0.00184 2.14118 D30 1.04072 -0.00005 0.00099 -0.00282 -0.00183 1.03889 D31 -3.13632 -0.00003 0.00130 -0.00275 -0.00146 -3.13778 D32 -1.02546 -0.00004 0.00111 -0.00284 -0.00173 -1.02719 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.033962 0.001800 NO RMS Displacement 0.006042 0.001200 NO Predicted change in Energy=-9.414304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001941 -0.283775 0.032564 2 6 0 -0.078097 -0.110163 1.517742 3 6 0 0.952280 0.035964 2.370496 4 6 0 2.391263 0.022933 2.080859 5 6 0 3.124996 0.690850 1.159848 6 6 0 2.773583 1.742569 0.202132 7 6 0 1.723409 2.581686 0.227530 8 6 0 1.499634 3.685690 -0.763489 9 1 0 1.484541 4.666837 -0.268385 10 1 0 2.281666 3.705632 -1.530267 11 1 0 0.529807 3.580954 -1.269397 12 1 0 0.987632 2.487843 1.024311 13 1 0 3.510054 1.888409 -0.590718 14 1 0 4.185721 0.437148 1.143236 15 1 0 2.962583 -0.620508 2.753414 16 1 0 0.710362 0.073874 3.434672 17 1 0 -1.080968 -0.114739 1.945193 18 1 0 -0.230282 0.656474 -0.489592 19 1 0 1.002353 -0.588790 -0.285702 20 1 0 -0.724319 -1.030659 -0.311191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497431 0.000000 3 C 2.543875 1.345443 0.000000 4 C 3.162031 2.536248 1.467901 0.000000 5 C 3.460366 3.321071 2.572010 1.353786 0.000000 6 C 3.437560 3.646303 3.306274 2.575448 1.465204 7 C 3.348482 3.486563 3.415793 3.229253 2.531585 8 C 4.316646 4.701250 4.841690 4.722405 3.912812 9 H 5.176604 5.334024 5.356489 5.282701 4.532042 10 H 4.853345 5.423940 5.518123 5.158925 4.127570 11 H 4.112162 4.664979 5.098456 5.229603 4.581369 12 H 3.104354 2.851120 2.797352 3.026922 2.795689 13 H 4.172975 4.616787 4.329266 3.445144 2.155667 14 H 4.388318 4.315084 3.481703 2.066589 1.090770 15 H 4.035072 3.321606 2.149162 1.092132 2.070142 16 H 3.493438 2.080903 1.091985 2.158897 3.374305 17 H 2.204408 1.090177 2.082712 3.477607 4.353834 18 H 1.100292 2.154132 3.156515 3.725734 3.738947 19 H 1.093229 2.156123 2.729141 2.811385 2.869270 20 H 1.097022 2.147071 3.337681 4.066794 4.465957 6 7 8 9 10 6 C 0.000000 7 C 1.344481 0.000000 8 C 2.516166 1.500340 0.000000 9 H 3.230225 2.156581 1.099092 0.000000 10 H 2.663982 2.159804 1.095409 1.775293 0.000000 11 H 3.252628 2.159632 1.098852 1.758603 1.775559 12 H 2.102625 1.088592 2.212060 2.581859 3.111816 13 H 1.091911 2.083810 2.702195 3.453442 2.386208 14 H 2.141013 3.391245 4.626413 5.213378 4.632065 15 H 3.482656 4.262592 5.749101 6.266728 6.126096 16 H 4.182193 4.195371 5.593989 5.950402 6.348958 17 H 4.620110 4.252717 5.332891 5.860480 6.162902 18 H 3.268224 2.835068 3.499111 4.367214 4.085370 19 H 2.968244 3.291694 4.329752 5.277729 4.650554 20 H 4.493285 4.396661 5.233974 6.110839 5.740605 11 12 13 14 15 11 H 0.000000 12 H 2.581780 0.000000 13 H 3.493879 3.054546 0.000000 14 H 5.391662 3.800956 2.359932 0.000000 15 H 6.305052 4.068424 4.216350 2.281968 0.000000 16 H 5.870304 3.422567 5.228248 4.178609 2.453320 17 H 5.156193 3.449719 5.614350 5.355906 4.154434 18 H 3.120643 2.670043 3.939290 4.713313 4.726749 19 H 4.310188 3.343953 3.538095 3.637066 3.616591 20 H 4.874214 4.134513 5.150632 5.327130 4.811785 16 17 18 19 20 16 H 0.000000 17 H 2.337303 0.000000 18 H 4.077264 2.691954 0.000000 19 H 3.790193 3.088987 1.763985 0.000000 20 H 4.160504 2.461174 1.767008 1.782496 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 1.118484 1.606211 0.920351 2 6 0 1.771088 1.108943 -0.332300 3 6 0 1.828782 -0.164695 -0.762108 4 6 0 1.315302 -1.376228 -0.111523 5 6 0 0.102203 -1.662969 0.416594 6 6 0 -1.160696 -0.920203 0.431071 7 6 0 -1.557632 0.073028 -0.383522 8 6 0 -2.913512 0.713655 -0.336546 9 1 0 -3.450027 0.577957 -1.286146 10 1 0 -3.531744 0.293809 0.464353 11 1 0 -2.840044 1.798301 -0.176478 12 1 0 -0.875666 0.435373 -1.150765 13 1 0 -1.883095 -1.282423 1.165377 14 1 0 0.024751 -2.643500 0.888121 15 1 0 2.040590 -2.192196 -0.081464 16 1 0 2.414633 -0.355026 -1.663765 17 1 0 2.257485 1.864812 -0.949199 18 1 0 0.142061 2.064736 0.703564 19 1 0 0.941404 0.796412 1.633105 20 1 0 1.735542 2.375290 1.401198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6580989 1.4145038 1.0827157 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 342.4397354026 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000297 -0.000418 0.000944 Ang= 0.12 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) = -312.019271695 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0103 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 -0.000143098 -0.000156935 0.000103875 2 6 0.000084999 -0.000044926 -0.000042384 3 6 -0.000111445 -0.000131098 -0.000105021 4 6 0.000168797 0.000460842 -0.000008073 5 6 -0.000146516 -0.000244334 -0.000081589 6 6 -0.000003726 0.000106538 0.000146951 7 6 0.000048448 -0.000033813 0.000007931 8 6 0.000046177 -0.000072271 0.000015184 9 1 -0.000008795 0.000031307 0.000033968 10 1 0.000040157 0.000000031 -0.000045588 11 1 -0.000049340 0.000015474 -0.000029842 12 1 0.000007114 -0.000026993 -0.000000324 13 1 0.000054947 0.000014773 0.000030335 14 1 -0.000015331 -0.000018757 -0.000063430 15 1 -0.000032819 0.000014888 0.000032322 16 1 0.000021430 -0.000040184 0.000009777 17 1 -0.000021689 -0.000012882 0.000071341 18 1 0.000076123 0.000083632 -0.000071901 19 1 0.000026745 0.000010588 -0.000017732 20 1 -0.000042178 0.000044121 0.000014199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460842 RMS 0.000094225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372546 RMS 0.000088150 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.20D-05 DEPred=-9.41D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 2.0548D+00 1.1548D-01 Trust test= 1.27D+00 RLast= 3.85D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00345 0.00677 0.01082 0.01579 0.01745 Eigenvalues --- 0.02579 0.02784 0.02833 0.02843 0.02851 Eigenvalues --- 0.02867 0.03070 0.06235 0.07031 0.07084 Eigenvalues --- 0.07171 0.07467 0.15282 0.15785 0.15974 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16072 0.16210 0.16498 0.21892 Eigenvalues --- 0.22002 0.22111 0.22151 0.23731 0.31525 Eigenvalues --- 0.31778 0.32108 0.32201 0.32209 0.32233 Eigenvalues --- 0.32386 0.32705 0.32946 0.33047 0.33067 Eigenvalues --- 0.33243 0.33511 0.34326 0.36567 0.53842 Eigenvalues --- 0.56033 0.56386 0.61187 0.64868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-6.46853420D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76273 -0.77269 0.00995 Iteration 1 RMS(Cart)= 0.00477282 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82973 -0.00003 -0.00021 0.00010 -0.00012 2.82962 R2 2.07925 0.00009 -0.00039 0.00061 0.00022 2.07947 R3 2.06590 0.00003 -0.00022 0.00038 0.00017 2.06607 R4 2.07307 -0.00001 -0.00055 0.00034 -0.00021 2.07286 R5 2.54252 -0.00001 0.00046 -0.00026 0.00020 2.54272 R6 2.06014 0.00005 -0.00032 0.00038 0.00006 2.06019 R7 2.77393 0.00009 0.00027 -0.00057 -0.00031 2.77362 R8 2.06355 0.00000 -0.00033 0.00029 -0.00004 2.06351 R9 2.55828 -0.00014 0.00137 -0.00102 0.00035 2.55863 R10 2.06383 -0.00001 -0.00036 0.00028 -0.00008 2.06375 R11 2.76884 -0.00011 -0.00035 -0.00048 -0.00083 2.76800 R12 2.06126 -0.00001 -0.00040 0.00029 -0.00012 2.06114 R13 2.54070 -0.00012 0.00063 -0.00054 0.00009 2.54079 R14 2.06341 0.00002 -0.00016 0.00020 0.00004 2.06345 R15 2.83523 -0.00001 -0.00008 0.00003 -0.00005 2.83518 R16 2.05714 -0.00000 -0.00030 0.00026 -0.00003 2.05711 R17 2.07698 0.00004 -0.00038 0.00042 0.00004 2.07702 R18 2.07002 0.00006 -0.00040 0.00050 0.00010 2.07012 R19 2.07653 0.00006 -0.00030 0.00040 0.00011 2.07664 A1 1.93941 0.00005 -0.00043 0.00064 0.00021 1.93961 A2 1.94981 0.00000 0.00007 -0.00020 -0.00013 1.94968 A3 1.93300 -0.00002 0.00045 -0.00028 0.00017 1.93317 A4 1.86858 -0.00006 -0.00074 -0.00027 -0.00101 1.86756 A5 1.86854 0.00000 0.00064 -0.00018 0.00046 1.86900 A6 1.90143 0.00003 -0.00000 0.00030 0.00030 1.90173 A7 2.21465 0.00017 0.00048 0.00021 0.00069 2.21534 A8 2.02369 -0.00003 0.00018 -0.00000 0.00017 2.02386 A9 2.04479 -0.00014 -0.00067 -0.00018 -0.00085 2.04393 A10 2.24557 0.00030 -0.00015 0.00098 0.00082 2.24639 A11 2.03955 -0.00013 -0.00151 0.00054 -0.00097 2.03858 A12 1.99300 -0.00016 0.00155 -0.00143 0.00012 1.99312 A13 2.29317 0.00037 0.00003 0.00126 0.00129 2.29446 A14 1.97854 -0.00022 0.00133 -0.00165 -0.00031 1.97823 A15 2.01098 -0.00015 -0.00131 0.00040 -0.00091 2.01007 A16 2.30344 0.00020 0.00010 0.00056 0.00066 2.30410 A17 2.00718 -0.00007 -0.00129 0.00059 -0.00070 2.00648 A18 1.97168 -0.00013 0.00117 -0.00121 -0.00004 1.97163 A19 2.24334 0.00006 0.00087 -0.00032 0.00055 2.24389 A20 1.99185 -0.00007 0.00056 -0.00053 0.00003 1.99187 A21 2.04563 0.00000 -0.00145 0.00087 -0.00058 2.04505 A22 2.16914 -0.00005 0.00013 -0.00035 -0.00023 2.16891 A23 2.08056 0.00000 0.00024 -0.00010 0.00014 2.08070 A24 2.03319 0.00005 -0.00043 0.00052 0.00008 2.03327 A25 1.94054 -0.00003 0.00053 -0.00064 -0.00011 1.94043 A26 1.94903 0.00001 -0.00006 0.00015 0.00009 1.94912 A27 1.94508 0.00003 -0.00023 0.00032 0.00010 1.94518 A28 1.88481 0.00001 -0.00004 0.00011 0.00006 1.88487 A29 1.85497 -0.00001 -0.00022 0.00008 -0.00013 1.85483 A30 1.88552 -0.00001 -0.00000 -0.00002 -0.00002 1.88550 D1 -1.77776 0.00006 0.01061 0.00197 0.01258 -1.76518 D2 1.37624 0.00007 0.01240 -0.00078 0.01162 1.38787 D3 0.30787 0.00002 0.00943 0.00192 0.01135 0.31922 D4 -2.82131 0.00002 0.01122 -0.00083 0.01039 -2.81092 D5 2.43092 0.00004 0.00979 0.00197 0.01176 2.44268 D6 -0.69826 0.00005 0.01159 -0.00078 0.01080 -0.68746 D7 -0.03514 0.00004 -0.00018 -0.00035 -0.00053 -0.03567 D8 -3.06154 0.00006 0.00108 -0.00128 -0.00021 -3.06175 D9 3.09391 0.00004 -0.00199 0.00243 0.00045 3.09436 D10 0.06751 0.00005 -0.00073 0.00150 0.00077 0.06827 D11 0.87484 0.00002 0.00027 -0.00331 -0.00304 0.87180 D12 -2.30302 0.00005 0.00230 -0.00282 -0.00052 -2.30354 D13 -2.37940 0.00001 -0.00112 -0.00229 -0.00342 -2.38281 D14 0.72593 0.00004 0.00091 -0.00181 -0.00090 0.72503 D15 0.10396 0.00013 0.00343 0.00181 0.00524 0.10920 D16 -3.08694 0.00006 0.00293 -0.00010 0.00282 -3.08411 D17 -3.00084 0.00010 0.00132 0.00135 0.00267 -2.99816 D18 0.09146 0.00003 0.00082 -0.00056 0.00026 0.09172 D19 0.35656 -0.00007 -0.00260 -0.00276 -0.00536 0.35120 D20 -2.86170 -0.00008 -0.00310 -0.00243 -0.00554 -2.86724 D21 -2.73651 -0.00000 -0.00205 -0.00091 -0.00296 -2.73947 D22 0.32842 -0.00002 -0.00256 -0.00059 -0.00314 0.32528 D23 3.07240 -0.00002 -0.00050 0.00036 -0.00014 3.07226 D24 -0.04174 -0.00002 0.00239 -0.00253 -0.00014 -0.04187 D25 0.00948 0.00000 -0.00006 0.00008 0.00002 0.00950 D26 -3.10465 -0.00000 0.00284 -0.00282 0.00002 -3.10463 D27 -2.07593 -0.00000 0.00137 -0.00141 -0.00004 -2.07596 D28 0.03059 -0.00001 0.00164 -0.00161 0.00003 0.03062 D29 2.14118 0.00001 0.00144 -0.00131 0.00014 2.14132 D30 1.03889 -0.00000 -0.00144 0.00141 -0.00003 1.03885 D31 -3.13778 -0.00000 -0.00117 0.00120 0.00003 -3.13775 D32 -1.02719 0.00001 -0.00137 0.00151 0.00014 -1.02705 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.018780 0.001800 NO RMS Displacement 0.004776 0.001200 NO Predicted change in Energy=-3.234806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000265 -0.285397 0.033604 2 6 0 -0.078231 -0.113529 1.519033 3 6 0 0.952704 0.034286 2.370989 4 6 0 2.391519 0.024759 2.081204 5 6 0 3.124735 0.691997 1.159022 6 6 0 2.774244 1.744297 0.202282 7 6 0 1.722910 2.582096 0.225644 8 6 0 1.501006 3.687022 -0.764731 9 1 0 1.483244 4.667519 -0.268382 10 1 0 2.285391 3.708816 -1.529127 11 1 0 0.532796 3.581972 -1.273783 12 1 0 0.984805 2.486403 1.020023 13 1 0 3.512586 1.892607 -0.588395 14 1 0 4.185315 0.437935 1.142617 15 1 0 2.964154 -0.617486 2.753717 16 1 0 0.710701 0.070537 3.435182 17 1 0 -1.080377 -0.120032 1.948231 18 1 0 -0.223136 0.658023 -0.487152 19 1 0 0.997426 -0.598729 -0.285427 20 1 0 -0.733366 -1.024870 -0.311296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497370 0.000000 3 C 2.544351 1.345551 0.000000 4 C 3.163779 2.536697 1.467739 0.000000 5 C 3.462297 3.322270 2.572775 1.353969 0.000000 6 C 3.441803 3.649926 3.308389 2.575585 1.464763 7 C 3.350930 3.490467 3.418634 3.229569 2.531557 8 C 4.321026 4.706778 4.845189 4.722767 3.912480 9 H 5.179128 5.337741 5.358601 5.282115 4.531749 10 H 4.860050 5.430314 5.521697 5.159267 4.126966 11 H 4.117032 4.672248 5.103603 5.231114 4.581336 12 H 3.102621 2.852841 2.799825 3.027316 2.796161 13 H 4.179797 4.621666 4.331779 3.445635 2.155309 14 H 4.390012 4.315511 3.481610 2.066244 1.090709 15 H 4.036965 3.321826 2.148772 1.092091 2.069682 16 H 3.493265 2.080366 1.091964 2.158819 3.375600 17 H 2.204492 1.090206 2.082296 3.477458 4.354907 18 H 1.100408 2.154314 3.152875 3.719395 3.730856 19 H 1.093318 2.156045 2.731163 2.816590 2.877126 20 H 1.096911 2.147056 3.340553 4.073167 4.471512 6 7 8 9 10 6 C 0.000000 7 C 1.344528 0.000000 8 C 2.516035 1.500315 0.000000 9 H 3.230082 2.156499 1.099114 0.000000 10 H 2.663849 2.159885 1.095462 1.775395 0.000000 11 H 3.252676 2.159723 1.098908 1.758577 1.775634 12 H 2.102740 1.088575 2.212080 2.581801 3.111910 13 H 1.091932 2.083506 2.701384 3.452647 2.385289 14 H 2.140545 3.391416 4.626020 5.213586 4.631047 15 H 3.481940 4.262530 5.748832 6.265577 6.125387 16 H 4.184653 4.199241 5.598465 5.953608 6.353038 17 H 4.624085 4.257608 5.340165 5.865678 6.170940 18 H 3.261839 2.827938 3.496362 4.362986 4.084820 19 H 2.980723 3.302298 4.341772 5.288636 4.664825 20 H 4.498374 4.396795 5.234496 6.108886 5.744893 11 12 13 14 15 11 H 0.000000 12 H 2.581885 0.000000 13 H 3.493259 3.054387 0.000000 14 H 5.391183 3.801910 2.359032 0.000000 15 H 6.306164 4.069109 4.215573 2.280524 0.000000 16 H 5.876749 3.427030 5.230647 4.178968 2.452717 17 H 5.166095 3.452543 5.619653 5.356105 4.153854 18 H 3.120849 2.659637 3.935742 4.705213 4.721120 19 H 4.320994 3.349984 3.553108 3.643709 3.620051 20 H 4.873658 4.129595 5.159124 5.333581 4.819951 16 17 18 19 20 16 H 0.000000 17 H 2.335659 0.000000 18 H 4.074542 2.696539 0.000000 19 H 3.791181 3.087983 1.763488 0.000000 20 H 4.161892 2.458579 1.767311 1.782668 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 1.122571 1.607105 0.918865 2 6 0 1.775756 1.106242 -0.331977 3 6 0 1.830183 -0.167862 -0.761164 4 6 0 1.312462 -1.378051 -0.111808 5 6 0 0.099089 -1.662244 0.417524 6 6 0 -1.163216 -0.919313 0.430606 7 6 0 -1.558701 0.075618 -0.382695 8 6 0 -2.914798 0.715802 -0.336722 9 1 0 -3.449507 0.582004 -1.287635 10 1 0 -3.534429 0.294130 0.462206 11 1 0 -2.841978 1.800199 -0.174304 12 1 0 -0.875419 0.439729 -1.147903 13 1 0 -1.887432 -1.282740 1.162553 14 1 0 0.020982 -2.642349 0.889688 15 1 0 2.035533 -2.195919 -0.081432 16 1 0 2.417285 -0.359410 -1.661723 17 1 0 2.265305 1.859753 -0.949320 18 1 0 0.142374 2.057534 0.701549 19 1 0 0.951636 0.800387 1.636731 20 1 0 1.735574 2.382899 1.393822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6584990 1.4125983 1.0812896 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 342.3625747973 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000293 0.000024 0.000638 Ang= 0.08 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) = -312.019275955 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0103 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 -0.000052441 -0.000066320 0.000072435 2 6 0.000052210 0.000072778 0.000012848 3 6 -0.000119912 -0.000021548 -0.000099980 4 6 0.000183621 0.000282067 -0.000164823 5 6 -0.000197618 -0.000295550 0.000159494 6 6 -0.000048844 0.000162544 -0.000061627 7 6 -0.000007012 -0.000091492 -0.000008149 8 6 0.000012592 -0.000027608 0.000001097 9 1 0.000000169 0.000029355 0.000019475 10 1 0.000017326 -0.000003588 -0.000013107 11 1 -0.000016405 0.000008075 -0.000014049 12 1 -0.000004109 -0.000026069 0.000029836 13 1 0.000052359 -0.000017525 0.000040976 14 1 0.000031996 0.000017974 -0.000056362 15 1 -0.000044180 -0.000021691 0.000073068 16 1 0.000074336 -0.000036236 0.000038763 17 1 -0.000012564 -0.000036941 0.000030136 18 1 0.000040596 0.000047171 -0.000036146 19 1 0.000055190 0.000005559 -0.000012300 20 1 -0.000017310 0.000019047 -0.000011587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295550 RMS 0.000083721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276457 RMS 0.000050242 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -4.26D-06 DEPred=-3.23D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 2.0548D+00 9.1911D-02 Trust test= 1.32D+00 RLast= 3.06D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00265 0.00677 0.00867 0.01572 0.01787 Eigenvalues --- 0.02503 0.02789 0.02833 0.02843 0.02859 Eigenvalues --- 0.02883 0.03052 0.06213 0.07006 0.07051 Eigenvalues --- 0.07174 0.07351 0.15278 0.15940 0.15974 Eigenvalues --- 0.15988 0.15999 0.16000 0.16002 0.16013 Eigenvalues --- 0.16049 0.16084 0.16289 0.16779 0.21979 Eigenvalues --- 0.22002 0.22142 0.22146 0.24019 0.31555 Eigenvalues --- 0.31780 0.32120 0.32209 0.32213 0.32229 Eigenvalues --- 0.32367 0.32718 0.32972 0.33048 0.33074 Eigenvalues --- 0.33250 0.33529 0.34110 0.36739 0.53566 Eigenvalues --- 0.56353 0.56621 0.59170 0.76859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.31374528D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57199 -0.41053 -0.22163 0.06017 Iteration 1 RMS(Cart)= 0.00305865 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82962 -0.00001 -0.00017 0.00008 -0.00009 2.82953 R2 2.07947 0.00005 0.00013 0.00005 0.00017 2.07965 R3 2.06607 0.00005 0.00008 0.00008 0.00015 2.06623 R4 2.07286 0.00000 -0.00020 0.00011 -0.00009 2.07277 R5 2.54272 -0.00009 0.00006 -0.00002 0.00004 2.54276 R6 2.06019 0.00002 0.00003 0.00001 0.00005 2.06024 R7 2.77362 -0.00003 -0.00024 0.00004 -0.00020 2.77342 R8 2.06351 0.00002 -0.00005 0.00008 0.00002 2.06354 R9 2.55863 -0.00028 0.00027 -0.00043 -0.00016 2.55847 R10 2.06375 0.00003 -0.00008 0.00014 0.00006 2.06382 R11 2.76800 0.00003 -0.00056 0.00031 -0.00025 2.76775 R12 2.06114 0.00003 -0.00014 0.00017 0.00003 2.06117 R13 2.54079 -0.00007 0.00013 -0.00012 0.00001 2.54080 R14 2.06345 0.00000 -0.00001 0.00001 0.00000 2.06345 R15 2.83518 0.00001 -0.00002 0.00003 0.00001 2.83519 R16 2.05711 0.00003 -0.00008 0.00011 0.00003 2.05714 R17 2.07702 0.00004 -0.00002 0.00011 0.00009 2.07712 R18 2.07012 0.00002 0.00001 0.00004 0.00005 2.07017 R19 2.07664 0.00002 0.00005 0.00001 0.00006 2.07669 A1 1.93961 0.00002 0.00008 0.00009 0.00017 1.93978 A2 1.94968 -0.00002 0.00002 -0.00017 -0.00016 1.94952 A3 1.93317 0.00003 0.00005 0.00022 0.00027 1.93345 A4 1.86756 -0.00003 -0.00062 -0.00009 -0.00071 1.86685 A5 1.86900 -0.00000 0.00029 -0.00007 0.00021 1.86922 A6 1.90173 0.00001 0.00018 0.00003 0.00020 1.90193 A7 2.21534 -0.00009 0.00040 -0.00040 -0.00000 2.21534 A8 2.02386 0.00006 0.00017 0.00009 0.00026 2.02412 A9 2.04393 0.00003 -0.00058 0.00031 -0.00027 2.04366 A10 2.24639 -0.00003 0.00064 -0.00014 0.00050 2.24688 A11 2.03858 0.00010 -0.00077 0.00073 -0.00004 2.03854 A12 1.99312 -0.00007 0.00011 -0.00062 -0.00051 1.99261 A13 2.29446 -0.00003 0.00092 -0.00019 0.00073 2.29518 A14 1.97823 -0.00007 -0.00023 -0.00046 -0.00069 1.97754 A15 2.01007 0.00010 -0.00064 0.00063 -0.00000 2.01006 A16 2.30410 -0.00007 0.00040 -0.00020 0.00020 2.30430 A17 2.00648 0.00009 -0.00055 0.00058 0.00003 2.00651 A18 1.97163 -0.00002 0.00008 -0.00040 -0.00032 1.97131 A19 2.24389 -0.00007 0.00037 -0.00035 0.00002 2.24391 A20 1.99187 -0.00002 0.00004 -0.00025 -0.00021 1.99167 A21 2.04505 0.00010 -0.00044 0.00060 0.00016 2.04521 A22 2.16891 -0.00001 -0.00011 -0.00000 -0.00012 2.16879 A23 2.08070 -0.00002 0.00006 -0.00015 -0.00008 2.08062 A24 2.03327 0.00003 0.00003 0.00015 0.00018 2.03345 A25 1.94043 -0.00001 -0.00001 -0.00003 -0.00003 1.94040 A26 1.94912 -0.00001 0.00001 -0.00007 -0.00005 1.94907 A27 1.94518 0.00002 0.00011 0.00004 0.00015 1.94533 A28 1.88487 0.00000 0.00001 0.00000 0.00001 1.88488 A29 1.85483 -0.00000 -0.00012 0.00006 -0.00006 1.85477 A30 1.88550 -0.00000 -0.00001 -0.00000 -0.00002 1.88548 D1 -1.76518 0.00004 0.00689 -0.00005 0.00684 -1.75834 D2 1.38787 0.00004 0.00774 0.00043 0.00817 1.39603 D3 0.31922 -0.00001 0.00617 -0.00022 0.00594 0.32516 D4 -2.81092 -0.00000 0.00701 0.00026 0.00727 -2.80365 D5 2.44268 0.00001 0.00644 -0.00016 0.00629 2.44896 D6 -0.68746 0.00002 0.00729 0.00032 0.00761 -0.67985 D7 -0.03567 -0.00001 0.00085 0.00010 0.00095 -0.03472 D8 -3.06175 -0.00000 0.00111 0.00049 0.00160 -3.06015 D9 3.09436 -0.00001 0.00000 -0.00039 -0.00039 3.09397 D10 0.06827 -0.00001 0.00026 0.00001 0.00027 0.06854 D11 0.87180 -0.00005 -0.00346 0.00027 -0.00319 0.86861 D12 -2.30354 -0.00004 -0.00159 -0.00029 -0.00188 -2.30542 D13 -2.38281 -0.00005 -0.00377 -0.00004 -0.00381 -2.38662 D14 0.72503 -0.00004 -0.00190 -0.00060 -0.00250 0.72254 D15 0.10920 0.00000 0.00455 -0.00079 0.00376 0.11295 D16 -3.08411 -0.00002 0.00255 -0.00114 0.00142 -3.08270 D17 -2.99816 -0.00001 0.00265 -0.00021 0.00243 -2.99573 D18 0.09172 -0.00003 0.00065 -0.00055 0.00009 0.09181 D19 0.35120 -0.00006 -0.00405 -0.00046 -0.00451 0.34669 D20 -2.86724 -0.00006 -0.00455 -0.00043 -0.00498 -2.87222 D21 -2.73947 -0.00004 -0.00206 -0.00015 -0.00221 -2.74168 D22 0.32528 -0.00004 -0.00257 -0.00012 -0.00269 0.32259 D23 3.07226 -0.00001 -0.00054 -0.00052 -0.00106 3.07120 D24 -0.04187 -0.00001 0.00061 -0.00060 0.00001 -0.04187 D25 0.00950 -0.00001 -0.00004 -0.00052 -0.00056 0.00894 D26 -3.10463 -0.00001 0.00111 -0.00060 0.00051 -3.10412 D27 -2.07596 0.00001 0.00054 0.00002 0.00056 -2.07540 D28 0.03062 0.00000 0.00056 -0.00004 0.00051 0.03114 D29 2.14132 0.00000 0.00062 -0.00006 0.00056 2.14188 D30 1.03885 -0.00000 -0.00058 0.00009 -0.00049 1.03836 D31 -3.13775 -0.00001 -0.00056 0.00003 -0.00053 -3.13828 D32 -1.02705 -0.00000 -0.00049 0.00001 -0.00049 -1.02754 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010448 0.001800 NO RMS Displacement 0.003059 0.001200 NO Predicted change in Energy=-1.155247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001013 -0.285378 0.034311 2 6 0 -0.078311 -0.114060 1.519791 3 6 0 0.953007 0.033778 2.371312 4 6 0 2.391698 0.025980 2.081396 5 6 0 3.124501 0.692041 1.158158 6 6 0 2.774448 1.744648 0.201797 7 6 0 1.721914 2.580979 0.223859 8 6 0 1.501255 3.687295 -0.765247 9 1 0 1.481456 4.667002 -0.267310 10 1 0 2.287436 3.711025 -1.527776 11 1 0 0.534315 3.582311 -1.276783 12 1 0 0.982422 2.483473 1.016747 13 1 0 3.514479 1.894870 -0.586939 14 1 0 4.185142 0.438165 1.141785 15 1 0 2.964661 -0.615189 2.754711 16 1 0 0.711618 0.068023 3.435723 17 1 0 -1.080085 -0.122277 1.949889 18 1 0 -0.217607 0.659826 -0.486052 19 1 0 0.995102 -0.604093 -0.284591 20 1 0 -0.738278 -1.020189 -0.311525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497324 0.000000 3 C 2.544326 1.345571 0.000000 4 C 3.164265 2.536919 1.467632 0.000000 5 C 3.462256 3.322436 2.573021 1.353885 0.000000 6 C 3.442708 3.651046 3.309308 2.575502 1.464631 7 C 3.349688 3.490485 3.419211 3.229099 2.531452 8 C 4.321832 4.708155 4.846315 4.722446 3.912282 9 H 5.178298 5.337149 5.358018 5.280535 4.531211 10 H 4.862957 5.432835 5.523200 5.159123 4.126643 11 H 4.118806 4.675392 5.106465 5.232086 4.581665 12 H 3.098203 2.850506 2.799414 3.026353 2.796020 13 H 4.183076 4.624095 4.333135 3.445780 2.155051 14 H 4.390206 4.315655 3.481661 2.066206 1.090726 15 H 4.037893 3.322023 2.148233 1.092125 2.069633 16 H 3.493185 2.080369 1.091976 2.158389 3.376197 17 H 2.204641 1.090231 2.082166 3.477435 4.355284 18 H 1.100501 2.154463 3.150684 3.715108 3.724802 19 H 1.093400 2.155956 2.731753 2.818753 2.880248 20 H 1.096864 2.147172 3.341992 4.076432 4.473563 6 7 8 9 10 6 C 0.000000 7 C 1.344532 0.000000 8 C 2.515963 1.500318 0.000000 9 H 3.229868 2.156516 1.099164 0.000000 10 H 2.663689 2.159872 1.095488 1.775464 0.000000 11 H 3.252906 2.159857 1.098938 1.758598 1.775669 12 H 2.102704 1.088589 2.212211 2.581790 3.112000 13 H 1.091933 2.083610 2.701416 3.452544 2.385210 14 H 2.140218 3.391421 4.625675 5.213304 4.630276 15 H 3.481721 4.262056 5.748307 6.263710 6.124905 16 H 4.186242 4.201395 5.600965 5.954470 6.355391 17 H 4.625869 4.258870 5.343044 5.866401 6.174833 18 H 3.256127 2.820735 3.492564 4.357996 4.082921 19 H 2.986508 3.306276 4.347784 5.293514 4.672887 20 H 4.499674 4.394041 5.232760 6.105189 5.746181 11 12 13 14 15 11 H 0.000000 12 H 2.582348 0.000000 13 H 3.493525 3.054436 0.000000 14 H 5.391073 3.802150 2.358022 0.000000 15 H 6.307022 4.068354 4.215368 2.280496 0.000000 16 H 5.881272 3.429166 5.232133 4.179059 2.450870 17 H 5.171235 3.451756 5.622669 5.356281 4.153393 18 H 3.119544 2.650314 3.932427 4.699275 4.717525 19 H 4.326979 3.350628 3.561389 3.646533 3.621691 20 H 4.871778 4.123199 5.163272 5.336570 4.824686 16 17 18 19 20 16 H 0.000000 17 H 2.335405 0.000000 18 H 4.073575 2.699882 0.000000 19 H 3.791153 3.087305 1.763162 0.000000 20 H 4.162725 2.457046 1.767487 1.782826 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 1.123077 1.607182 0.918438 2 6 0 1.776881 1.105641 -0.331752 3 6 0 1.830929 -0.168629 -0.760560 4 6 0 1.311408 -1.378542 -0.112367 5 6 0 0.098349 -1.661863 0.417938 6 6 0 -1.164029 -0.919305 0.430333 7 6 0 -1.558303 0.077267 -0.381552 8 6 0 -2.915124 0.716047 -0.337366 9 1 0 -3.447558 0.583587 -1.289799 10 1 0 -3.536128 0.292120 0.459336 11 1 0 -2.843889 1.800232 -0.172647 12 1 0 -0.873677 0.443105 -1.144754 13 1 0 -1.889504 -1.284902 1.159952 14 1 0 0.019818 -2.642044 0.889913 15 1 0 2.033819 -2.197073 -0.082949 16 1 0 2.419869 -0.360945 -1.659769 17 1 0 2.268485 1.858350 -0.948484 18 1 0 0.140123 2.051906 0.701358 19 1 0 0.956670 0.801606 1.638771 20 1 0 1.732842 2.387274 1.390405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6590474 1.4122921 1.0809871 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 342.3583477657 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000010 0.000089 0.000131 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) = -312.019277426 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0103 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 -0.000017268 0.000040762 0.000016595 2 6 -0.000001319 -0.000014104 0.000026043 3 6 -0.000031386 0.000045893 -0.000017300 4 6 0.000067243 0.000039799 -0.000087247 5 6 -0.000088715 -0.000150388 0.000130759 6 6 -0.000030597 0.000106201 -0.000103534 7 6 -0.000016238 -0.000040643 0.000000663 8 6 -0.000008713 -0.000005766 -0.000010949 9 1 0.000005470 0.000002371 0.000006875 10 1 0.000003186 -0.000001756 -0.000000472 11 1 0.000000191 0.000004186 -0.000003174 12 1 -0.000010831 -0.000021342 0.000007708 13 1 0.000020704 -0.000012819 0.000023721 14 1 0.000017714 0.000014089 -0.000029985 15 1 -0.000025615 -0.000018231 0.000036868 16 1 0.000043275 0.000000588 0.000022663 17 1 0.000002592 -0.000018671 0.000004395 18 1 0.000021522 0.000016560 -0.000018306 19 1 0.000047559 0.000003089 -0.000003462 20 1 0.000001228 0.000010181 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150388 RMS 0.000041790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155600 RMS 0.000051687 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.47D-06 DEPred=-1.16D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 2.0548D+00 6.1686D-02 Trust test= 1.27D+00 RLast= 2.06D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00677 0.00810 0.01568 0.01799 Eigenvalues --- 0.02469 0.02799 0.02831 0.02845 0.02865 Eigenvalues --- 0.02881 0.03058 0.06277 0.06959 0.07048 Eigenvalues --- 0.07174 0.07273 0.14625 0.15941 0.15973 Eigenvalues --- 0.15988 0.15994 0.16000 0.16001 0.16008 Eigenvalues --- 0.16063 0.16065 0.16188 0.16342 0.21853 Eigenvalues --- 0.21979 0.22020 0.22164 0.24352 0.31547 Eigenvalues --- 0.31786 0.32108 0.32210 0.32212 0.32227 Eigenvalues --- 0.32364 0.32718 0.32959 0.33049 0.33077 Eigenvalues --- 0.33249 0.33494 0.34109 0.36736 0.54323 Eigenvalues --- 0.56387 0.56832 0.59861 0.80039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-7.82025131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49257 -0.41929 -0.12298 0.04916 0.00055 Iteration 1 RMS(Cart)= 0.00183808 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82953 0.00001 -0.00004 0.00002 -0.00002 2.82951 R2 2.07965 0.00002 0.00013 -0.00002 0.00011 2.07975 R3 2.06623 0.00004 0.00010 0.00003 0.00013 2.06636 R4 2.07277 -0.00001 -0.00002 -0.00002 -0.00005 2.07273 R5 2.54276 -0.00006 0.00000 -0.00003 -0.00003 2.54273 R6 2.06024 -0.00000 0.00005 -0.00003 0.00002 2.06026 R7 2.77342 -0.00006 -0.00014 -0.00000 -0.00014 2.77328 R8 2.06354 0.00001 0.00003 -0.00000 0.00003 2.06356 R9 2.55847 -0.00013 -0.00015 -0.00003 -0.00018 2.55829 R10 2.06382 0.00002 0.00005 0.00000 0.00005 2.06387 R11 2.76775 0.00008 -0.00016 0.00022 0.00006 2.76781 R12 2.06117 0.00001 0.00003 -0.00000 0.00003 2.06121 R13 2.54080 -0.00001 -0.00003 0.00001 -0.00002 2.54077 R14 2.06345 -0.00001 0.00001 -0.00003 -0.00002 2.06344 R15 2.83519 0.00000 0.00001 0.00001 0.00002 2.83521 R16 2.05714 0.00002 0.00003 -0.00002 0.00001 2.05714 R17 2.07712 0.00001 0.00007 -0.00003 0.00005 2.07716 R18 2.07017 0.00000 0.00006 -0.00002 0.00004 2.07021 R19 2.07669 0.00000 0.00006 -0.00002 0.00004 2.07673 A1 1.93978 0.00002 0.00013 0.00006 0.00018 1.93997 A2 1.94952 -0.00003 -0.00009 -0.00006 -0.00015 1.94937 A3 1.93345 0.00002 0.00011 0.00003 0.00014 1.93359 A4 1.86685 -0.00002 -0.00037 -0.00001 -0.00039 1.86646 A5 1.86922 -0.00000 0.00009 0.00002 0.00011 1.86933 A6 1.90193 0.00001 0.00012 -0.00002 0.00010 1.90203 A7 2.21534 -0.00015 0.00002 -0.00031 -0.00029 2.21504 A8 2.02412 0.00008 0.00013 0.00012 0.00025 2.02437 A9 2.04366 0.00007 -0.00015 0.00019 0.00004 2.04370 A10 2.24688 -0.00016 0.00032 -0.00022 0.00009 2.24698 A11 2.03854 0.00013 0.00001 0.00024 0.00025 2.03879 A12 1.99261 0.00003 -0.00035 -0.00004 -0.00039 1.99222 A13 2.29518 -0.00015 0.00045 -0.00014 0.00031 2.29550 A14 1.97754 0.00003 -0.00046 -0.00005 -0.00051 1.97703 A15 2.01006 0.00012 0.00002 0.00019 0.00021 2.01027 A16 2.30430 -0.00009 0.00014 0.00002 0.00016 2.30446 A17 2.00651 0.00008 0.00005 0.00010 0.00016 2.00667 A18 1.97131 0.00001 -0.00024 -0.00012 -0.00036 1.97094 A19 2.24391 -0.00005 -0.00001 -0.00001 -0.00002 2.24389 A20 1.99167 -0.00000 -0.00014 -0.00009 -0.00023 1.99144 A21 2.04521 0.00006 0.00014 0.00009 0.00023 2.04544 A22 2.16879 0.00000 -0.00008 0.00002 -0.00006 2.16873 A23 2.08062 -0.00001 -0.00005 -0.00003 -0.00008 2.08054 A24 2.03345 0.00001 0.00012 0.00000 0.00013 2.03357 A25 1.94040 -0.00001 -0.00006 -0.00003 -0.00009 1.94031 A26 1.94907 -0.00000 -0.00002 -0.00002 -0.00003 1.94903 A27 1.94533 0.00001 0.00010 0.00003 0.00013 1.94546 A28 1.88488 0.00000 0.00001 -0.00002 -0.00001 1.88487 A29 1.85477 0.00000 -0.00003 0.00003 0.00000 1.85477 A30 1.88548 -0.00000 -0.00001 0.00001 0.00000 1.88549 D1 -1.75834 0.00003 0.00355 0.00011 0.00365 -1.75469 D2 1.39603 0.00001 0.00403 -0.00009 0.00395 1.39998 D3 0.32516 0.00001 0.00310 0.00009 0.00318 0.32835 D4 -2.80365 -0.00002 0.00358 -0.00011 0.00348 -2.80017 D5 2.44896 0.00001 0.00327 0.00003 0.00330 2.45226 D6 -0.67985 -0.00001 0.00376 -0.00017 0.00359 -0.67625 D7 -0.03472 -0.00005 0.00047 -0.00052 -0.00006 -0.03477 D8 -3.06015 -0.00006 0.00073 -0.00031 0.00042 -3.05972 D9 3.09397 -0.00002 -0.00002 -0.00033 -0.00035 3.09362 D10 0.06854 -0.00004 0.00024 -0.00011 0.00013 0.06867 D11 0.86861 -0.00007 -0.00185 0.00009 -0.00176 0.86685 D12 -2.30542 -0.00007 -0.00115 -0.00018 -0.00133 -2.30675 D13 -2.38662 -0.00006 -0.00209 -0.00011 -0.00220 -2.38881 D14 0.72254 -0.00005 -0.00139 -0.00038 -0.00177 0.72077 D15 0.11295 -0.00006 0.00203 -0.00040 0.00163 0.11458 D16 -3.08270 -0.00004 0.00072 -0.00022 0.00050 -3.08220 D17 -2.99573 -0.00006 0.00133 -0.00012 0.00121 -2.99452 D18 0.09181 -0.00005 0.00002 0.00005 0.00007 0.09188 D19 0.34669 -0.00004 -0.00245 -0.00010 -0.00255 0.34414 D20 -2.87222 -0.00003 -0.00267 -0.00014 -0.00281 -2.87503 D21 -2.74168 -0.00006 -0.00117 -0.00027 -0.00144 -2.74313 D22 0.32259 -0.00004 -0.00139 -0.00031 -0.00170 0.32089 D23 3.07120 0.00000 -0.00051 -0.00004 -0.00055 3.07065 D24 -0.04187 -0.00000 -0.00016 0.00014 -0.00002 -0.04189 D25 0.00894 -0.00001 -0.00027 0.00000 -0.00027 0.00868 D26 -3.10412 -0.00002 0.00008 0.00019 0.00026 -3.10386 D27 -2.07540 0.00000 0.00019 0.00024 0.00043 -2.07497 D28 0.03114 -0.00000 0.00015 0.00018 0.00033 0.03147 D29 2.14188 -0.00000 0.00020 0.00020 0.00040 2.14228 D30 1.03836 0.00001 -0.00015 0.00006 -0.00009 1.03827 D31 -3.13828 -0.00000 -0.00019 -0.00000 -0.00019 -3.13847 D32 -1.02754 0.00000 -0.00015 0.00003 -0.00012 -1.02766 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007072 0.001800 NO RMS Displacement 0.001838 0.001200 NO Predicted change in Energy=-3.908700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000864 -0.284151 0.034755 2 6 0 -0.078273 -0.114126 1.520367 3 6 0 0.953204 0.033372 2.371732 4 6 0 2.391776 0.026294 2.081591 5 6 0 3.124259 0.691764 1.157813 6 6 0 2.774376 1.744524 0.201515 7 6 0 1.721043 2.579852 0.222727 8 6 0 1.500955 3.686858 -0.765749 9 1 0 1.479947 4.666119 -0.266931 10 1 0 2.288166 3.711730 -1.527206 11 1 0 0.534746 3.581807 -1.278692 12 1 0 0.980727 2.481189 1.014707 13 1 0 3.515475 1.895803 -0.586003 14 1 0 4.184977 0.438140 1.141299 15 1 0 2.964785 -0.614338 2.755423 16 1 0 0.712388 0.066263 3.436329 17 1 0 -1.079941 -0.123354 1.950716 18 1 0 -0.214158 0.662243 -0.484928 19 1 0 0.994608 -0.605312 -0.283943 20 1 0 -0.740037 -1.016447 -0.312266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497312 0.000000 3 C 2.544117 1.345556 0.000000 4 C 3.163960 2.536894 1.467556 0.000000 5 C 3.461223 3.322215 2.573045 1.353790 0.000000 6 C 3.441699 3.651240 3.309766 2.575536 1.464661 7 C 3.347060 3.489832 3.419409 3.228919 2.531458 8 C 4.320321 4.708265 4.846831 4.722355 3.912262 9 H 5.175808 5.336031 5.357457 5.279675 4.530911 10 H 4.862761 5.433683 5.523962 5.159127 4.126570 11 H 4.117967 4.676585 5.108042 5.232756 4.581974 12 H 3.093693 2.848304 2.798943 3.025857 2.795935 13 H 4.183561 4.625109 4.333830 3.445841 2.154914 14 H 4.389466 4.315552 3.481689 2.066237 1.090743 15 H 4.038086 3.322014 2.147838 1.092153 2.069708 16 H 3.493169 2.080528 1.091990 2.158068 3.376390 17 H 2.204806 1.090240 2.082185 3.477404 4.355273 18 H 1.100557 2.154628 3.149400 3.712457 3.720820 19 H 1.093471 2.155892 2.731711 2.818999 2.880361 20 H 1.096839 2.147244 3.342608 4.077512 4.473466 6 7 8 9 10 6 C 0.000000 7 C 1.344519 0.000000 8 C 2.515921 1.500328 0.000000 9 H 3.229660 2.156479 1.099188 0.000000 10 H 2.663602 2.159871 1.095507 1.775492 0.000000 11 H 3.253084 2.159971 1.098956 1.758635 1.775702 12 H 2.102649 1.088593 2.212306 2.581809 3.112065 13 H 1.091924 2.083735 2.701569 3.452511 2.385318 14 H 2.140007 3.391412 4.625470 5.213071 4.629817 15 H 3.481801 4.261959 5.748194 6.262795 6.124834 16 H 4.187169 4.202708 5.602500 5.954994 6.356822 17 H 4.626492 4.258965 5.343961 5.866007 6.176403 18 H 3.251749 2.814783 3.488376 4.352992 4.080115 19 H 2.987469 3.306008 4.348706 5.293754 4.675023 20 H 4.498670 4.390501 5.229605 6.100979 5.744714 11 12 13 14 15 11 H 0.000000 12 H 2.582622 0.000000 13 H 3.493876 3.054488 0.000000 14 H 5.391028 3.802275 2.357241 0.000000 15 H 6.307678 4.068030 4.215352 2.280784 0.000000 16 H 5.884049 3.430471 5.232941 4.179035 2.449519 17 H 5.173442 3.450523 5.624036 5.356285 4.153122 18 H 3.116853 2.642957 3.929638 4.695448 4.715423 19 H 4.328159 3.348608 3.563929 3.646719 3.622075 20 H 4.868572 4.117687 5.163866 5.337081 4.826812 16 17 18 19 20 16 H 0.000000 17 H 2.335689 0.000000 18 H 4.073075 2.701685 0.000000 19 H 3.790922 3.087027 1.763011 0.000000 20 H 4.163384 2.456468 1.767586 1.782926 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 1.121122 1.607094 0.918250 2 6 0 1.776795 1.106182 -0.331200 3 6 0 1.831747 -0.168047 -0.759969 4 6 0 1.311850 -1.378142 -0.112589 5 6 0 0.098996 -1.661682 0.417821 6 6 0 -1.163863 -0.919877 0.429833 7 6 0 -1.557690 0.077756 -0.380943 8 6 0 -2.915201 0.715166 -0.337830 9 1 0 -3.446064 0.583470 -1.291274 10 1 0 -3.536963 0.289427 0.457339 11 1 0 -2.845394 1.799212 -0.171468 12 1 0 -0.872249 0.445173 -1.142659 13 1 0 -1.889960 -1.287412 1.157843 14 1 0 0.020427 -2.642030 0.889483 15 1 0 2.034444 -2.196572 -0.083799 16 1 0 2.422176 -0.360512 -1.658185 17 1 0 2.269223 1.859041 -0.947107 18 1 0 0.136579 2.048182 0.700667 19 1 0 0.957062 0.801651 1.639376 20 1 0 1.728181 2.389664 1.389547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6598722 1.4125611 1.0810731 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 342.3799259491 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000142 -0.000190 Ang= -0.03 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) = -312.019277922 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0103 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 -0.000006228 0.000053028 -0.000011824 2 6 -0.000039428 -0.000025657 -0.000006757 3 6 0.000035711 0.000065050 0.000050084 4 6 -0.000018401 -0.000084420 0.000008321 5 6 0.000010870 -0.000015736 0.000033231 6 6 0.000001756 0.000030290 -0.000063910 7 6 -0.000024111 -0.000004974 -0.000008240 8 6 -0.000011636 0.000007940 -0.000011112 9 1 0.000004234 -0.000007883 -0.000003848 10 1 -0.000007498 -0.000001928 0.000007870 11 1 0.000011711 0.000001759 0.000005998 12 1 -0.000013503 -0.000012463 -0.000003756 13 1 -0.000001044 -0.000002041 0.000006160 14 1 0.000002399 -0.000000854 -0.000005674 15 1 -0.000000367 -0.000007247 0.000000884 16 1 0.000007140 0.000009090 0.000003420 17 1 0.000011830 -0.000010311 -0.000007278 18 1 0.000012055 -0.000004215 0.000002279 19 1 0.000017831 0.000005573 0.000003378 20 1 0.000006681 0.000004999 0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084420 RMS 0.000022433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138060 RMS 0.000038649 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.96D-07 DEPred=-3.91D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.07D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00677 0.00802 0.01572 0.01815 Eigenvalues --- 0.02417 0.02797 0.02825 0.02849 0.02855 Eigenvalues --- 0.02882 0.03062 0.06055 0.06916 0.07042 Eigenvalues --- 0.07171 0.07203 0.14556 0.15850 0.15963 Eigenvalues --- 0.15985 0.15999 0.16000 0.16001 0.16019 Eigenvalues --- 0.16022 0.16084 0.16124 0.16317 0.21796 Eigenvalues --- 0.21991 0.22021 0.22182 0.24013 0.31545 Eigenvalues --- 0.31791 0.32130 0.32210 0.32215 0.32233 Eigenvalues --- 0.32371 0.32718 0.32976 0.33049 0.33078 Eigenvalues --- 0.33239 0.33508 0.34430 0.36416 0.55030 Eigenvalues --- 0.55181 0.56449 0.59894 0.68007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-3.67970061D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.78358 -0.90369 0.12012 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00147846 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82951 0.00000 -0.00001 0.00001 -0.00000 2.82951 R2 2.07975 -0.00001 0.00006 -0.00004 0.00003 2.07978 R3 2.06636 0.00002 0.00009 -0.00001 0.00008 2.06644 R4 2.07273 -0.00001 -0.00003 0.00000 -0.00002 2.07270 R5 2.54273 0.00001 -0.00003 0.00008 0.00005 2.54279 R6 2.06026 -0.00001 0.00001 -0.00003 -0.00002 2.06024 R7 2.77328 -0.00004 -0.00009 -0.00003 -0.00012 2.77316 R8 2.06356 0.00000 0.00002 -0.00000 0.00001 2.06358 R9 2.55829 0.00001 -0.00012 0.00010 -0.00003 2.55827 R10 2.06387 0.00000 0.00003 -0.00000 0.00003 2.06390 R11 2.76781 0.00006 0.00007 0.00004 0.00012 2.76792 R12 2.06121 0.00000 0.00002 0.00000 0.00002 2.06123 R13 2.54077 0.00002 -0.00002 0.00004 0.00002 2.54079 R14 2.06344 -0.00001 -0.00001 -0.00000 -0.00002 2.06342 R15 2.83521 0.00000 0.00001 0.00001 0.00002 2.83523 R16 2.05714 0.00001 0.00000 0.00001 0.00001 2.05715 R17 2.07716 -0.00001 0.00002 -0.00001 0.00001 2.07718 R18 2.07021 -0.00001 0.00002 -0.00002 0.00000 2.07021 R19 2.07673 -0.00001 0.00002 -0.00003 -0.00001 2.07672 A1 1.93997 0.00000 0.00012 -0.00003 0.00009 1.94006 A2 1.94937 -0.00002 -0.00010 -0.00003 -0.00013 1.94923 A3 1.93359 0.00001 0.00008 0.00005 0.00012 1.93371 A4 1.86646 -0.00000 -0.00022 -0.00000 -0.00022 1.86624 A5 1.86933 0.00000 0.00006 0.00004 0.00010 1.86943 A6 1.90203 0.00000 0.00005 -0.00002 0.00004 1.90207 A7 2.21504 -0.00010 -0.00023 -0.00005 -0.00028 2.21477 A8 2.02437 0.00005 0.00017 -0.00002 0.00015 2.02452 A9 2.04370 0.00006 0.00006 0.00006 0.00012 2.04383 A10 2.24698 -0.00014 0.00001 -0.00013 -0.00012 2.24686 A11 2.03879 0.00008 0.00020 0.00000 0.00021 2.03900 A12 1.99222 0.00006 -0.00024 0.00012 -0.00013 1.99210 A13 2.29550 -0.00014 0.00016 -0.00013 0.00003 2.29552 A14 1.97703 0.00006 -0.00032 0.00015 -0.00017 1.97686 A15 2.01027 0.00007 0.00017 -0.00002 0.00014 2.01042 A16 2.30446 -0.00007 0.00010 -0.00000 0.00010 2.30456 A17 2.00667 0.00004 0.00012 -0.00003 0.00009 2.00675 A18 1.97094 0.00003 -0.00025 0.00004 -0.00020 1.97074 A19 2.24389 -0.00002 -0.00002 0.00004 0.00002 2.24391 A20 1.99144 0.00001 -0.00015 0.00002 -0.00013 1.99130 A21 2.04544 0.00002 0.00016 -0.00005 0.00011 2.04555 A22 2.16873 0.00001 -0.00003 0.00001 -0.00002 2.16871 A23 2.08054 -0.00000 -0.00005 0.00003 -0.00002 2.08051 A24 2.03357 -0.00000 0.00008 -0.00004 0.00004 2.03361 A25 1.94031 -0.00000 -0.00007 0.00001 -0.00005 1.94025 A26 1.94903 -0.00000 -0.00002 -0.00000 -0.00002 1.94901 A27 1.94546 0.00000 0.00008 -0.00002 0.00006 1.94552 A28 1.88487 0.00000 -0.00001 -0.00000 -0.00001 1.88486 A29 1.85477 0.00000 0.00001 0.00002 0.00003 1.85480 A30 1.88549 0.00000 0.00001 -0.00000 0.00000 1.88549 D1 -1.75469 0.00002 0.00204 0.00004 0.00208 -1.75261 D2 1.39998 -0.00000 0.00211 0.00006 0.00217 1.40215 D3 0.32835 0.00000 0.00178 -0.00001 0.00177 0.33012 D4 -2.80017 -0.00002 0.00185 0.00001 0.00186 -2.79831 D5 2.45226 0.00001 0.00183 -0.00002 0.00181 2.45408 D6 -0.67625 -0.00001 0.00190 0.00000 0.00190 -0.67435 D7 -0.03477 -0.00004 -0.00016 -0.00021 -0.00037 -0.03514 D8 -3.05972 -0.00005 0.00014 -0.00007 0.00007 -3.05965 D9 3.09362 -0.00002 -0.00023 -0.00023 -0.00046 3.09316 D10 0.06867 -0.00003 0.00007 -0.00009 -0.00002 0.06865 D11 0.86685 -0.00005 -0.00100 0.00026 -0.00074 0.86611 D12 -2.30675 -0.00005 -0.00082 0.00002 -0.00080 -2.30755 D13 -2.38881 -0.00004 -0.00126 0.00012 -0.00115 -2.38996 D14 0.72077 -0.00004 -0.00108 -0.00012 -0.00120 0.71957 D15 0.11458 -0.00006 0.00083 -0.00049 0.00034 0.11492 D16 -3.08220 -0.00004 0.00022 -0.00023 -0.00002 -3.08222 D17 -2.99452 -0.00006 0.00065 -0.00025 0.00040 -2.99412 D18 0.09188 -0.00004 0.00004 0.00000 0.00005 0.09193 D19 0.34414 -0.00003 -0.00146 -0.00019 -0.00165 0.34249 D20 -2.87503 -0.00001 -0.00160 -0.00004 -0.00164 -2.87667 D21 -2.74313 -0.00005 -0.00087 -0.00044 -0.00131 -2.74444 D22 0.32089 -0.00003 -0.00101 -0.00029 -0.00130 0.31959 D23 3.07065 0.00001 -0.00031 0.00009 -0.00021 3.07043 D24 -0.04189 -0.00000 -0.00002 -0.00006 -0.00008 -0.04197 D25 0.00868 -0.00001 -0.00014 -0.00007 -0.00021 0.00846 D26 -3.10386 -0.00002 0.00015 -0.00023 -0.00008 -3.10394 D27 -2.07497 -0.00000 0.00027 0.00003 0.00030 -2.07468 D28 0.03147 -0.00000 0.00020 0.00003 0.00023 0.03169 D29 2.14228 -0.00000 0.00025 0.00001 0.00026 2.14254 D30 1.03827 0.00001 -0.00001 0.00018 0.00017 1.03844 D31 -3.13847 0.00000 -0.00009 0.00018 0.00010 -3.13838 D32 -1.02766 0.00000 -0.00004 0.00016 0.00013 -1.02753 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005938 0.001800 NO RMS Displacement 0.001479 0.001200 NO Predicted change in Energy=-1.822312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000435 -0.282553 0.035023 2 6 0 -0.078136 -0.113782 1.520763 3 6 0 0.953425 0.033177 2.372165 4 6 0 2.391884 0.026116 2.081777 5 6 0 3.124188 0.691426 1.157763 6 6 0 2.774322 1.744293 0.201481 7 6 0 1.720293 2.578776 0.221993 8 6 0 1.500406 3.686118 -0.766168 9 1 0 1.478393 4.665114 -0.266860 10 1 0 2.288313 3.711833 -1.526878 11 1 0 0.534740 3.580768 -1.280060 12 1 0 0.979279 2.479173 1.013211 13 1 0 3.516101 1.896347 -0.585235 14 1 0 4.184941 0.437906 1.141064 15 1 0 2.964908 -0.614373 2.755760 16 1 0 0.712934 0.065114 3.436873 17 1 0 -1.079799 -0.123617 1.951085 18 1 0 -0.211724 0.664694 -0.483952 19 1 0 0.994732 -0.604997 -0.283470 20 1 0 -0.740606 -1.013305 -0.313082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497312 0.000000 3 C 2.543967 1.345585 0.000000 4 C 3.163490 2.536790 1.467494 0.000000 5 C 3.460123 3.321898 2.572990 1.353776 0.000000 6 C 3.440217 3.650954 3.309902 2.575637 1.464722 7 C 3.344108 3.488698 3.419269 3.228917 2.531536 8 C 4.317960 4.707556 4.846885 4.722408 3.912334 9 H 5.172763 5.334438 5.356761 5.279287 4.530826 10 H 4.861381 5.433555 5.524217 5.159227 4.126602 11 H 4.115958 4.676530 5.108762 5.233210 4.582196 12 H 3.089307 2.845900 2.798271 3.025686 2.795991 13 H 4.183103 4.625406 4.334158 3.445951 2.154872 14 H 4.388594 4.315362 3.481682 2.066292 1.090756 15 H 4.038041 3.322036 2.147680 1.092170 2.069801 16 H 3.493186 2.080690 1.091998 2.157934 3.376501 17 H 2.204899 1.090230 2.082280 3.477367 4.355130 18 H 1.100570 2.154705 3.148618 3.710731 3.718099 19 H 1.093511 2.155828 2.731551 2.818640 2.879661 20 H 1.096827 2.147323 3.342966 4.077774 4.472821 6 7 8 9 10 6 C 0.000000 7 C 1.344529 0.000000 8 C 2.515927 1.500339 0.000000 9 H 3.229546 2.156456 1.099194 0.000000 10 H 2.663577 2.159865 1.095508 1.775488 0.000000 11 H 3.253203 2.160020 1.098952 1.758654 1.775701 12 H 2.102649 1.088599 2.212347 2.581867 3.112085 13 H 1.091915 2.083807 2.701674 3.452490 2.385402 14 H 2.139932 3.391534 4.625488 5.213151 4.629655 15 H 3.481949 4.262070 5.748301 6.262503 6.124935 16 H 4.187687 4.203418 5.603332 5.955130 6.357610 17 H 4.626494 4.258309 5.343688 5.864774 6.176656 18 H 3.248358 2.809761 3.484256 4.348217 4.077124 19 H 2.986852 3.304291 4.347686 5.292285 4.674873 20 H 4.497093 4.386955 5.226088 6.096765 5.742350 11 12 13 14 15 11 H 0.000000 12 H 2.582677 0.000000 13 H 3.494076 3.054534 0.000000 14 H 5.391047 3.802550 2.356800 0.000000 15 H 6.308151 4.068074 4.215421 2.281012 0.000000 16 H 5.885664 3.431146 5.233403 4.179060 2.448878 17 H 5.173926 3.448757 5.624541 5.356204 4.153070 18 H 3.113597 2.636725 3.927328 4.692843 4.714100 19 H 4.327287 3.345702 3.564419 3.646146 3.621961 20 H 4.864881 4.112719 5.163303 5.336813 4.827812 16 17 18 19 20 16 H 0.000000 17 H 2.336039 0.000000 18 H 4.072758 2.702664 0.000000 19 H 3.790700 3.086849 1.762908 0.000000 20 H 4.163884 2.456226 1.767652 1.782972 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 1.118354 1.607055 0.918218 2 6 0 1.776003 1.107188 -0.330612 3 6 0 1.832408 -0.166968 -0.759500 4 6 0 1.312961 -1.377439 -0.112603 5 6 0 0.100147 -1.661729 0.417462 6 6 0 -1.163295 -0.920792 0.429182 7 6 0 -1.556977 0.077741 -0.380575 8 6 0 -2.915093 0.713932 -0.338133 9 1 0 -3.444770 0.582939 -1.292339 10 1 0 -3.537351 0.286600 0.455794 11 1 0 -2.846470 1.797823 -0.170307 12 1 0 -0.870943 0.446783 -1.140978 13 1 0 -1.889813 -1.289973 1.155925 14 1 0 0.021864 -2.642252 0.888837 15 1 0 2.036051 -2.195461 -0.084018 16 1 0 2.424059 -0.359104 -1.656992 17 1 0 2.268640 1.860574 -0.945689 18 1 0 0.132754 2.045478 0.699970 19 1 0 0.955786 0.801391 1.639497 20 1 0 1.723146 2.391275 1.389657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6604871 1.4131257 1.0813174 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 342.4082041335 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000143 0.000146 -0.000312 Ang= -0.04 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) = -312.019278141 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0103 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 0.000000191 0.000031328 -0.000015048 2 6 -0.000030090 -0.000025374 -0.000017835 3 6 0.000036741 0.000039122 0.000058439 4 6 -0.000037490 -0.000092619 0.000048232 5 6 0.000047073 0.000044538 -0.000029825 6 6 0.000015152 -0.000013159 -0.000013359 7 6 -0.000023671 0.000005282 -0.000015585 8 6 -0.000003063 0.000009426 -0.000004214 9 1 0.000001917 -0.000009054 -0.000007893 10 1 -0.000008181 -0.000001239 0.000007639 11 1 0.000010035 0.000001089 0.000007534 12 1 -0.000003925 -0.000001324 -0.000007868 13 1 -0.000007907 0.000006219 0.000000071 14 1 -0.000009751 -0.000010179 0.000005488 15 1 0.000009375 0.000002697 -0.000018578 16 1 -0.000012327 0.000009076 -0.000009802 17 1 0.000010722 0.000002239 -0.000004904 18 1 0.000002861 -0.000009532 0.000008194 19 1 -0.000003169 0.000007105 0.000004118 20 1 0.000005507 0.000004359 0.000005198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092619 RMS 0.000022500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066737 RMS 0.000019862 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.19D-07 DEPred=-1.82D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.07D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00674 0.00744 0.01567 0.01823 Eigenvalues --- 0.02256 0.02723 0.02830 0.02848 0.02861 Eigenvalues --- 0.02882 0.03060 0.05568 0.06915 0.07043 Eigenvalues --- 0.07154 0.07176 0.15416 0.15895 0.15963 Eigenvalues --- 0.15986 0.15999 0.16000 0.16002 0.16015 Eigenvalues --- 0.16061 0.16102 0.16305 0.17285 0.21954 Eigenvalues --- 0.22018 0.22035 0.22546 0.22988 0.31569 Eigenvalues --- 0.31789 0.32124 0.32210 0.32218 0.32234 Eigenvalues --- 0.32374 0.32713 0.33031 0.33060 0.33077 Eigenvalues --- 0.33237 0.33552 0.34436 0.35801 0.42124 Eigenvalues --- 0.55714 0.56483 0.57783 0.67117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.37683134D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.28947 -0.28947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084277 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82951 -0.00000 -0.00000 -0.00000 -0.00000 2.82951 R2 2.07978 -0.00001 0.00001 -0.00002 -0.00002 2.07976 R3 2.06644 -0.00000 0.00002 -0.00001 0.00002 2.06645 R4 2.07270 -0.00001 -0.00001 -0.00001 -0.00002 2.07268 R5 2.54279 0.00002 0.00002 0.00004 0.00005 2.54284 R6 2.06024 -0.00001 -0.00001 -0.00002 -0.00002 2.06021 R7 2.77316 -0.00001 -0.00003 -0.00002 -0.00005 2.77311 R8 2.06358 -0.00001 0.00000 -0.00001 -0.00001 2.06357 R9 2.55827 0.00006 -0.00001 0.00008 0.00007 2.55833 R10 2.06390 -0.00001 0.00001 -0.00002 -0.00001 2.06389 R11 2.76792 0.00003 0.00003 0.00004 0.00007 2.76799 R12 2.06123 -0.00001 0.00001 -0.00001 -0.00001 2.06122 R13 2.54079 0.00003 0.00001 0.00003 0.00003 2.54082 R14 2.06342 -0.00001 -0.00000 -0.00001 -0.00001 2.06341 R15 2.83523 -0.00000 0.00001 0.00000 0.00001 2.83524 R16 2.05715 -0.00000 0.00000 -0.00001 -0.00001 2.05715 R17 2.07718 -0.00001 0.00000 -0.00002 -0.00001 2.07716 R18 2.07021 -0.00001 0.00000 -0.00002 -0.00001 2.07020 R19 2.07672 -0.00001 -0.00000 -0.00002 -0.00002 2.07670 A1 1.94006 -0.00000 0.00003 -0.00000 0.00003 1.94009 A2 1.94923 -0.00000 -0.00004 -0.00001 -0.00005 1.94918 A3 1.93371 0.00000 0.00004 -0.00000 0.00003 1.93374 A4 1.86624 -0.00000 -0.00006 -0.00001 -0.00007 1.86617 A5 1.86943 0.00000 0.00003 0.00002 0.00004 1.86947 A6 1.90207 0.00000 0.00001 0.00001 0.00002 1.90209 A7 2.21477 -0.00003 -0.00008 -0.00003 -0.00012 2.21465 A8 2.02452 0.00001 0.00004 0.00001 0.00006 2.02458 A9 2.04383 0.00002 0.00004 0.00002 0.00006 2.04389 A10 2.24686 -0.00007 -0.00003 -0.00011 -0.00014 2.24672 A11 2.03900 0.00002 0.00006 -0.00001 0.00005 2.03905 A12 1.99210 0.00005 -0.00004 0.00011 0.00007 1.99217 A13 2.29552 -0.00006 0.00001 -0.00006 -0.00005 2.29547 A14 1.97686 0.00005 -0.00005 0.00010 0.00005 1.97691 A15 2.01042 0.00002 0.00004 -0.00005 -0.00000 2.01041 A16 2.30456 -0.00002 0.00003 0.00007 0.00010 2.30466 A17 2.00675 -0.00000 0.00003 -0.00007 -0.00004 2.00671 A18 1.97074 0.00002 -0.00006 0.00001 -0.00005 1.97069 A19 2.24391 0.00001 0.00001 0.00008 0.00009 2.24400 A20 1.99130 0.00001 -0.00004 -0.00002 -0.00005 1.99125 A21 2.04555 -0.00001 0.00003 -0.00006 -0.00003 2.04553 A22 2.16871 0.00000 -0.00001 -0.00001 -0.00001 2.16870 A23 2.08051 0.00000 -0.00001 0.00003 0.00002 2.08053 A24 2.03361 -0.00001 0.00001 -0.00002 -0.00001 2.03360 A25 1.94025 0.00000 -0.00002 0.00001 -0.00001 1.94025 A26 1.94901 -0.00000 -0.00001 0.00000 -0.00000 1.94900 A27 1.94552 -0.00000 0.00002 -0.00001 0.00000 1.94552 A28 1.88486 -0.00000 -0.00000 -0.00001 -0.00001 1.88485 A29 1.85480 -0.00000 0.00001 0.00000 0.00001 1.85481 A30 1.88549 0.00000 0.00000 0.00001 0.00001 1.88550 D1 -1.75261 0.00001 0.00060 -0.00004 0.00056 -1.75205 D2 1.40215 -0.00001 0.00063 -0.00026 0.00037 1.40252 D3 0.33012 0.00000 0.00051 -0.00006 0.00045 0.33057 D4 -2.79831 -0.00001 0.00054 -0.00028 0.00026 -2.79805 D5 2.45408 0.00000 0.00052 -0.00006 0.00047 2.45454 D6 -0.67435 -0.00001 0.00055 -0.00028 0.00028 -0.67408 D7 -0.03514 -0.00002 -0.00011 -0.00027 -0.00038 -0.03552 D8 -3.05965 -0.00003 0.00002 -0.00022 -0.00020 -3.05986 D9 3.09316 -0.00001 -0.00013 -0.00005 -0.00019 3.09298 D10 0.06865 -0.00002 -0.00001 -0.00000 -0.00001 0.06864 D11 0.86611 -0.00002 -0.00021 0.00015 -0.00007 0.86604 D12 -2.30755 -0.00002 -0.00023 -0.00003 -0.00026 -2.30780 D13 -2.38996 -0.00002 -0.00033 0.00009 -0.00024 -2.39021 D14 0.71957 -0.00002 -0.00035 -0.00008 -0.00043 0.71914 D15 0.11492 -0.00004 0.00010 -0.00039 -0.00030 0.11462 D16 -3.08222 -0.00002 -0.00000 -0.00020 -0.00021 -3.08243 D17 -2.99412 -0.00003 0.00012 -0.00022 -0.00011 -2.99423 D18 0.09193 -0.00002 0.00001 -0.00003 -0.00002 0.09191 D19 0.34249 -0.00001 -0.00048 -0.00029 -0.00076 0.34173 D20 -2.87667 -0.00000 -0.00048 -0.00021 -0.00068 -2.87735 D21 -2.74444 -0.00003 -0.00038 -0.00047 -0.00085 -2.74529 D22 0.31959 -0.00002 -0.00038 -0.00040 -0.00077 0.31881 D23 3.07043 0.00000 -0.00006 -0.00001 -0.00007 3.07036 D24 -0.04197 0.00000 -0.00002 0.00004 0.00002 -0.04195 D25 0.00846 -0.00001 -0.00006 -0.00009 -0.00015 0.00831 D26 -3.10394 -0.00001 -0.00002 -0.00004 -0.00007 -3.10400 D27 -2.07468 -0.00000 0.00009 0.00013 0.00021 -2.07447 D28 0.03169 -0.00000 0.00007 0.00012 0.00019 0.03188 D29 2.14254 -0.00000 0.00007 0.00013 0.00020 2.14274 D30 1.03844 0.00000 0.00005 0.00008 0.00013 1.03857 D31 -3.13838 0.00000 0.00003 0.00008 0.00011 -3.13827 D32 -1.02753 0.00000 0.00004 0.00008 0.00012 -1.02741 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002897 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-6.884176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000199 -0.281491 0.035184 2 6 0 -0.078022 -0.113599 1.521015 3 6 0 0.953582 0.032988 2.372472 4 6 0 2.391971 0.025800 2.081880 5 6 0 3.124192 0.691265 1.157859 6 6 0 2.774308 1.744187 0.201587 7 6 0 1.719845 2.578160 0.221574 8 6 0 1.500106 3.685624 -0.766488 9 1 0 1.477494 4.664506 -0.266997 10 1 0 2.288418 3.711768 -1.526752 11 1 0 0.534766 3.580044 -1.280922 12 1 0 0.978374 2.478080 1.012298 13 1 0 3.516454 1.896717 -0.584681 14 1 0 4.184944 0.437761 1.141082 15 1 0 2.965076 -0.614749 2.755730 16 1 0 0.713175 0.064480 3.437207 17 1 0 -1.079689 -0.123621 1.951292 18 1 0 -0.211008 0.666145 -0.483258 19 1 0 0.994926 -0.604065 -0.283338 20 1 0 -0.740554 -1.011772 -0.313488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497311 0.000000 3 C 2.543917 1.345613 0.000000 4 C 3.163206 2.536704 1.467466 0.000000 5 C 3.459548 3.321726 2.572967 1.353812 0.000000 6 C 3.439324 3.650760 3.309983 2.575760 1.464759 7 C 3.342289 3.488043 3.419272 3.229091 2.531638 8 C 4.316434 4.707150 4.847011 4.722599 3.912410 9 H 5.170858 5.333564 5.356514 5.279307 4.530836 10 H 4.860405 5.433449 5.524416 5.159391 4.126633 11 H 4.114581 4.676469 5.109238 5.233574 4.582338 12 H 3.086680 2.844568 2.798065 3.025878 2.796145 13 H 4.182782 4.625536 4.334345 3.446062 2.154862 14 H 4.388138 4.315232 3.481646 2.066293 1.090753 15 H 4.037981 3.322065 2.147686 1.092166 2.069827 16 H 3.493188 2.080744 1.091992 2.157953 3.376579 17 H 2.204925 1.090218 2.082333 3.477326 4.355018 18 H 1.100562 2.154715 3.148389 3.710185 3.717184 19 H 1.093519 2.155798 2.731460 2.818284 2.879011 20 H 1.096818 2.147339 3.343053 4.077629 4.472299 6 7 8 9 10 6 C 0.000000 7 C 1.344545 0.000000 8 C 2.515937 1.500343 0.000000 9 H 3.229483 2.156450 1.099187 0.000000 10 H 2.663573 2.159858 1.095500 1.775469 0.000000 11 H 3.253268 2.160018 1.098941 1.758647 1.775691 12 H 2.102672 1.088595 2.212340 2.581893 3.112070 13 H 1.091908 2.083798 2.701648 3.452381 2.385368 14 H 2.139928 3.391683 4.625559 5.213285 4.629609 15 H 3.482043 4.262302 5.748510 6.262612 6.125053 16 H 4.187950 4.203839 5.603838 5.955296 6.358065 17 H 4.626388 4.257809 5.343409 5.863970 6.176662 18 H 3.247045 2.807274 3.482153 4.345653 4.075762 19 H 2.985907 3.302575 4.346272 5.290650 4.673930 20 H 4.496095 4.384914 5.224108 6.094426 5.740951 11 12 13 14 15 11 H 0.000000 12 H 2.582629 0.000000 13 H 3.494110 3.054533 0.000000 14 H 5.391089 3.802838 2.356627 0.000000 15 H 6.308507 4.068431 4.215427 2.280996 0.000000 16 H 5.886575 3.431615 5.233645 4.179079 2.448840 17 H 5.174052 3.447634 5.624718 5.356113 4.153125 18 H 3.111793 2.633330 3.926648 4.692019 4.713730 19 H 4.325933 3.343437 3.564102 3.645626 3.621815 20 H 4.862833 4.109926 5.162846 5.336427 4.827984 16 17 18 19 20 16 H 0.000000 17 H 2.336169 0.000000 18 H 4.072611 2.702845 0.000000 19 H 3.790619 3.086815 1.762861 0.000000 20 H 4.164056 2.456228 1.767667 1.782983 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 1.116529 1.607111 0.918158 2 6 0 1.775487 1.107848 -0.330221 3 6 0 1.832875 -0.166266 -0.759189 4 6 0 1.313824 -1.376970 -0.112476 5 6 0 0.100902 -1.661825 0.417132 6 6 0 -1.162904 -0.921433 0.428673 7 6 0 -1.556583 0.077685 -0.380389 8 6 0 -2.915075 0.713099 -0.338230 9 1 0 -3.444124 0.582559 -1.292838 10 1 0 -3.537552 0.284791 0.454988 11 1 0 -2.847149 1.796884 -0.169508 12 1 0 -0.870283 0.447789 -1.140031 13 1 0 -1.889680 -1.291587 1.154653 14 1 0 0.022887 -2.642455 0.888321 15 1 0 2.037226 -2.194705 -0.083740 16 1 0 2.425175 -0.358050 -1.656322 17 1 0 2.268066 1.861600 -0.944874 18 1 0 0.130625 2.044516 0.699284 19 1 0 0.954248 0.801261 1.639306 20 1 0 1.720234 2.391904 1.390016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6608376 1.4134627 1.0814335 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 342.4233084251 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000091 0.000092 -0.000210 Ang= -0.03 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) = -312.019278204 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0103 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 0.000003001 0.000005010 -0.000006551 2 6 -0.000012205 -0.000005847 -0.000017113 3 6 0.000018958 0.000011280 0.000035512 4 6 -0.000022113 -0.000047935 0.000040095 5 6 0.000033654 0.000042903 -0.000041685 6 6 0.000015765 -0.000022912 0.000016090 7 6 -0.000013500 0.000005621 -0.000011919 8 6 0.000001336 0.000003818 -0.000000925 9 1 0.000000934 -0.000005133 -0.000005336 10 1 -0.000004637 -0.000001022 0.000003696 11 1 0.000004761 0.000001371 0.000004187 12 1 -0.000000149 0.000001753 -0.000005399 13 1 -0.000004868 0.000006917 -0.000001129 14 1 -0.000009879 -0.000011624 0.000003343 15 1 0.000008989 0.000004451 -0.000016774 16 1 -0.000012072 0.000004088 -0.000009228 17 1 0.000004738 0.000005711 -0.000001158 18 1 -0.000002660 -0.000005876 0.000007324 19 1 -0.000011061 0.000005312 0.000003066 20 1 0.000001009 0.000002115 0.000003903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047935 RMS 0.000015415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046159 RMS 0.000008987 Search for a local minimum. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -6.33D-08 DEPred=-6.88D-08 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.09D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00226 0.00667 0.00733 0.01559 0.01810 Eigenvalues --- 0.01871 0.02707 0.02828 0.02847 0.02871 Eigenvalues --- 0.02899 0.03082 0.05506 0.06928 0.07045 Eigenvalues --- 0.07176 0.07192 0.15054 0.15907 0.15961 Eigenvalues --- 0.15983 0.15995 0.16000 0.16003 0.16011 Eigenvalues --- 0.16068 0.16107 0.16291 0.16935 0.21370 Eigenvalues --- 0.21991 0.22030 0.22188 0.23956 0.31544 Eigenvalues --- 0.31755 0.32137 0.32212 0.32222 0.32236 Eigenvalues --- 0.32373 0.32709 0.32842 0.33048 0.33085 Eigenvalues --- 0.33258 0.33475 0.33664 0.36836 0.42013 Eigenvalues --- 0.56452 0.56536 0.57542 0.65857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.50600061D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.22213 -0.22213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040855 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82951 -0.00000 -0.00000 -0.00001 -0.00001 2.82950 R2 2.07976 -0.00001 -0.00000 -0.00002 -0.00002 2.07974 R3 2.06645 -0.00001 0.00000 -0.00002 -0.00002 2.06643 R4 2.07268 -0.00000 -0.00000 -0.00000 -0.00001 2.07268 R5 2.54284 0.00002 0.00001 0.00003 0.00004 2.54288 R6 2.06021 -0.00001 -0.00001 -0.00001 -0.00002 2.06020 R7 2.77311 0.00001 -0.00001 -0.00000 -0.00001 2.77310 R8 2.06357 -0.00001 -0.00000 -0.00001 -0.00002 2.06355 R9 2.55833 0.00005 0.00002 0.00007 0.00008 2.55842 R10 2.06389 -0.00001 -0.00000 -0.00002 -0.00002 2.06388 R11 2.76799 -0.00001 0.00002 -0.00001 0.00000 2.76800 R12 2.06122 -0.00001 -0.00000 -0.00001 -0.00001 2.06121 R13 2.54082 0.00002 0.00001 0.00002 0.00003 2.54085 R14 2.06341 -0.00000 -0.00000 -0.00000 -0.00001 2.06340 R15 2.83524 -0.00000 0.00000 -0.00000 -0.00000 2.83524 R16 2.05715 -0.00000 -0.00000 -0.00001 -0.00001 2.05714 R17 2.07716 -0.00001 -0.00000 -0.00001 -0.00002 2.07715 R18 2.07020 -0.00001 -0.00000 -0.00001 -0.00002 2.07018 R19 2.07670 -0.00001 -0.00000 -0.00001 -0.00002 2.07668 A1 1.94009 -0.00000 0.00001 -0.00002 -0.00002 1.94007 A2 1.94918 0.00000 -0.00001 0.00002 0.00001 1.94919 A3 1.93374 -0.00000 0.00001 -0.00001 -0.00000 1.93374 A4 1.86617 0.00000 -0.00002 0.00003 0.00001 1.86618 A5 1.86947 0.00000 0.00001 -0.00001 0.00000 1.86948 A6 1.90209 0.00000 0.00000 -0.00000 0.00000 1.90209 A7 2.21465 0.00001 -0.00003 0.00004 0.00002 2.21467 A8 2.02458 -0.00000 0.00001 -0.00003 -0.00002 2.02456 A9 2.04389 -0.00000 0.00001 -0.00001 0.00000 2.04389 A10 2.24672 -0.00001 -0.00003 -0.00004 -0.00007 2.24665 A11 2.03905 -0.00001 0.00001 -0.00005 -0.00004 2.03901 A12 1.99217 0.00002 0.00002 0.00009 0.00011 1.99228 A13 2.29547 -0.00001 -0.00001 -0.00004 -0.00005 2.29542 A14 1.97691 0.00002 0.00001 0.00011 0.00012 1.97703 A15 2.01041 -0.00001 -0.00000 -0.00007 -0.00007 2.01034 A16 2.30466 0.00000 0.00002 0.00003 0.00005 2.30471 A17 2.00671 -0.00001 -0.00001 -0.00007 -0.00008 2.00663 A18 1.97069 0.00001 -0.00001 0.00004 0.00003 1.97072 A19 2.24400 0.00001 0.00002 0.00007 0.00009 2.24409 A20 1.99125 0.00000 -0.00001 0.00001 -0.00000 1.99124 A21 2.04553 -0.00002 -0.00001 -0.00007 -0.00008 2.04545 A22 2.16870 0.00000 -0.00000 -0.00001 -0.00001 2.16869 A23 2.08053 0.00000 0.00000 0.00003 0.00003 2.08057 A24 2.03360 -0.00000 -0.00000 -0.00002 -0.00002 2.03358 A25 1.94025 0.00000 -0.00000 0.00001 0.00001 1.94026 A26 1.94900 -0.00000 -0.00000 0.00000 0.00000 1.94901 A27 1.94552 -0.00000 0.00000 -0.00001 -0.00001 1.94552 A28 1.88485 -0.00000 -0.00000 -0.00000 -0.00000 1.88484 A29 1.85481 -0.00000 0.00000 -0.00001 -0.00000 1.85481 A30 1.88550 0.00000 0.00000 0.00000 0.00000 1.88550 D1 -1.75205 -0.00000 0.00012 -0.00039 -0.00027 -1.75232 D2 1.40252 -0.00000 0.00008 -0.00041 -0.00033 1.40219 D3 0.33057 -0.00000 0.00010 -0.00037 -0.00026 0.33031 D4 -2.79805 -0.00000 0.00006 -0.00039 -0.00033 -2.79837 D5 2.45454 0.00000 0.00010 -0.00036 -0.00026 2.45429 D6 -0.67408 -0.00000 0.00006 -0.00038 -0.00032 -0.67440 D7 -0.03552 -0.00000 -0.00008 0.00001 -0.00008 -0.03560 D8 -3.05986 -0.00001 -0.00004 -0.00002 -0.00006 -3.05992 D9 3.09298 0.00000 -0.00004 0.00003 -0.00001 3.09296 D10 0.06864 -0.00000 -0.00000 0.00000 -0.00000 0.06864 D11 0.86604 -0.00000 -0.00001 0.00016 0.00015 0.86619 D12 -2.30780 -0.00000 -0.00006 0.00005 -0.00001 -2.30782 D13 -2.39021 -0.00000 -0.00005 0.00018 0.00013 -2.39008 D14 0.71914 -0.00000 -0.00010 0.00006 -0.00003 0.71910 D15 0.11462 -0.00001 -0.00007 -0.00026 -0.00033 0.11429 D16 -3.08243 -0.00001 -0.00005 -0.00013 -0.00017 -3.08260 D17 -2.99423 -0.00001 -0.00002 -0.00014 -0.00017 -2.99440 D18 0.09191 -0.00000 -0.00000 -0.00001 -0.00002 0.09189 D19 0.34173 -0.00001 -0.00017 -0.00024 -0.00041 0.34132 D20 -2.87735 -0.00000 -0.00015 -0.00015 -0.00030 -2.87765 D21 -2.74529 -0.00001 -0.00019 -0.00037 -0.00056 -2.74585 D22 0.31881 -0.00001 -0.00017 -0.00027 -0.00045 0.31837 D23 3.07036 0.00000 -0.00002 0.00007 0.00005 3.07041 D24 -0.04195 0.00000 0.00000 0.00002 0.00002 -0.04193 D25 0.00831 -0.00000 -0.00003 -0.00004 -0.00007 0.00824 D26 -3.10400 -0.00000 -0.00001 -0.00008 -0.00010 -3.10410 D27 -2.07447 -0.00000 0.00005 0.00004 0.00008 -2.07438 D28 0.03188 0.00000 0.00004 0.00004 0.00008 0.03197 D29 2.14274 -0.00000 0.00004 0.00004 0.00009 2.14282 D30 1.03857 0.00000 0.00003 0.00008 0.00011 1.03868 D31 -3.13827 0.00000 0.00002 0.00009 0.00011 -3.13816 D32 -1.02741 0.00000 0.00003 0.00009 0.00012 -1.02730 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-2.253003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4973 -DE/DX = 0.0 ! ! R2 R(1,18) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3456 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0902 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4675 -DE/DX = 0.0 ! ! R8 R(3,16) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3538 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0922 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4648 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0908 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3445 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0919 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5003 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0886 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0992 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.1588 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.6801 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.7954 -DE/DX = 0.0 ! ! A4 A(18,1,19) 106.9236 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.1129 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.8901 -DE/DX = 0.0 ! ! A8 A(1,2,17) 115.9998 -DE/DX = 0.0 ! ! A9 A(3,2,17) 117.1062 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7274 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.8292 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.1429 -DE/DX = 0.0 ! ! A13 A(3,4,5) 131.5208 -DE/DX = 0.0 ! ! A14 A(3,4,15) 113.2684 -DE/DX = 0.0 ! ! A15 A(5,4,15) 115.1881 -DE/DX = 0.0 ! ! A16 A(4,5,6) 132.0472 -DE/DX = 0.0 ! ! A17 A(4,5,14) 114.976 -DE/DX = 0.0 ! ! A18 A(6,5,14) 112.9123 -DE/DX = 0.0 ! ! A19 A(5,6,7) 128.5719 -DE/DX = 0.0 ! ! A20 A(5,6,13) 114.0901 -DE/DX = 0.0 ! ! A21 A(7,6,13) 117.2 -DE/DX = 0.0 ! ! A22 A(6,7,8) 124.2575 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.2059 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.5168 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.168 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6698 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.4704 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.9937 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.2727 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.0311 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -100.3849 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 80.3583 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 18.9405 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -160.3163 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 140.635 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -38.6217 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.0351 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -175.3168 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 177.2144 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 3.9328 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 49.6204 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -132.2275 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -136.9487 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) 41.2034 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 6.5674 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -176.61 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) -171.5567 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) 5.266 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 19.5797 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) -164.8601 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) -157.2935 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) 18.2667 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 175.9188 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) -2.4036 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) 0.4762 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) -177.8463 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -118.8581 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) 1.8268 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 122.7699 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.5055 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) -179.8096 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -58.8665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000199 -0.281491 0.035184 2 6 0 -0.078022 -0.113599 1.521015 3 6 0 0.953582 0.032988 2.372472 4 6 0 2.391971 0.025800 2.081880 5 6 0 3.124192 0.691265 1.157859 6 6 0 2.774308 1.744187 0.201587 7 6 0 1.719845 2.578160 0.221574 8 6 0 1.500106 3.685624 -0.766488 9 1 0 1.477494 4.664506 -0.266997 10 1 0 2.288418 3.711768 -1.526752 11 1 0 0.534766 3.580044 -1.280922 12 1 0 0.978374 2.478080 1.012298 13 1 0 3.516454 1.896717 -0.584681 14 1 0 4.184944 0.437761 1.141082 15 1 0 2.965076 -0.614749 2.755730 16 1 0 0.713175 0.064480 3.437207 17 1 0 -1.079689 -0.123621 1.951292 18 1 0 -0.211008 0.666145 -0.483258 19 1 0 0.994926 -0.604065 -0.283338 20 1 0 -0.740554 -1.011772 -0.313488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497311 0.000000 3 C 2.543917 1.345613 0.000000 4 C 3.163206 2.536704 1.467466 0.000000 5 C 3.459548 3.321726 2.572967 1.353812 0.000000 6 C 3.439324 3.650760 3.309983 2.575760 1.464759 7 C 3.342289 3.488043 3.419272 3.229091 2.531638 8 C 4.316434 4.707150 4.847011 4.722599 3.912410 9 H 5.170858 5.333564 5.356514 5.279307 4.530836 10 H 4.860405 5.433449 5.524416 5.159391 4.126633 11 H 4.114581 4.676469 5.109238 5.233574 4.582338 12 H 3.086680 2.844568 2.798065 3.025878 2.796145 13 H 4.182782 4.625536 4.334345 3.446062 2.154862 14 H 4.388138 4.315232 3.481646 2.066293 1.090753 15 H 4.037981 3.322065 2.147686 1.092166 2.069827 16 H 3.493188 2.080744 1.091992 2.157953 3.376579 17 H 2.204925 1.090218 2.082333 3.477326 4.355018 18 H 1.100562 2.154715 3.148389 3.710185 3.717184 19 H 1.093519 2.155798 2.731460 2.818284 2.879011 20 H 1.096818 2.147339 3.343053 4.077629 4.472299 6 7 8 9 10 6 C 0.000000 7 C 1.344545 0.000000 8 C 2.515937 1.500343 0.000000 9 H 3.229483 2.156450 1.099187 0.000000 10 H 2.663573 2.159858 1.095500 1.775469 0.000000 11 H 3.253268 2.160018 1.098941 1.758647 1.775691 12 H 2.102672 1.088595 2.212340 2.581893 3.112070 13 H 1.091908 2.083798 2.701648 3.452381 2.385368 14 H 2.139928 3.391683 4.625559 5.213285 4.629609 15 H 3.482043 4.262302 5.748510 6.262612 6.125053 16 H 4.187950 4.203839 5.603838 5.955296 6.358065 17 H 4.626388 4.257809 5.343409 5.863970 6.176662 18 H 3.247045 2.807274 3.482153 4.345653 4.075762 19 H 2.985907 3.302575 4.346272 5.290650 4.673930 20 H 4.496095 4.384914 5.224108 6.094426 5.740951 11 12 13 14 15 11 H 0.000000 12 H 2.582629 0.000000 13 H 3.494110 3.054533 0.000000 14 H 5.391089 3.802838 2.356627 0.000000 15 H 6.308507 4.068431 4.215427 2.280996 0.000000 16 H 5.886575 3.431615 5.233645 4.179079 2.448840 17 H 5.174052 3.447634 5.624718 5.356113 4.153125 18 H 3.111793 2.633330 3.926648 4.692019 4.713730 19 H 4.325933 3.343437 3.564102 3.645626 3.621815 20 H 4.862833 4.109926 5.162846 5.336427 4.827984 16 17 18 19 20 16 H 0.000000 17 H 2.336169 0.000000 18 H 4.072611 2.702845 0.000000 19 H 3.790619 3.086815 1.762861 0.000000 20 H 4.164056 2.456228 1.767667 1.782983 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 1.116529 1.607111 0.918158 2 6 0 1.775487 1.107848 -0.330221 3 6 0 1.832875 -0.166266 -0.759189 4 6 0 1.313824 -1.376970 -0.112476 5 6 0 0.100902 -1.661825 0.417132 6 6 0 -1.162904 -0.921433 0.428673 7 6 0 -1.556583 0.077685 -0.380389 8 6 0 -2.915075 0.713099 -0.338230 9 1 0 -3.444124 0.582559 -1.292838 10 1 0 -3.537552 0.284791 0.454988 11 1 0 -2.847149 1.796884 -0.169508 12 1 0 -0.870283 0.447789 -1.140031 13 1 0 -1.889680 -1.291587 1.154653 14 1 0 0.022887 -2.642455 0.888321 15 1 0 2.037226 -2.194705 -0.083740 16 1 0 2.425175 -0.358050 -1.656322 17 1 0 2.268066 1.861600 -0.944874 18 1 0 0.130625 2.044516 0.699284 19 1 0 0.954248 0.801261 1.639306 20 1 0 1.720234 2.391904 1.390016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6608376 1.4134627 1.0814335 ********************************************************************** 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 -- -10.18630 -10.18513 -10.18504 -10.18456 -10.18171 Alpha occ. eigenvalues -- -10.18135 -10.18083 -10.17300 -0.81115 -0.78209 Alpha occ. eigenvalues -- -0.74683 -0.69737 -0.66140 -0.59840 -0.54752 Alpha occ. eigenvalues -- -0.50097 -0.47745 -0.44942 -0.43670 -0.41186 Alpha occ. eigenvalues -- -0.40111 -0.40057 -0.38973 -0.36493 -0.35871 Alpha occ. eigenvalues -- -0.34196 -0.32699 -0.30363 -0.25333 -0.20346 Alpha virt. eigenvalues -- -0.02981 0.03686 0.09210 0.10618 0.11636 Alpha virt. eigenvalues -- 0.12082 0.14575 0.15009 0.16861 0.17678 Alpha virt. eigenvalues -- 0.18194 0.18867 0.19694 0.20746 0.21446 Alpha virt. eigenvalues -- 0.24034 0.26929 0.32671 0.36072 0.39909 Alpha virt. eigenvalues -- 0.40937 0.45722 0.47324 0.51496 0.53589 Alpha virt. eigenvalues -- 0.53992 0.56498 0.57002 0.57925 0.59784 Alpha virt. eigenvalues -- 0.62138 0.64373 0.65152 0.66248 0.67230 Alpha virt. eigenvalues -- 0.68780 0.70461 0.72483 0.73805 0.75457 Alpha virt. eigenvalues -- 0.77272 0.82267 0.84916 0.86286 0.86871 Alpha virt. eigenvalues -- 0.88112 0.88300 0.89347 0.89571 0.91394 Alpha virt. eigenvalues -- 0.92161 0.94867 0.95354 0.96665 0.99629 Alpha virt. eigenvalues -- 1.02462 1.03324 1.05111 1.11111 1.15140 Alpha virt. eigenvalues -- 1.19626 1.20192 1.31040 1.33708 1.36862 Alpha virt. eigenvalues -- 1.39910 1.44507 1.45204 1.52271 1.52936 Alpha virt. eigenvalues -- 1.60196 1.64294 1.67273 1.72384 1.79123 Alpha virt. eigenvalues -- 1.80868 1.86953 1.90095 1.91914 1.95548 Alpha virt. eigenvalues -- 1.97998 1.98535 2.02240 2.07621 2.10040 Alpha virt. eigenvalues -- 2.11217 2.13652 2.18912 2.25962 2.28648 Alpha virt. eigenvalues -- 2.30060 2.32627 2.34579 2.36932 2.41903 Alpha virt. eigenvalues -- 2.47372 2.49087 2.53442 2.58985 2.62060 Alpha virt. eigenvalues -- 2.70469 2.74517 2.84506 2.93999 2.97967 Alpha virt. eigenvalues -- 3.24088 4.10385 4.13125 4.16589 4.21961 Alpha virt. eigenvalues -- 4.31994 4.36530 4.45989 4.61439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108718 0.390617 -0.042420 -0.017070 -0.001013 -0.000323 2 C 0.390617 4.836970 0.676519 -0.038947 -0.008190 -0.000506 3 C -0.042420 0.676519 4.881299 0.406699 -0.036136 -0.009723 4 C -0.017070 -0.038947 0.406699 4.940652 0.637664 -0.048401 5 C -0.001013 -0.008190 -0.036136 0.637664 4.861502 0.426933 6 C -0.000323 -0.000506 -0.009723 -0.048401 0.426933 4.840628 7 C -0.000786 -0.006784 0.000846 -0.016430 -0.030947 0.671259 8 C -0.000339 0.000184 0.000040 0.000165 0.005229 -0.020116 9 H 0.000010 -0.000018 -0.000000 0.000009 -0.000130 -0.001719 10 H 0.000001 -0.000004 -0.000002 0.000004 0.000170 -0.004805 11 H 0.000038 0.000063 -0.000004 0.000001 -0.000146 -0.000839 12 H -0.001449 0.006173 0.006787 0.002207 -0.011495 -0.041677 13 H 0.000013 -0.000069 -0.000009 0.006147 -0.040905 0.356075 14 H -0.000027 -0.000010 0.006034 -0.041285 0.349617 -0.047981 15 H 0.000099 0.003498 -0.053923 0.349361 -0.031464 0.005860 16 H 0.006421 -0.040385 0.352573 -0.049338 0.003993 0.000186 17 H -0.059933 0.359309 -0.033117 0.006194 -0.000002 -0.000058 18 H 0.361820 -0.033377 -0.002434 0.000716 -0.000988 0.001567 19 H 0.373792 -0.030891 -0.010129 0.008235 0.005507 -0.000141 20 H 0.362329 -0.027029 0.002696 0.000036 0.000067 0.000196 7 8 9 10 11 12 1 C -0.000786 -0.000339 0.000010 0.000001 0.000038 -0.001449 2 C -0.006784 0.000184 -0.000018 -0.000004 0.000063 0.006173 3 C 0.000846 0.000040 -0.000000 -0.000002 -0.000004 0.006787 4 C -0.016430 0.000165 0.000009 0.000004 0.000001 0.002207 5 C -0.030947 0.005229 -0.000130 0.000170 -0.000146 -0.011495 6 C 0.671259 -0.020116 -0.001719 -0.004805 -0.000839 -0.041677 7 C 4.886217 0.363311 -0.030243 -0.036786 -0.031125 0.361600 8 C 0.363311 5.108151 0.365587 0.372748 0.365319 -0.054872 9 H -0.030243 0.365587 0.575522 -0.027699 -0.037611 -0.001090 10 H -0.036786 0.372748 -0.027699 0.559739 -0.028639 0.004325 11 H -0.031125 0.365319 -0.037611 -0.028639 0.577327 -0.000169 12 H 0.361600 -0.054872 -0.001090 0.004325 -0.000169 0.584032 13 H -0.060421 -0.012375 0.000212 0.007878 0.000138 0.006556 14 H 0.005733 -0.000185 0.000007 -0.000005 0.000000 0.000048 15 H 0.000021 0.000003 -0.000000 -0.000000 -0.000000 0.000023 16 H -0.000128 -0.000002 -0.000000 0.000000 0.000000 0.000101 17 H -0.000078 -0.000003 -0.000000 -0.000000 0.000003 0.000032 18 H 0.007876 -0.000129 0.000036 0.000014 0.000267 -0.001626 19 H -0.001312 -0.000018 -0.000002 -0.000002 0.000018 0.000176 20 H 0.000152 0.000003 0.000000 -0.000000 -0.000010 0.000080 13 14 15 16 17 18 1 C 0.000013 -0.000027 0.000099 0.006421 -0.059933 0.361820 2 C -0.000069 -0.000010 0.003498 -0.040385 0.359309 -0.033377 3 C -0.000009 0.006034 -0.053923 0.352573 -0.033117 -0.002434 4 C 0.006147 -0.041285 0.349361 -0.049338 0.006194 0.000716 5 C -0.040905 0.349617 -0.031464 0.003993 -0.000002 -0.000988 6 C 0.356075 -0.047981 0.005860 0.000186 -0.000058 0.001567 7 C -0.060421 0.005733 0.000021 -0.000128 -0.000078 0.007876 8 C -0.012375 -0.000185 0.000003 -0.000002 -0.000003 -0.000129 9 H 0.000212 0.000007 -0.000000 -0.000000 -0.000000 0.000036 10 H 0.007878 -0.000005 -0.000000 0.000000 -0.000000 0.000014 11 H 0.000138 0.000000 -0.000000 0.000000 0.000003 0.000267 12 H 0.006556 0.000048 0.000023 0.000101 0.000032 -0.001626 13 H 0.629008 -0.006556 -0.000199 0.000001 -0.000000 0.000112 14 H -0.006556 0.623739 -0.011144 -0.000206 0.000004 -0.000008 15 H -0.000199 -0.011144 0.612509 -0.002573 -0.000208 -0.000026 16 H 0.000001 -0.000206 -0.002573 0.614098 -0.010352 -0.000187 17 H -0.000000 0.000004 -0.000208 -0.010352 0.613167 0.001214 18 H 0.000112 -0.000008 -0.000026 -0.000187 0.001214 0.572671 19 H -0.000067 0.000109 0.000012 0.000097 0.004735 -0.031651 20 H -0.000002 0.000001 0.000015 -0.000189 -0.004177 -0.033445 19 20 1 C 0.373792 0.362329 2 C -0.030891 -0.027029 3 C -0.010129 0.002696 4 C 0.008235 0.000036 5 C 0.005507 0.000067 6 C -0.000141 0.000196 7 C -0.001312 0.000152 8 C -0.000018 0.000003 9 H -0.000002 0.000000 10 H -0.000002 -0.000000 11 H 0.000018 -0.000010 12 H 0.000176 0.000080 13 H -0.000067 -0.000002 14 H 0.000109 0.000001 15 H 0.000012 0.000015 16 H 0.000097 -0.000189 17 H 0.004735 -0.004177 18 H -0.031651 -0.033445 19 H 0.542083 -0.027747 20 H -0.027747 0.581266 Mulliken charges: 1 1 C -0.480496 2 C -0.087122 3 C -0.145599 4 C -0.146618 5 C -0.129268 6 C -0.126417 7 C -0.081976 8 C -0.492701 9 H 0.157130 10 H 0.153066 11 H 0.155369 12 H 0.140239 13 H 0.114461 14 H 0.122113 15 H 0.128134 16 H 0.125889 17 H 0.123270 18 H 0.157578 19 H 0.167194 20 H 0.145754 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009970 2 C 0.036148 3 C -0.019710 4 C -0.018483 5 C -0.007155 6 C -0.011956 7 C 0.058263 8 C -0.027137 Electronic spatial extent (au): = 1194.3702 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3225 Y= 0.4030 Z= -0.0658 Tot= 0.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1229 YY= -47.6525 ZZ= -49.9552 XY= -0.5426 XZ= -1.4599 YZ= -1.4410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4540 YY= 0.9244 ZZ= -1.3783 XY= -0.5426 XZ= -1.4599 YZ= -1.4410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5911 YYY= 0.6326 ZZZ= -1.3947 XYY= 3.9797 XXY= 0.8495 XXZ= -3.3963 XZZ= -0.0714 YZZ= 0.7326 YYZ= 3.2634 XYZ= 2.6009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.3118 YYYY= -479.1672 ZZZZ= -181.4450 XXXY= -3.7292 XXXZ= -10.8813 YYYX= -1.5831 YYYZ= -8.2593 ZZZX= -2.0103 ZZZY= -1.3441 XXYY= -234.2116 XXZZ= -182.7627 YYZZ= -113.1748 XXYZ= -2.6548 YYXZ= -2.7298 ZZXY= 2.7772 N-N= 3.424233084251D+02 E-N=-1.406051734505D+03 KE= 3.088419693909D+02 B after Tr= -0.021929 0.022479 0.034056 Rot= 0.999967 0.004033 -0.003038 0.006330 Ang= 0.93 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,5,A11,4,D10,0 H,5,B13,4,A12,3,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.49731052 B2=1.34561292 B3=1.46746568 B4=1.35381183 B5=1.46475918 B6=1.34454542 B7=1.50034318 B8=1.09918709 B9=1.09550009 B10=1.09894094 B11=1.08859525 B12=1.09190769 B13=1.0907525 B14=1.09216619 B15=1.09199246 B16=1.09021794 B17=1.10056205 B18=1.09351939 B19=1.09681766 A1=126.89014078 A2=128.72743986 A3=131.52077279 A4=132.04723897 A5=128.5718597 A6=124.25750355 A7=111.16797438 A8=111.66975554 A9=111.4703637 A10=119.20586438 A11=114.09008888 A12=114.97603179 A13=115.18813569 A14=116.8291782 A15=117.10618386 A16=111.15883803 A17=111.68007283 A18=110.79535569 D1=-2.0351287 D2=49.62043246 D3=6.56737267 D4=19.57968913 D5=175.91883692 D6=-118.85812435 D7=1.82680236 D8=122.76987163 D9=-2.40364443 D10=-164.86014784 D11=-176.60995747 D12=-171.55665623 D13=-175.31681973 D14=177.21444335 D15=-100.38490383 D16=18.94052347 D17=140.6350498 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H122 E,4Z,6Z-octa-2 ,4,6-triene reactive conformer\\0,1\C,-0.0001988736,-0.2814910334,0.03 51837033\C,-0.0780218561,-0.1135992759,1.5210150354\C,0.9535824623,0.0 329875193,2.3724720063\C,2.3919705654,0.0258004517,2.0818803332\C,3.12 41917069,0.6912652216,1.1578590559\C,2.774308102,1.7441869945,0.201586 7776\C,1.7198452794,2.5781600521,0.2215740344\C,1.5001063749,3.6856243 532,-0.7664883579\H,1.4774936676,4.6645059254,-0.2669968256\H,2.288418 2067,3.7117684807,-1.5267523874\H,0.5347662464,3.5800441366,-1.2809224 566\H,0.9783742141,2.4780802874,1.0122979525\H,3.5164537491,1.89671724 82,-0.5846808396\H,4.1849440001,0.4377614828,1.1410824985\H,2.96507587 51,-0.6147490924,2.7557301465\H,0.7131750991,0.0644799825,3.4372067374 \H,-1.0796886624,-0.1236211003,1.9512920672\H,-0.211008285,0.666145070 8,-0.4832582137\H,0.9949263629,-0.6040651793,-0.2833384255\H,-0.740554 3001,-1.0117722226,-0.3134883725\\Version=ES64L-G16RevC.01\State=1-A\H F=-312.0192782\RMSD=4.379e-09\RMSF=1.541e-05\Dipole=-0.1205321,0.12513 86,-0.1082495\Quadrupole=1.0673115,-1.0631851,-0.0041264,-0.5705313,-0 .4245144,-1.2908508\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 38 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 16.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 07:01:47 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.chk" --------------------------------------------------- C8H122 E,4Z,6Z-octa-2,4,6-triene reactive conformer --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0001988736,-0.2814910334,0.0351837033 C,0,-0.0780218561,-0.1135992759,1.5210150354 C,0,0.9535824623,0.0329875193,2.3724720063 C,0,2.3919705654,0.0258004517,2.0818803332 C,0,3.1241917069,0.6912652216,1.1578590559 C,0,2.774308102,1.7441869945,0.2015867776 C,0,1.7198452794,2.5781600521,0.2215740344 C,0,1.5001063749,3.6856243532,-0.7664883579 H,0,1.4774936676,4.6645059254,-0.2669968256 H,0,2.2884182067,3.7117684807,-1.5267523874 H,0,0.5347662464,3.5800441366,-1.2809224566 H,0,0.9783742141,2.4780802874,1.0122979525 H,0,3.5164537491,1.8967172482,-0.5846808396 H,0,4.1849440001,0.4377614828,1.1410824985 H,0,2.9650758751,-0.6147490924,2.7557301465 H,0,0.7131750991,0.0644799825,3.4372067374 H,0,-1.0796886624,-0.1236211003,1.9512920672 H,0,-0.211008285,0.6661450708,-0.4832582137 H,0,0.9949263629,-0.6040651793,-0.2833384255 H,0,-0.7405543001,-1.0117722226,-0.3134883725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4973 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.1006 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3456 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4675 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.092 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3538 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0922 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4648 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3445 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5003 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0992 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.1588 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.6801 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.7954 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 106.9236 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.1129 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.9815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.8901 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 115.9998 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 117.1062 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.7274 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 116.8292 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 114.1429 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 131.5208 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 113.2684 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 115.1881 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 132.0472 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 114.976 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 112.9123 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 128.5719 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 114.0901 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 117.2 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 124.2575 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 119.2059 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 116.5168 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.168 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 111.6698 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 111.4704 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.9937 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 106.2727 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 108.0311 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -100.3849 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 80.3583 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 18.9405 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -160.3163 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 140.635 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) -38.6217 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -2.0351 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -175.3168 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 177.2144 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 3.9328 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 49.6204 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) -132.2275 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) -136.9487 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,15) 41.2034 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 6.5674 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) -176.61 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,6) -171.5567 calculate D2E/DX2 analytically ! ! D18 D(15,4,5,14) 5.266 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 19.5797 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,13) -164.8601 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,7) -157.2935 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,13) 18.2667 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 175.9188 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) -2.4036 calculate D2E/DX2 analytically ! ! D25 D(13,6,7,8) 0.4762 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,12) -177.8463 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -118.8581 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,10) 1.8268 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) 122.7699 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,9) 59.5055 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,10) -179.8096 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,11) -58.8665 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000199 -0.281491 0.035184 2 6 0 -0.078022 -0.113599 1.521015 3 6 0 0.953582 0.032988 2.372472 4 6 0 2.391971 0.025800 2.081880 5 6 0 3.124192 0.691265 1.157859 6 6 0 2.774308 1.744187 0.201587 7 6 0 1.719845 2.578160 0.221574 8 6 0 1.500106 3.685624 -0.766488 9 1 0 1.477494 4.664506 -0.266997 10 1 0 2.288418 3.711768 -1.526752 11 1 0 0.534766 3.580044 -1.280922 12 1 0 0.978374 2.478080 1.012298 13 1 0 3.516454 1.896717 -0.584681 14 1 0 4.184944 0.437761 1.141082 15 1 0 2.965076 -0.614749 2.755730 16 1 0 0.713175 0.064480 3.437207 17 1 0 -1.079689 -0.123621 1.951292 18 1 0 -0.211008 0.666145 -0.483258 19 1 0 0.994926 -0.604065 -0.283338 20 1 0 -0.740554 -1.011772 -0.313488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497311 0.000000 3 C 2.543917 1.345613 0.000000 4 C 3.163206 2.536704 1.467466 0.000000 5 C 3.459548 3.321726 2.572967 1.353812 0.000000 6 C 3.439324 3.650760 3.309983 2.575760 1.464759 7 C 3.342289 3.488043 3.419272 3.229091 2.531638 8 C 4.316434 4.707150 4.847011 4.722599 3.912410 9 H 5.170858 5.333564 5.356514 5.279307 4.530836 10 H 4.860405 5.433449 5.524416 5.159391 4.126633 11 H 4.114581 4.676469 5.109238 5.233574 4.582338 12 H 3.086680 2.844568 2.798065 3.025878 2.796145 13 H 4.182782 4.625536 4.334345 3.446062 2.154862 14 H 4.388138 4.315232 3.481646 2.066293 1.090753 15 H 4.037981 3.322065 2.147686 1.092166 2.069827 16 H 3.493188 2.080744 1.091992 2.157953 3.376579 17 H 2.204925 1.090218 2.082333 3.477326 4.355018 18 H 1.100562 2.154715 3.148389 3.710185 3.717184 19 H 1.093519 2.155798 2.731460 2.818284 2.879011 20 H 1.096818 2.147339 3.343053 4.077629 4.472299 6 7 8 9 10 6 C 0.000000 7 C 1.344545 0.000000 8 C 2.515937 1.500343 0.000000 9 H 3.229483 2.156450 1.099187 0.000000 10 H 2.663573 2.159858 1.095500 1.775469 0.000000 11 H 3.253268 2.160018 1.098941 1.758647 1.775691 12 H 2.102672 1.088595 2.212340 2.581893 3.112070 13 H 1.091908 2.083798 2.701648 3.452381 2.385368 14 H 2.139928 3.391683 4.625559 5.213285 4.629609 15 H 3.482043 4.262302 5.748510 6.262612 6.125053 16 H 4.187950 4.203839 5.603838 5.955296 6.358065 17 H 4.626388 4.257809 5.343409 5.863970 6.176662 18 H 3.247045 2.807274 3.482153 4.345653 4.075762 19 H 2.985907 3.302575 4.346272 5.290650 4.673930 20 H 4.496095 4.384914 5.224108 6.094426 5.740951 11 12 13 14 15 11 H 0.000000 12 H 2.582629 0.000000 13 H 3.494110 3.054533 0.000000 14 H 5.391089 3.802838 2.356627 0.000000 15 H 6.308507 4.068431 4.215427 2.280996 0.000000 16 H 5.886575 3.431615 5.233645 4.179079 2.448840 17 H 5.174052 3.447634 5.624718 5.356113 4.153125 18 H 3.111793 2.633330 3.926648 4.692019 4.713730 19 H 4.325933 3.343437 3.564102 3.645626 3.621815 20 H 4.862833 4.109926 5.162846 5.336427 4.827984 16 17 18 19 20 16 H 0.000000 17 H 2.336169 0.000000 18 H 4.072611 2.702845 0.000000 19 H 3.790619 3.086815 1.762861 0.000000 20 H 4.164056 2.456228 1.767667 1.782983 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 1.116529 1.607111 0.918158 2 6 0 1.775487 1.107848 -0.330221 3 6 0 1.832875 -0.166266 -0.759189 4 6 0 1.313824 -1.376970 -0.112476 5 6 0 0.100902 -1.661825 0.417132 6 6 0 -1.162904 -0.921433 0.428673 7 6 0 -1.556583 0.077685 -0.380389 8 6 0 -2.915075 0.713099 -0.338230 9 1 0 -3.444124 0.582559 -1.292838 10 1 0 -3.537552 0.284791 0.454988 11 1 0 -2.847149 1.796884 -0.169508 12 1 0 -0.870283 0.447789 -1.140031 13 1 0 -1.889680 -1.291587 1.154653 14 1 0 0.022887 -2.642455 0.888321 15 1 0 2.037226 -2.194705 -0.083740 16 1 0 2.425175 -0.358050 -1.656322 17 1 0 2.268066 1.861600 -0.944874 18 1 0 0.130625 2.044516 0.699284 19 1 0 0.954248 0.801261 1.639306 20 1 0 1.720234 2.391904 1.390016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6608376 1.4134627 1.0814335 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 342.4233084251 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= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557175/Gau-3225.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) = -312.019278204 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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= 1.27D+02 9.06D+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= 1.63D+01 7.39D-01. 60 vectors produced by pass 2 Test12= 5.43D-15 1.59D-09 XBig12= 1.02D-01 5.98D-02. 60 vectors produced by pass 3 Test12= 5.43D-15 1.59D-09 XBig12= 1.56D-04 2.03D-03. 60 vectors produced by pass 4 Test12= 5.43D-15 1.59D-09 XBig12= 1.24D-07 5.92D-05. 26 vectors produced by pass 5 Test12= 5.43D-15 1.59D-09 XBig12= 7.87D-11 8.67D-07. 3 vectors produced by pass 6 Test12= 5.43D-15 1.59D-09 XBig12= 6.05D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 63 vectors. Isotropic polarizability for W= 0.000000 87.55 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 -- -10.18630 -10.18513 -10.18504 -10.18456 -10.18171 Alpha occ. eigenvalues -- -10.18135 -10.18083 -10.17300 -0.81115 -0.78209 Alpha occ. eigenvalues -- -0.74683 -0.69737 -0.66140 -0.59840 -0.54752 Alpha occ. eigenvalues -- -0.50097 -0.47745 -0.44942 -0.43670 -0.41186 Alpha occ. eigenvalues -- -0.40111 -0.40057 -0.38973 -0.36493 -0.35871 Alpha occ. eigenvalues -- -0.34196 -0.32699 -0.30363 -0.25333 -0.20346 Alpha virt. eigenvalues -- -0.02981 0.03686 0.09210 0.10618 0.11636 Alpha virt. eigenvalues -- 0.12082 0.14575 0.15009 0.16861 0.17678 Alpha virt. eigenvalues -- 0.18194 0.18867 0.19694 0.20746 0.21446 Alpha virt. eigenvalues -- 0.24034 0.26929 0.32671 0.36072 0.39909 Alpha virt. eigenvalues -- 0.40937 0.45722 0.47324 0.51496 0.53589 Alpha virt. eigenvalues -- 0.53992 0.56498 0.57002 0.57925 0.59784 Alpha virt. eigenvalues -- 0.62138 0.64373 0.65152 0.66248 0.67230 Alpha virt. eigenvalues -- 0.68780 0.70461 0.72483 0.73805 0.75457 Alpha virt. eigenvalues -- 0.77272 0.82267 0.84916 0.86286 0.86871 Alpha virt. eigenvalues -- 0.88112 0.88300 0.89347 0.89571 0.91394 Alpha virt. eigenvalues -- 0.92161 0.94867 0.95354 0.96665 0.99629 Alpha virt. eigenvalues -- 1.02462 1.03324 1.05111 1.11111 1.15140 Alpha virt. eigenvalues -- 1.19626 1.20192 1.31040 1.33708 1.36862 Alpha virt. eigenvalues -- 1.39910 1.44507 1.45204 1.52271 1.52936 Alpha virt. eigenvalues -- 1.60196 1.64294 1.67273 1.72384 1.79123 Alpha virt. eigenvalues -- 1.80868 1.86953 1.90095 1.91914 1.95548 Alpha virt. eigenvalues -- 1.97998 1.98535 2.02240 2.07621 2.10040 Alpha virt. eigenvalues -- 2.11217 2.13652 2.18912 2.25962 2.28648 Alpha virt. eigenvalues -- 2.30060 2.32627 2.34579 2.36932 2.41903 Alpha virt. eigenvalues -- 2.47372 2.49087 2.53442 2.58985 2.62060 Alpha virt. eigenvalues -- 2.70469 2.74517 2.84506 2.93999 2.97967 Alpha virt. eigenvalues -- 3.24088 4.10385 4.13125 4.16589 4.21961 Alpha virt. eigenvalues -- 4.31994 4.36530 4.45989 4.61439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108719 0.390617 -0.042420 -0.017070 -0.001013 -0.000323 2 C 0.390617 4.836969 0.676519 -0.038947 -0.008190 -0.000506 3 C -0.042420 0.676519 4.881300 0.406699 -0.036136 -0.009723 4 C -0.017070 -0.038947 0.406699 4.940651 0.637664 -0.048401 5 C -0.001013 -0.008190 -0.036136 0.637664 4.861503 0.426933 6 C -0.000323 -0.000506 -0.009723 -0.048401 0.426933 4.840628 7 C -0.000786 -0.006784 0.000846 -0.016430 -0.030947 0.671259 8 C -0.000339 0.000184 0.000040 0.000165 0.005229 -0.020116 9 H 0.000010 -0.000018 -0.000000 0.000009 -0.000130 -0.001719 10 H 0.000001 -0.000004 -0.000002 0.000004 0.000170 -0.004805 11 H 0.000038 0.000063 -0.000004 0.000001 -0.000146 -0.000839 12 H -0.001449 0.006173 0.006787 0.002207 -0.011495 -0.041677 13 H 0.000013 -0.000069 -0.000009 0.006147 -0.040905 0.356075 14 H -0.000027 -0.000010 0.006034 -0.041285 0.349617 -0.047981 15 H 0.000099 0.003498 -0.053923 0.349361 -0.031464 0.005860 16 H 0.006421 -0.040385 0.352573 -0.049338 0.003993 0.000186 17 H -0.059933 0.359309 -0.033117 0.006194 -0.000002 -0.000058 18 H 0.361820 -0.033377 -0.002434 0.000716 -0.000988 0.001567 19 H 0.373792 -0.030891 -0.010129 0.008235 0.005507 -0.000141 20 H 0.362329 -0.027029 0.002696 0.000036 0.000067 0.000196 7 8 9 10 11 12 1 C -0.000786 -0.000339 0.000010 0.000001 0.000038 -0.001449 2 C -0.006784 0.000184 -0.000018 -0.000004 0.000063 0.006173 3 C 0.000846 0.000040 -0.000000 -0.000002 -0.000004 0.006787 4 C -0.016430 0.000165 0.000009 0.000004 0.000001 0.002207 5 C -0.030947 0.005229 -0.000130 0.000170 -0.000146 -0.011495 6 C 0.671259 -0.020116 -0.001719 -0.004805 -0.000839 -0.041677 7 C 4.886217 0.363311 -0.030243 -0.036786 -0.031125 0.361600 8 C 0.363311 5.108151 0.365587 0.372748 0.365319 -0.054872 9 H -0.030243 0.365587 0.575522 -0.027699 -0.037611 -0.001090 10 H -0.036786 0.372748 -0.027699 0.559739 -0.028639 0.004325 11 H -0.031125 0.365319 -0.037611 -0.028639 0.577327 -0.000169 12 H 0.361600 -0.054872 -0.001090 0.004325 -0.000169 0.584032 13 H -0.060421 -0.012375 0.000212 0.007878 0.000138 0.006556 14 H 0.005733 -0.000185 0.000007 -0.000005 0.000000 0.000048 15 H 0.000021 0.000003 -0.000000 -0.000000 -0.000000 0.000023 16 H -0.000128 -0.000002 -0.000000 0.000000 0.000000 0.000101 17 H -0.000078 -0.000003 -0.000000 -0.000000 0.000003 0.000032 18 H 0.007876 -0.000129 0.000036 0.000014 0.000267 -0.001626 19 H -0.001312 -0.000018 -0.000002 -0.000002 0.000018 0.000176 20 H 0.000152 0.000003 0.000000 -0.000000 -0.000010 0.000080 13 14 15 16 17 18 1 C 0.000013 -0.000027 0.000099 0.006421 -0.059933 0.361820 2 C -0.000069 -0.000010 0.003498 -0.040385 0.359309 -0.033377 3 C -0.000009 0.006034 -0.053923 0.352573 -0.033117 -0.002434 4 C 0.006147 -0.041285 0.349361 -0.049338 0.006194 0.000716 5 C -0.040905 0.349617 -0.031464 0.003993 -0.000002 -0.000988 6 C 0.356075 -0.047981 0.005860 0.000186 -0.000058 0.001567 7 C -0.060421 0.005733 0.000021 -0.000128 -0.000078 0.007876 8 C -0.012375 -0.000185 0.000003 -0.000002 -0.000003 -0.000129 9 H 0.000212 0.000007 -0.000000 -0.000000 -0.000000 0.000036 10 H 0.007878 -0.000005 -0.000000 0.000000 -0.000000 0.000014 11 H 0.000138 0.000000 -0.000000 0.000000 0.000003 0.000267 12 H 0.006556 0.000048 0.000023 0.000101 0.000032 -0.001626 13 H 0.629008 -0.006556 -0.000199 0.000001 -0.000000 0.000112 14 H -0.006556 0.623739 -0.011144 -0.000206 0.000004 -0.000008 15 H -0.000199 -0.011144 0.612509 -0.002573 -0.000208 -0.000026 16 H 0.000001 -0.000206 -0.002573 0.614098 -0.010352 -0.000187 17 H -0.000000 0.000004 -0.000208 -0.010352 0.613167 0.001214 18 H 0.000112 -0.000008 -0.000026 -0.000187 0.001214 0.572671 19 H -0.000067 0.000109 0.000012 0.000097 0.004735 -0.031651 20 H -0.000002 0.000001 0.000015 -0.000189 -0.004177 -0.033445 19 20 1 C 0.373792 0.362329 2 C -0.030891 -0.027029 3 C -0.010129 0.002696 4 C 0.008235 0.000036 5 C 0.005507 0.000067 6 C -0.000141 0.000196 7 C -0.001312 0.000152 8 C -0.000018 0.000003 9 H -0.000002 0.000000 10 H -0.000002 -0.000000 11 H 0.000018 -0.000010 12 H 0.000176 0.000080 13 H -0.000067 -0.000002 14 H 0.000109 0.000001 15 H 0.000012 0.000015 16 H 0.000097 -0.000189 17 H 0.004735 -0.004177 18 H -0.031651 -0.033445 19 H 0.542083 -0.027747 20 H -0.027747 0.581266 Mulliken charges: 1 1 C -0.480496 2 C -0.087121 3 C -0.145600 4 C -0.146617 5 C -0.129269 6 C -0.126416 7 C -0.081976 8 C -0.492701 9 H 0.157130 10 H 0.153066 11 H 0.155369 12 H 0.140239 13 H 0.114461 14 H 0.122114 15 H 0.128134 16 H 0.125889 17 H 0.123269 18 H 0.157578 19 H 0.167194 20 H 0.145754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009970 2 C 0.036149 3 C -0.019711 4 C -0.018483 5 C -0.007155 6 C -0.011955 7 C 0.058263 8 C -0.027137 APT charges: 1 1 C 0.037809 2 C 0.020819 3 C -0.022505 4 C -0.015987 5 C 0.051622 6 C -0.009530 7 C 0.038161 8 C 0.084757 9 H -0.043028 10 H -0.021975 11 H -0.038200 12 H 0.015258 13 H -0.014504 14 H -0.019588 15 H -0.022752 16 H -0.011774 17 H -0.011765 18 H -0.002432 19 H 0.004143 20 H -0.018525 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020994 2 C 0.009053 3 C -0.034279 4 C -0.038740 5 C 0.032033 6 C -0.024034 7 C 0.053419 8 C -0.018446 Electronic spatial extent (au): = 1194.3702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3225 Y= 0.4030 Z= -0.0658 Tot= 0.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1229 YY= -47.6525 ZZ= -49.9552 XY= -0.5426 XZ= -1.4599 YZ= -1.4410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4540 YY= 0.9244 ZZ= -1.3783 XY= -0.5426 XZ= -1.4599 YZ= -1.4410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5910 YYY= 0.6326 ZZZ= -1.3947 XYY= 3.9797 XXY= 0.8495 XXZ= -3.3962 XZZ= -0.0714 YZZ= 0.7326 YYZ= 3.2634 XYZ= 2.6009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.3118 YYYY= -479.1671 ZZZZ= -181.4450 XXXY= -3.7292 XXXZ= -10.8813 YYYX= -1.5831 YYYZ= -8.2593 ZZZX= -2.0103 ZZZY= -1.3441 XXYY= -234.2116 XXZZ= -182.7627 YYZZ= -113.1748 XXYZ= -2.6548 YYXZ= -2.7298 ZZXY= 2.7772 N-N= 3.424233084251D+02 E-N=-1.406051735202D+03 KE= 3.088419694789D+02 Exact polarizability: 105.469 -3.991 94.246 -7.315 -6.501 62.938 Approx polarizability: 150.010 -9.279 148.845 -12.813 -14.618 94.937 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 --- -4.6957 -2.8502 0.0002 0.0004 0.0006 7.8112 Low frequencies --- 83.2243 89.3533 127.1161 Diagonal vibrational polarizability: 6.6168115 3.3772427 3.1172853 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 -- 83.2176 89.3497 127.1154 Red. masses -- 2.0900 1.8806 2.8741 Frc consts -- 0.0085 0.0088 0.0274 IR Inten -- 0.2990 0.4634 0.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.13 0.18 0.02 0.04 0.05 0.04 -0.05 2 6 -0.01 0.01 0.02 0.03 0.01 -0.04 0.20 -0.02 0.06 3 6 -0.08 0.04 -0.06 -0.05 0.01 -0.03 0.16 -0.02 0.06 4 6 -0.03 0.03 -0.03 -0.01 0.03 0.06 -0.01 -0.00 -0.04 5 6 0.01 0.04 0.04 -0.01 0.02 0.03 -0.04 0.05 -0.07 6 6 0.02 0.08 0.08 -0.06 -0.05 -0.06 -0.02 0.07 -0.01 7 6 -0.04 -0.09 -0.09 -0.01 0.06 0.06 -0.14 0.01 -0.03 8 6 -0.02 -0.04 -0.09 -0.08 -0.09 -0.06 -0.19 -0.10 0.06 9 1 -0.15 -0.29 0.02 0.11 0.07 -0.19 -0.31 -0.30 0.16 10 1 0.07 0.20 0.11 -0.19 -0.33 -0.27 -0.04 -0.05 0.21 11 1 0.04 0.01 -0.40 -0.23 -0.12 0.20 -0.28 -0.07 -0.11 12 1 -0.11 -0.28 -0.25 0.07 0.25 0.23 -0.23 0.00 -0.12 13 1 0.10 0.24 0.24 -0.14 -0.22 -0.23 0.04 0.09 0.06 14 1 0.02 0.06 0.08 0.01 0.04 0.08 -0.08 0.02 -0.13 15 1 -0.02 0.03 -0.07 0.02 0.06 0.13 -0.09 -0.07 -0.07 16 1 -0.20 0.08 -0.15 -0.15 -0.02 -0.09 0.29 -0.06 0.15 17 1 -0.08 0.05 0.01 -0.02 -0.00 -0.09 0.37 -0.06 0.14 18 1 0.11 -0.03 0.27 0.23 0.17 0.14 0.11 0.10 -0.20 19 1 0.21 -0.10 0.10 0.13 0.00 0.00 -0.11 0.07 -0.06 20 1 0.20 -0.09 0.11 0.32 -0.09 0.05 0.03 0.01 0.03 4 5 6 A A A Frequencies -- 152.2633 197.3904 208.7857 Red. masses -- 1.7285 1.4624 1.3673 Frc consts -- 0.0236 0.0336 0.0351 IR Inten -- 1.0520 0.2421 0.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.01 0.08 0.08 0.01 -0.02 -0.06 0.00 2 6 -0.00 0.03 0.00 0.03 0.02 0.00 0.01 -0.01 -0.00 3 6 -0.04 0.02 0.04 -0.01 0.01 0.04 0.02 -0.00 -0.02 4 6 -0.01 0.00 0.04 -0.01 0.01 0.04 0.02 0.01 0.01 5 6 -0.03 -0.08 -0.04 -0.03 -0.04 -0.03 0.02 0.05 0.04 6 6 -0.03 -0.09 -0.03 -0.04 -0.06 -0.05 0.02 0.06 0.02 7 6 -0.02 -0.11 -0.06 -0.04 -0.07 -0.06 -0.06 -0.06 -0.10 8 6 0.05 0.04 0.05 0.00 0.03 0.04 -0.02 0.01 0.03 9 1 -0.06 0.09 0.10 -0.05 0.18 0.05 0.08 0.51 -0.09 10 1 0.08 0.13 0.12 0.00 0.01 0.03 -0.14 -0.31 -0.23 11 1 0.20 0.04 0.02 0.11 0.01 0.15 0.05 -0.07 0.56 12 1 -0.04 -0.18 -0.11 -0.06 -0.11 -0.10 -0.13 -0.16 -0.21 13 1 -0.00 -0.02 0.03 -0.02 -0.03 -0.02 0.08 0.17 0.13 14 1 -0.01 -0.10 -0.07 -0.02 -0.05 -0.05 0.02 0.08 0.09 15 1 0.03 0.04 0.07 0.01 0.02 0.07 0.02 0.01 0.05 16 1 -0.07 0.01 0.02 -0.04 -0.01 0.02 0.03 -0.01 -0.01 17 1 0.01 -0.00 -0.03 0.02 -0.01 -0.05 0.01 0.01 0.02 18 1 0.27 0.59 -0.08 -0.15 -0.39 0.10 0.02 0.02 -0.02 19 1 -0.37 0.11 -0.13 0.53 0.18 0.23 -0.10 -0.10 -0.06 20 1 0.32 -0.18 0.17 -0.15 0.43 -0.29 0.01 -0.13 0.08 7 8 9 A A A Frequencies -- 217.7666 283.8388 360.8778 Red. masses -- 2.4703 2.8768 2.8227 Frc consts -- 0.0690 0.1366 0.2166 IR Inten -- 0.4983 0.2335 2.4888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.02 0.02 0.15 0.05 0.04 -0.03 0.01 2 6 0.09 0.02 0.06 -0.15 -0.05 0.03 -0.14 0.03 -0.11 3 6 -0.03 0.04 -0.01 -0.05 -0.07 0.08 0.17 -0.02 0.09 4 6 -0.11 -0.01 -0.16 0.02 -0.15 -0.03 0.11 -0.02 0.04 5 6 -0.04 -0.04 0.00 -0.01 -0.06 -0.07 0.02 -0.03 -0.13 6 6 -0.02 -0.02 0.18 0.13 0.16 -0.01 -0.01 -0.00 0.10 7 6 0.02 -0.07 0.11 0.08 0.10 -0.06 -0.12 -0.03 0.11 8 6 0.05 -0.02 -0.11 -0.01 -0.09 0.02 -0.08 0.10 -0.08 9 1 0.31 0.16 -0.28 0.02 -0.06 0.00 0.10 0.11 -0.19 10 1 -0.18 -0.13 -0.35 0.06 -0.33 -0.05 -0.29 0.21 -0.19 11 1 0.04 -0.05 0.09 -0.22 -0.10 0.19 0.03 0.10 -0.14 12 1 0.09 -0.18 0.11 -0.02 0.09 -0.16 -0.12 -0.12 0.07 13 1 0.00 -0.00 0.21 0.13 0.28 0.05 0.11 -0.05 0.21 14 1 0.00 -0.11 -0.13 -0.18 -0.10 -0.18 -0.04 -0.13 -0.34 15 1 -0.17 -0.07 -0.41 -0.04 -0.20 -0.18 0.02 -0.09 -0.02 16 1 0.04 0.06 0.03 -0.10 0.02 0.04 0.19 -0.02 0.11 17 1 0.25 -0.02 0.13 -0.25 -0.09 -0.10 -0.33 0.07 -0.22 18 1 -0.00 0.04 -0.12 0.04 0.21 0.09 0.03 0.05 0.24 19 1 -0.02 0.16 0.04 0.04 0.28 0.20 0.15 -0.08 -0.03 20 1 -0.06 0.17 -0.04 0.15 0.17 -0.15 0.18 -0.10 -0.04 10 11 12 A A A Frequencies -- 440.4901 498.6926 635.7173 Red. masses -- 2.9570 2.5177 2.9097 Frc consts -- 0.3380 0.3689 0.6928 IR Inten -- 4.1459 2.8732 3.6042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.06 0.02 0.02 0.03 0.03 -0.02 -0.05 2 6 -0.03 -0.12 0.12 -0.14 0.01 -0.06 0.04 0.16 -0.07 3 6 -0.01 -0.06 -0.08 0.16 -0.02 0.05 -0.08 0.06 0.15 4 6 0.10 -0.10 -0.12 -0.09 0.00 -0.14 -0.01 -0.11 -0.04 5 6 0.15 0.06 0.09 -0.03 0.13 0.12 0.08 -0.13 0.19 6 6 0.03 -0.06 -0.06 -0.09 -0.04 -0.02 0.10 -0.00 -0.06 7 6 -0.12 -0.03 0.02 0.04 -0.04 -0.07 -0.03 0.02 -0.05 8 6 -0.10 0.11 -0.04 0.07 -0.05 0.03 -0.10 0.06 -0.02 9 1 -0.08 0.15 -0.05 -0.09 0.00 0.11 -0.13 0.11 -0.00 10 1 -0.21 0.28 -0.03 0.19 -0.06 0.12 -0.12 0.12 0.01 11 1 0.09 0.11 -0.11 0.12 -0.06 0.07 -0.01 0.06 -0.02 12 1 -0.10 0.12 0.11 0.14 0.05 0.08 -0.08 0.21 0.00 13 1 0.05 -0.22 -0.11 -0.20 -0.12 -0.17 -0.00 -0.03 -0.18 14 1 0.21 0.19 0.36 0.03 0.14 0.15 -0.05 -0.20 0.03 15 1 0.14 -0.07 -0.02 -0.23 -0.13 -0.25 -0.04 -0.15 -0.54 16 1 -0.01 0.12 -0.12 0.47 -0.01 0.26 -0.03 -0.00 0.18 17 1 -0.02 -0.11 0.13 -0.03 0.00 0.02 0.16 0.05 -0.11 18 1 0.03 0.16 -0.08 0.01 0.13 0.31 -0.05 -0.11 0.08 19 1 -0.12 0.30 0.25 0.15 0.01 0.04 0.12 -0.27 -0.30 20 1 0.04 0.17 -0.13 0.22 -0.06 -0.09 -0.07 -0.10 0.20 13 14 15 A A A Frequencies -- 679.1198 771.4052 831.8795 Red. masses -- 1.2631 1.6596 2.2834 Frc consts -- 0.3432 0.5819 0.9310 IR Inten -- 41.1818 8.0366 6.8807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.02 0.02 -0.01 -0.02 0.03 2 6 -0.05 0.01 -0.03 0.04 0.07 -0.00 -0.02 -0.06 0.02 3 6 -0.03 0.01 -0.04 0.12 0.03 0.01 0.11 0.01 -0.12 4 6 -0.04 0.01 -0.02 -0.03 -0.10 -0.08 -0.04 0.14 0.06 5 6 -0.01 -0.10 -0.02 -0.04 -0.06 0.03 0.03 -0.13 0.14 6 6 0.04 -0.01 -0.03 -0.07 -0.04 -0.03 -0.01 -0.05 -0.04 7 6 0.01 0.03 0.03 0.03 0.05 0.02 0.05 0.05 -0.02 8 6 -0.02 0.02 0.00 0.00 0.02 0.01 -0.06 0.06 -0.00 9 1 0.08 -0.05 -0.05 0.08 -0.10 -0.02 -0.05 -0.05 0.00 10 1 -0.07 -0.01 -0.06 0.01 -0.09 -0.04 -0.00 -0.07 -0.02 11 1 -0.12 0.03 -0.03 -0.19 0.03 -0.00 -0.28 0.07 0.02 12 1 -0.10 -0.07 -0.12 -0.05 -0.19 -0.17 -0.06 -0.14 -0.22 13 1 0.12 0.16 0.14 0.01 0.22 0.18 -0.04 0.21 0.08 14 1 0.11 0.05 0.30 0.07 0.12 0.43 0.03 -0.35 -0.30 15 1 0.17 0.21 0.32 0.07 -0.00 0.31 -0.17 0.01 -0.41 16 1 0.42 -0.04 0.27 -0.21 0.14 -0.24 0.07 -0.08 -0.13 17 1 0.42 -0.07 0.24 -0.40 0.17 -0.24 -0.18 0.11 0.09 18 1 -0.03 0.04 0.22 -0.00 -0.05 -0.09 0.06 0.09 -0.09 19 1 0.11 -0.02 0.00 -0.04 -0.04 -0.05 -0.10 0.19 0.24 20 1 0.12 -0.04 -0.06 -0.12 0.04 0.15 0.08 0.04 -0.20 16 17 18 A A A Frequencies -- 847.6755 885.0370 918.7391 Red. masses -- 2.2355 2.3011 1.9876 Frc consts -- 0.9464 1.0620 0.9885 IR Inten -- 3.6700 4.0357 8.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.06 0.03 -0.05 -0.03 -0.07 0.08 0.10 2 6 -0.03 -0.04 0.04 -0.01 -0.04 0.04 0.05 0.03 -0.08 3 6 -0.09 -0.03 0.14 0.06 0.00 0.08 0.06 -0.04 -0.11 4 6 -0.01 0.07 -0.02 -0.17 0.13 -0.06 -0.03 -0.03 0.06 5 6 0.04 0.14 -0.01 -0.04 -0.06 -0.01 -0.05 0.03 0.04 6 6 -0.00 -0.11 -0.14 0.19 0.05 -0.01 0.06 0.01 -0.09 7 6 0.01 0.04 0.08 -0.03 -0.05 0.00 -0.06 -0.00 0.05 8 6 0.04 0.00 0.04 -0.01 -0.04 0.01 0.06 -0.08 0.06 9 1 0.33 -0.17 -0.10 0.08 0.10 -0.06 0.39 -0.05 -0.13 10 1 -0.13 -0.02 -0.11 -0.23 0.22 -0.02 -0.29 0.19 -0.08 11 1 -0.15 0.03 -0.09 0.31 -0.04 -0.09 0.29 -0.05 -0.17 12 1 -0.26 -0.34 -0.34 -0.12 0.33 0.10 -0.30 0.12 -0.11 13 1 0.26 0.17 0.26 0.09 -0.13 -0.21 0.08 0.07 -0.04 14 1 0.10 0.13 -0.03 0.10 0.05 0.22 -0.23 -0.02 -0.10 15 1 -0.12 -0.03 -0.28 -0.06 0.23 0.22 -0.20 -0.19 -0.08 16 1 -0.08 -0.03 0.15 -0.08 -0.04 -0.00 -0.06 -0.17 -0.16 17 1 -0.07 -0.13 -0.09 -0.40 0.05 -0.15 0.15 0.03 -0.01 18 1 0.05 -0.04 -0.12 0.09 -0.01 -0.21 -0.12 0.04 0.24 19 1 0.00 -0.03 -0.06 -0.07 0.09 0.09 0.01 -0.03 -0.00 20 1 0.03 -0.03 -0.06 0.03 0.02 -0.15 -0.09 0.02 0.24 19 20 21 A A A Frequencies -- 981.0768 994.5560 1003.4466 Red. masses -- 1.9170 1.2635 1.2440 Frc consts -- 1.0871 0.7364 0.7380 IR Inten -- 6.1154 1.9590 1.4905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.09 0.02 -0.00 0.03 -0.01 -0.02 -0.03 2 6 0.05 -0.04 -0.07 0.05 0.01 0.02 -0.04 0.01 -0.00 3 6 0.00 -0.11 0.03 -0.07 0.01 -0.07 0.05 0.02 0.03 4 6 -0.05 0.10 -0.01 0.04 0.00 0.06 0.03 0.02 0.07 5 6 0.02 0.02 -0.06 -0.03 -0.03 -0.05 -0.03 -0.05 -0.07 6 6 0.07 -0.05 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 7 6 0.06 -0.03 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 8 6 -0.07 0.07 -0.04 0.01 -0.01 0.00 0.00 -0.01 -0.00 9 1 -0.26 0.03 0.07 0.02 0.01 -0.01 -0.01 0.01 0.00 10 1 0.13 -0.09 0.03 -0.00 0.01 0.00 0.00 0.01 0.00 11 1 -0.23 0.06 0.10 0.05 -0.01 -0.01 0.04 -0.01 -0.00 12 1 0.19 -0.10 0.07 -0.02 0.03 0.01 0.03 0.10 0.08 13 1 0.16 -0.12 0.06 -0.03 0.01 -0.02 0.02 0.07 0.06 14 1 0.24 0.11 0.16 0.06 0.16 0.36 0.14 0.22 0.52 15 1 -0.13 0.03 -0.10 -0.10 -0.14 -0.35 -0.16 -0.17 -0.44 16 1 -0.14 -0.33 -0.02 0.53 -0.06 0.34 -0.34 0.08 -0.24 17 1 0.02 -0.21 -0.30 -0.41 0.12 -0.22 0.29 -0.01 0.25 18 1 -0.14 -0.04 0.22 0.04 -0.03 -0.14 0.01 0.04 0.04 19 1 0.02 -0.11 -0.11 -0.07 0.02 0.02 0.02 0.03 0.04 20 1 -0.15 0.00 0.38 -0.08 0.05 0.07 0.09 -0.03 -0.14 22 23 24 A A A Frequencies -- 1022.4675 1069.9031 1071.9940 Red. masses -- 1.0999 1.5384 1.8627 Frc consts -- 0.6775 1.0375 1.2612 IR Inten -- 21.2879 7.6680 0.9108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.12 0.02 -0.08 -0.05 -0.05 -0.04 2 6 0.01 -0.01 0.00 0.11 -0.03 0.08 0.06 0.06 0.02 3 6 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.05 -0.04 4 6 -0.00 0.01 -0.01 0.01 0.02 -0.01 -0.04 -0.08 0.05 5 6 0.02 -0.00 0.01 0.02 -0.02 -0.00 -0.06 0.08 -0.00 6 6 -0.04 -0.04 -0.05 -0.03 0.02 0.02 0.12 -0.07 -0.05 7 6 -0.02 -0.01 -0.01 -0.03 -0.02 -0.04 0.07 -0.02 0.06 8 6 0.00 -0.03 -0.02 0.03 0.02 0.04 -0.07 0.02 -0.06 9 1 -0.10 0.08 0.02 0.19 -0.13 -0.03 -0.32 0.16 0.06 10 1 0.02 0.03 0.02 -0.05 -0.05 -0.07 0.09 0.03 0.08 11 1 0.17 -0.04 0.01 -0.14 0.04 -0.07 0.04 -0.02 0.12 12 1 0.19 0.43 0.38 -0.02 0.09 0.02 0.14 -0.23 0.03 13 1 0.24 0.49 0.50 -0.10 0.01 -0.06 0.32 -0.14 0.12 14 1 0.01 -0.06 -0.10 0.09 -0.02 0.03 -0.30 0.10 -0.01 15 1 0.04 0.04 0.02 0.06 0.05 -0.05 -0.22 -0.23 0.13 16 1 0.03 -0.02 0.03 -0.05 0.01 -0.02 0.05 0.04 0.00 17 1 -0.05 -0.01 -0.05 -0.24 -0.02 -0.19 -0.12 0.26 0.12 18 1 -0.01 0.00 0.02 -0.15 0.22 0.56 0.01 0.17 0.15 19 1 0.01 -0.00 -0.00 0.34 -0.06 -0.05 0.10 0.09 0.15 20 1 -0.01 0.00 0.01 0.33 -0.24 -0.21 0.22 -0.09 -0.30 25 26 27 A A A Frequencies -- 1079.3767 1120.8171 1140.9286 Red. masses -- 1.5535 1.8558 2.1937 Frc consts -- 1.0664 1.3736 1.6824 IR Inten -- 2.9725 0.4776 1.0142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.07 -0.09 0.10 -0.02 -0.04 0.04 2 6 0.02 -0.03 0.02 0.09 0.06 -0.13 0.03 0.03 -0.05 3 6 0.00 -0.01 0.01 -0.04 -0.02 0.07 -0.03 -0.01 0.03 4 6 0.02 0.03 -0.02 0.00 -0.01 -0.04 0.03 -0.02 -0.02 5 6 0.02 -0.03 0.00 0.04 -0.01 -0.00 0.00 0.04 -0.04 6 6 -0.06 0.01 -0.00 -0.03 0.02 -0.00 -0.06 -0.02 0.05 7 6 0.03 0.12 0.08 -0.08 0.03 0.02 0.21 -0.03 -0.08 8 6 -0.03 -0.11 -0.07 0.06 -0.01 -0.03 -0.15 -0.02 0.10 9 1 -0.32 0.36 0.04 -0.02 -0.03 0.02 0.15 0.11 -0.09 10 1 0.07 0.21 0.17 0.21 -0.12 0.03 -0.63 0.37 -0.06 11 1 0.55 -0.17 0.12 0.01 -0.02 0.05 0.11 0.01 -0.18 12 1 -0.20 -0.20 -0.29 -0.10 -0.02 -0.01 0.18 0.01 -0.10 13 1 -0.13 0.06 -0.05 -0.00 -0.05 -0.01 -0.24 0.20 -0.04 14 1 0.11 -0.03 0.02 0.09 0.01 0.04 0.15 0.04 -0.02 15 1 0.09 0.09 -0.06 0.18 0.15 -0.06 0.05 -0.00 0.03 16 1 -0.04 0.00 -0.02 -0.14 -0.43 0.08 -0.04 -0.11 0.05 17 1 -0.03 -0.10 -0.09 0.05 0.16 -0.04 0.04 0.05 -0.02 18 1 -0.06 0.02 0.15 0.09 0.20 -0.05 0.04 0.08 -0.03 19 1 0.09 -0.06 -0.08 -0.18 0.31 0.51 -0.08 0.12 0.20 20 1 0.05 -0.06 0.03 0.08 0.05 -0.30 0.02 0.02 -0.12 28 29 30 A A A Frequencies -- 1287.4094 1291.7622 1354.7760 Red. masses -- 1.1442 1.1001 1.2750 Frc consts -- 1.1174 1.0816 1.3788 IR Inten -- 0.0835 0.2353 0.5236 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.02 -0.03 0.03 0.00 0.00 -0.00 2 6 -0.02 0.04 0.04 0.02 0.00 -0.04 -0.00 -0.01 0.00 3 6 -0.01 -0.04 -0.01 -0.02 0.02 0.01 0.01 0.00 0.00 4 6 -0.02 -0.02 0.00 -0.01 -0.01 0.02 0.02 -0.00 -0.01 5 6 0.04 0.01 -0.02 0.01 0.00 -0.01 -0.05 0.04 -0.01 6 6 -0.01 -0.02 0.03 0.01 -0.03 0.03 0.01 -0.09 0.07 7 6 0.00 0.01 -0.02 0.00 0.00 -0.00 0.07 -0.03 -0.00 8 6 0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 0.03 -0.03 9 1 -0.02 -0.00 0.01 -0.05 -0.01 0.01 -0.15 0.00 0.05 10 1 0.04 -0.02 0.00 0.07 -0.03 0.00 0.04 -0.00 -0.03 11 1 -0.01 0.00 0.01 -0.03 0.01 0.03 -0.14 0.02 0.07 12 1 -0.20 0.20 -0.11 -0.25 0.24 -0.12 -0.53 0.53 -0.27 13 1 -0.05 0.02 0.01 -0.07 0.05 -0.01 -0.03 -0.02 0.06 14 1 0.44 -0.05 -0.10 0.37 -0.07 -0.10 -0.37 0.09 0.06 15 1 -0.23 -0.20 0.18 -0.36 -0.30 0.23 0.26 0.20 -0.15 16 1 -0.07 -0.42 0.03 0.09 0.47 -0.01 -0.02 -0.06 -0.01 17 1 -0.14 0.42 0.39 0.13 -0.25 -0.26 -0.01 -0.01 -0.00 18 1 -0.02 -0.05 0.01 0.03 0.06 -0.01 -0.01 -0.01 0.01 19 1 0.04 -0.06 -0.13 -0.04 0.07 0.13 -0.00 0.00 -0.00 20 1 0.01 -0.00 0.04 -0.01 0.01 -0.06 0.00 -0.01 0.02 31 32 33 A A A Frequencies -- 1368.3177 1420.9994 1441.4962 Red. masses -- 1.2843 1.2228 1.2608 Frc consts -- 1.4168 1.4548 1.5436 IR Inten -- 2.7860 6.4795 1.2275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.05 -0.01 -0.08 -0.01 0.01 0.02 2 6 -0.00 0.00 0.00 0.03 -0.04 -0.05 0.00 -0.00 -0.00 3 6 -0.01 -0.00 0.00 -0.01 -0.06 0.03 0.00 0.00 -0.00 4 6 0.02 0.01 -0.02 -0.02 -0.00 0.02 -0.00 -0.01 0.00 5 6 0.00 0.02 -0.02 -0.02 0.01 0.00 -0.01 0.01 -0.00 6 6 0.06 -0.00 -0.04 0.01 0.00 -0.01 0.01 -0.01 0.01 7 6 -0.01 -0.09 0.09 -0.00 -0.01 0.01 0.02 -0.01 -0.00 8 6 0.00 0.03 -0.03 -0.01 0.01 -0.00 -0.13 0.07 -0.00 9 1 -0.11 -0.08 0.05 0.02 -0.04 -0.01 0.40 -0.36 -0.22 10 1 0.04 -0.01 -0.01 0.03 -0.03 0.01 0.38 -0.33 0.17 11 1 -0.08 0.00 0.12 0.04 -0.00 0.02 0.56 -0.01 0.11 12 1 0.00 -0.10 0.11 0.01 -0.02 0.01 -0.04 0.06 -0.04 13 1 -0.57 0.67 -0.33 -0.03 0.04 -0.03 -0.03 0.02 -0.00 14 1 -0.09 0.04 0.01 0.12 -0.02 -0.05 0.01 0.01 -0.01 15 1 -0.03 -0.04 0.04 0.15 0.14 -0.11 0.05 0.04 -0.03 16 1 -0.02 -0.09 0.01 0.05 0.41 -0.03 0.00 0.00 -0.00 17 1 0.00 0.00 0.01 -0.11 0.29 0.24 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.01 -0.07 0.04 0.46 0.01 -0.01 -0.08 19 1 0.01 -0.01 -0.01 -0.22 0.28 0.21 0.04 -0.05 -0.04 20 1 0.01 -0.01 -0.01 -0.30 0.03 0.31 0.06 -0.01 -0.05 34 35 36 A A A Frequencies -- 1451.2665 1482.9973 1503.8729 Red. masses -- 1.3198 1.5082 1.0772 Frc consts -- 1.6378 1.9542 1.4354 IR Inten -- 2.6150 1.3921 8.1604 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.08 0.02 -0.04 -0.02 -0.03 -0.04 0.00 2 6 -0.03 0.03 0.06 -0.04 0.03 0.07 -0.00 -0.01 -0.01 3 6 0.01 0.06 -0.02 0.04 0.06 -0.05 -0.01 -0.04 0.01 4 6 0.03 0.03 -0.03 -0.04 -0.10 0.05 0.01 0.03 -0.01 5 6 0.05 -0.03 -0.00 -0.09 0.05 0.01 0.02 -0.01 -0.00 6 6 -0.02 -0.00 0.01 0.03 0.01 -0.02 -0.01 0.00 0.00 7 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 8 6 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 9 1 0.06 -0.03 -0.03 -0.04 -0.02 0.02 0.04 -0.00 -0.02 10 1 0.05 -0.05 0.02 -0.02 0.02 -0.01 0.02 0.05 0.04 11 1 0.08 -0.00 -0.01 -0.02 -0.00 0.04 -0.03 -0.01 0.04 12 1 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.01 -0.01 13 1 -0.00 -0.03 0.03 0.02 0.02 -0.03 -0.00 -0.01 0.01 14 1 -0.31 0.04 0.10 0.57 -0.07 -0.15 -0.14 0.02 0.03 15 1 -0.26 -0.22 0.19 0.34 0.22 -0.23 -0.06 -0.03 0.04 16 1 -0.06 -0.41 0.04 -0.01 -0.27 -0.02 0.01 0.09 -0.01 17 1 0.07 -0.25 -0.19 0.08 -0.28 -0.23 -0.02 0.09 0.10 18 1 -0.00 0.11 0.41 0.11 0.25 0.09 0.28 0.59 -0.13 19 1 -0.25 0.21 0.15 0.05 -0.02 0.00 0.50 -0.16 -0.04 20 1 -0.30 0.11 0.12 -0.23 0.15 -0.02 -0.39 0.22 0.09 37 38 39 A A A Frequencies -- 1507.1258 1513.7252 1520.8879 Red. masses -- 1.0469 1.0678 1.0611 Frc consts -- 1.4010 1.4416 1.4462 IR Inten -- 5.7112 9.3021 9.7076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.01 -0.05 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.01 -0.00 0.01 0.03 -0.01 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.01 7 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 8 6 -0.02 -0.04 -0.04 -0.00 0.00 0.00 0.03 0.02 -0.04 9 1 0.38 0.14 -0.26 -0.02 0.00 0.01 -0.12 -0.59 0.14 10 1 0.24 0.49 0.46 -0.01 -0.05 -0.03 -0.31 0.29 -0.13 11 1 -0.36 -0.05 0.32 0.03 0.01 -0.05 0.12 -0.10 0.61 12 1 0.01 0.03 0.03 0.00 0.00 0.00 0.01 -0.00 -0.01 13 1 0.00 0.01 0.01 0.00 -0.00 0.00 0.08 -0.08 0.03 14 1 0.01 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.01 0.01 15 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.02 0.01 16 1 -0.00 -0.02 0.00 -0.00 -0.10 0.02 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.03 -0.06 -0.02 -0.00 0.00 0.00 18 1 -0.02 -0.06 -0.00 0.01 -0.08 -0.28 -0.01 -0.02 -0.00 19 1 -0.01 0.04 0.04 0.42 0.32 0.40 -0.00 0.02 0.01 20 1 0.04 -0.05 0.04 0.09 -0.41 0.52 0.02 -0.02 0.01 40 41 42 A A A Frequencies -- 1676.0110 1711.9430 1725.1001 Red. masses -- 7.6179 5.5531 4.9227 Frc consts -- 12.6078 9.5888 8.6314 IR Inten -- 2.6940 2.0489 8.7573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.05 0.04 0.00 -0.01 -0.01 2 6 0.01 -0.11 -0.04 0.05 -0.39 -0.19 -0.00 0.06 0.03 3 6 0.06 0.17 -0.02 -0.02 0.41 0.09 -0.02 -0.08 0.00 4 6 -0.40 -0.18 0.21 0.11 -0.03 -0.05 0.10 0.06 -0.06 5 6 0.47 0.03 -0.16 -0.13 -0.01 0.05 -0.08 -0.06 0.06 6 6 -0.16 0.12 -0.05 0.01 0.03 -0.03 -0.16 0.30 -0.20 7 6 0.09 -0.12 0.08 0.01 -0.02 0.02 0.18 -0.29 0.20 8 6 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.02 9 1 -0.03 0.10 -0.00 -0.01 0.01 0.00 -0.08 0.16 -0.00 10 1 0.07 -0.07 0.02 0.01 -0.01 0.00 0.14 -0.11 0.04 11 1 -0.07 0.03 -0.09 -0.01 0.00 -0.01 -0.13 0.05 -0.11 12 1 -0.21 0.11 -0.06 -0.02 0.01 0.02 -0.39 0.21 -0.02 13 1 -0.06 0.01 -0.03 0.09 -0.06 0.00 0.41 -0.29 0.02 14 1 -0.28 0.23 0.07 0.19 -0.07 0.02 0.24 -0.13 -0.01 15 1 0.06 0.26 -0.25 -0.14 -0.24 0.12 -0.06 -0.10 0.06 16 1 0.08 0.09 0.03 -0.11 -0.32 0.23 -0.01 0.00 -0.02 17 1 -0.08 -0.01 0.02 -0.17 0.12 0.35 0.03 -0.00 -0.03 18 1 0.01 -0.01 0.02 0.01 0.09 0.09 -0.01 -0.03 -0.02 19 1 -0.01 -0.05 -0.07 0.06 -0.13 -0.15 -0.02 0.02 0.03 20 1 -0.05 0.05 0.01 -0.16 0.12 0.10 0.04 -0.03 -0.02 43 44 45 A A A Frequencies -- 3022.3171 3025.4166 3067.8706 Red. masses -- 1.0464 1.0385 1.0995 Frc consts -- 5.6316 5.6007 6.0969 IR Inten -- 9.8731 47.9316 27.3688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 0.01 -0.01 -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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.01 0.00 0.04 -0.03 0.01 -0.03 -0.06 -0.06 9 1 -0.08 -0.03 -0.16 -0.30 -0.09 -0.55 0.33 0.07 0.61 10 1 -0.06 -0.05 0.09 -0.21 -0.16 0.29 -0.01 -0.02 -0.00 11 1 0.02 0.19 0.03 0.05 0.59 0.10 0.05 0.71 0.10 12 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.01 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 18 1 0.74 -0.33 0.18 -0.22 0.10 -0.05 0.00 -0.00 0.00 19 1 0.03 0.21 -0.18 -0.01 -0.07 0.06 -0.00 -0.02 0.01 20 1 -0.22 -0.26 -0.16 0.07 0.08 0.05 0.02 0.03 0.02 46 47 48 A A A Frequencies -- 3080.1917 3112.5107 3113.0725 Red. masses -- 1.0897 1.0844 1.0972 Frc consts -- 6.0912 6.1897 6.2652 IR Inten -- 28.3784 0.1770 20.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.02 0.01 0.03 0.01 -0.00 -0.01 4 6 0.00 -0.00 -0.00 0.04 -0.04 0.00 -0.02 0.02 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.00 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 0.04 -0.06 9 1 -0.01 -0.00 -0.03 0.05 0.02 0.08 0.13 0.04 0.21 10 1 0.01 0.00 -0.01 -0.18 -0.13 0.23 -0.47 -0.33 0.61 11 1 -0.00 -0.03 -0.00 -0.01 -0.10 -0.02 -0.02 -0.25 -0.06 12 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.08 0.04 -0.09 13 1 0.00 0.00 -0.00 0.15 0.08 -0.15 0.01 0.00 -0.01 14 1 0.00 0.00 -0.00 -0.03 -0.33 0.16 0.01 0.11 -0.05 15 1 -0.00 0.00 -0.00 -0.46 0.52 -0.02 0.19 -0.22 0.01 16 1 0.00 -0.00 -0.00 0.23 -0.07 -0.34 -0.10 0.03 0.15 17 1 -0.02 -0.03 0.02 -0.05 -0.08 0.07 0.02 0.04 -0.03 18 1 0.40 -0.19 0.09 -0.01 0.00 -0.00 0.01 -0.00 0.00 19 1 -0.06 -0.23 0.19 0.01 0.03 -0.03 -0.00 -0.01 0.01 20 1 0.46 0.60 0.35 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3121.5898 3126.3774 3134.9893 Red. masses -- 1.0847 1.0877 1.0974 Frc consts -- 6.2275 6.2637 6.3548 IR Inten -- 1.6881 44.0010 7.1823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.07 0.04 2 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 3 6 0.03 -0.01 -0.04 0.02 -0.00 -0.02 0.02 -0.01 -0.03 4 6 0.01 -0.01 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 5 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 6 6 -0.03 -0.02 0.03 0.04 0.02 -0.04 0.00 0.00 -0.01 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 10 1 0.04 0.02 -0.04 -0.04 -0.02 0.05 -0.00 -0.00 0.00 11 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 12 1 -0.04 -0.02 0.04 0.05 0.03 -0.05 0.00 0.00 -0.00 13 1 0.33 0.17 -0.33 -0.48 -0.25 0.48 -0.06 -0.03 0.06 14 1 -0.03 -0.34 0.17 0.01 0.05 -0.03 -0.01 -0.08 0.04 15 1 -0.08 0.10 -0.00 -0.32 0.37 -0.01 -0.07 0.08 -0.00 16 1 -0.36 0.11 0.54 -0.18 0.05 0.27 -0.19 0.06 0.29 17 1 0.15 0.22 -0.19 0.11 0.17 -0.14 -0.08 -0.13 0.11 18 1 0.03 -0.01 0.01 0.02 -0.01 0.00 -0.10 0.02 -0.02 19 1 -0.03 -0.13 0.12 -0.03 -0.14 0.12 0.12 0.61 -0.54 20 1 -0.04 -0.04 -0.03 -0.04 -0.05 -0.03 0.19 0.23 0.15 52 53 54 A A A Frequencies -- 3148.1474 3157.4205 3179.0805 Red. masses -- 1.0910 1.0933 1.0885 Frc consts -- 6.3709 6.4215 6.4816 IR Inten -- 62.4729 38.0060 13.4436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.00 0.00 -0.00 2 6 -0.01 -0.01 0.01 -0.03 -0.05 0.04 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.02 0.01 0.03 0.00 0.00 0.00 4 6 0.02 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 5 6 -0.01 -0.06 0.03 0.00 0.01 -0.00 0.00 0.00 -0.00 6 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.03 -0.06 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 9 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.04 10 1 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.07 -0.04 0.08 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 12 1 -0.03 -0.02 0.03 0.01 0.00 -0.01 -0.62 -0.34 0.68 13 1 0.25 0.13 -0.25 -0.04 -0.02 0.03 -0.07 -0.03 0.07 14 1 0.05 0.73 -0.35 -0.01 -0.11 0.05 -0.00 -0.00 0.00 15 1 -0.25 0.28 -0.01 0.08 -0.10 0.00 0.01 -0.01 0.00 16 1 -0.03 0.01 0.04 0.19 -0.06 -0.28 0.00 -0.00 -0.00 17 1 0.08 0.13 -0.10 0.39 0.59 -0.48 0.00 0.00 -0.00 18 1 -0.01 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.00 19 1 0.01 0.06 -0.05 0.04 0.20 -0.18 -0.00 -0.00 0.00 20 1 0.02 0.03 0.02 0.08 0.11 0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 678.260567 1276.822698 1668.841656 X 0.999914 -0.013107 -0.000538 Y 0.013106 0.999913 -0.001429 Z 0.000556 0.001422 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12770 0.06784 0.05190 Rotational constants (GHZ): 2.66084 1.41346 1.08143 Zero-point vibrational energy 462121.0 (Joules/Mol) 110.44958 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.73 128.55 182.89 219.07 284.00 (Kelvin) 300.40 313.32 408.38 519.22 633.77 717.51 914.66 977.10 1109.88 1196.89 1219.62 1273.37 1321.86 1411.55 1430.94 1443.74 1471.10 1539.35 1542.36 1552.98 1612.61 1641.54 1852.29 1858.56 1949.22 1968.70 2044.50 2073.99 2088.05 2133.70 2163.74 2168.42 2177.91 2188.22 2411.41 2463.10 2482.03 4348.44 4352.90 4413.98 4431.71 4478.21 4479.02 4491.27 4498.16 4510.55 4529.48 4542.82 4573.99 Zero-point correction= 0.176013 (Hartree/Particle) Thermal correction to Energy= 0.185581 Thermal correction to Enthalpy= 0.186525 Thermal correction to Gibbs Free Energy= 0.141562 Sum of electronic and zero-point Energies= -311.843266 Sum of electronic and thermal Energies= -311.833697 Sum of electronic and thermal Enthalpies= -311.832753 Sum of electronic and thermal Free Energies= -311.877716 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.454 34.009 94.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 28.759 Vibrational 114.676 28.048 25.924 Vibration 1 0.600 1.961 3.814 Vibration 2 0.602 1.957 3.674 Vibration 3 0.611 1.926 2.989 Vibration 4 0.619 1.900 2.644 Vibration 5 0.637 1.844 2.157 Vibration 6 0.642 1.827 2.054 Vibration 7 0.646 1.814 1.978 Vibration 8 0.682 1.704 1.510 Vibration 9 0.735 1.553 1.118 Vibration 10 0.800 1.382 0.825 Vibration 11 0.854 1.253 0.661 Q Log10(Q) Ln(Q) Total Bot 0.769319D-65 -65.113894 -149.930281 Total V=0 0.701798D+16 15.846212 36.487252 Vib (Bot) 0.404701D-78 -78.392866 -180.506245 Vib (Bot) 1 0.247350D+01 0.393312 0.905634 Vib (Bot) 2 0.230138D+01 0.361989 0.833511 Vib (Bot) 3 0.160493D+01 0.205455 0.473078 Vib (Bot) 4 0.133082D+01 0.124120 0.285797 Vib (Bot) 5 0.101116D+01 0.004819 0.011096 Vib (Bot) 6 0.951753D+00 -0.021476 -0.049450 Vib (Bot) 7 0.909175D+00 -0.041353 -0.095218 Vib (Bot) 8 0.675983D+00 -0.170064 -0.391588 Vib (Bot) 9 0.507604D+00 -0.294475 -0.678053 Vib (Bot) 10 0.392298D+00 -0.406384 -0.935733 Vib (Bot) 11 0.329950D+00 -0.481552 -1.108815 Vib (V=0) 0.369182D+03 2.567240 5.911288 Vib (V=0) 1 0.302353D+01 0.480514 1.106425 Vib (V=0) 2 0.285507D+01 0.455617 1.049097 Vib (V=0) 3 0.218101D+01 0.338657 0.779788 Vib (V=0) 4 0.192165D+01 0.283674 0.653184 Vib (V=0) 5 0.162802D+01 0.211661 0.487367 Vib (V=0) 6 0.157510D+01 0.197307 0.454317 Vib (V=0) 7 0.153759D+01 0.186841 0.430218 Vib (V=0) 8 0.134080D+01 0.127366 0.293270 Vib (V=0) 9 0.121250D+01 0.083683 0.192688 Vib (V=0) 10 0.113553D+01 0.055198 0.127099 Vib (V=0) 11 0.109905D+01 0.041019 0.094451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.430345D+06 5.633817 12.972342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002988 0.000004992 -0.000006477 2 6 -0.000012205 -0.000005841 -0.000017125 3 6 0.000018887 0.000011275 0.000035457 4 6 -0.000022131 -0.000047966 0.000040146 5 6 0.000033665 0.000042892 -0.000041686 6 6 0.000015804 -0.000022910 0.000016062 7 6 -0.000013531 0.000005649 -0.000011924 8 6 0.000001337 0.000003846 -0.000000941 9 1 0.000000935 -0.000005135 -0.000005333 10 1 -0.000004635 -0.000001027 0.000003698 11 1 0.000004754 0.000001366 0.000004187 12 1 -0.000000160 0.000001746 -0.000005386 13 1 -0.000004866 0.000006916 -0.000001126 14 1 -0.000009855 -0.000011629 0.000003340 15 1 0.000008993 0.000004457 -0.000016779 16 1 -0.000012063 0.000004086 -0.000009216 17 1 0.000004778 0.000005712 -0.000001169 18 1 -0.000002660 -0.000005873 0.000007316 19 1 -0.000011060 0.000005314 0.000003055 20 1 0.000001026 0.000002130 0.000003902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047966 RMS 0.000015415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046211 RMS 0.000008989 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00178 0.00235 0.00349 0.00716 0.01757 Eigenvalues --- 0.01817 0.01910 0.02441 0.02677 0.02880 Eigenvalues --- 0.02919 0.03117 0.05223 0.05854 0.05921 Eigenvalues --- 0.05963 0.06045 0.11285 0.11656 0.11998 Eigenvalues --- 0.12494 0.12637 0.12836 0.13250 0.13530 Eigenvalues --- 0.14558 0.14634 0.14679 0.14997 0.15888 Eigenvalues --- 0.16451 0.17346 0.18716 0.22090 0.30913 Eigenvalues --- 0.31766 0.32019 0.32791 0.32995 0.33719 Eigenvalues --- 0.34050 0.34208 0.34617 0.34663 0.34852 Eigenvalues --- 0.34923 0.35098 0.35272 0.35430 0.35814 Eigenvalues --- 0.41220 0.59658 0.60765 0.62094 Angle between quadratic step and forces= 74.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00150114 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82951 -0.00000 0.00000 -0.00002 -0.00002 2.82949 R2 2.07976 -0.00001 0.00000 -0.00003 -0.00003 2.07974 R3 2.06645 -0.00001 0.00000 -0.00006 -0.00006 2.06640 R4 2.07268 -0.00000 0.00000 0.00001 0.00001 2.07269 R5 2.54284 0.00002 0.00000 0.00003 0.00003 2.54287 R6 2.06021 -0.00001 0.00000 -0.00001 -0.00001 2.06021 R7 2.77311 0.00001 0.00000 0.00002 0.00002 2.77313 R8 2.06357 -0.00001 0.00000 -0.00002 -0.00002 2.06355 R9 2.55833 0.00005 0.00000 0.00011 0.00011 2.55845 R10 2.06389 -0.00001 0.00000 -0.00003 -0.00003 2.06387 R11 2.76799 -0.00001 0.00000 -0.00006 -0.00006 2.76793 R12 2.06122 -0.00001 0.00000 -0.00004 -0.00004 2.06119 R13 2.54082 0.00002 0.00000 0.00006 0.00006 2.54088 R14 2.06341 -0.00000 0.00000 -0.00001 -0.00001 2.06340 R15 2.83524 -0.00000 0.00000 -0.00001 -0.00001 2.83523 R16 2.05715 -0.00000 0.00000 -0.00003 -0.00003 2.05712 R17 2.07716 -0.00001 0.00000 -0.00002 -0.00002 2.07715 R18 2.07020 -0.00001 0.00000 -0.00002 -0.00002 2.07018 R19 2.07670 -0.00001 0.00000 -0.00001 -0.00001 2.07668 A1 1.94009 -0.00000 0.00000 -0.00004 -0.00004 1.94005 A2 1.94918 0.00000 0.00000 0.00005 0.00005 1.94924 A3 1.93374 -0.00000 0.00000 -0.00005 -0.00006 1.93369 A4 1.86617 0.00000 0.00000 0.00011 0.00011 1.86628 A5 1.86947 0.00000 0.00000 -0.00007 -0.00007 1.86940 A6 1.90209 0.00000 0.00000 0.00000 0.00000 1.90209 A7 2.21465 0.00001 0.00000 0.00006 0.00006 2.21471 A8 2.02458 -0.00000 0.00000 -0.00006 -0.00006 2.02452 A9 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 A10 2.24672 -0.00001 0.00000 -0.00014 -0.00014 2.24657 A11 2.03905 -0.00001 0.00000 -0.00006 -0.00006 2.03899 A12 1.99217 0.00002 0.00000 0.00021 0.00021 1.99238 A13 2.29547 -0.00001 0.00000 -0.00009 -0.00009 2.29538 A14 1.97691 0.00002 0.00000 0.00020 0.00020 1.97711 A15 2.01041 -0.00001 0.00000 -0.00011 -0.00011 2.01030 A16 2.30466 0.00000 0.00000 0.00018 0.00018 2.30484 A17 2.00671 -0.00001 0.00000 -0.00019 -0.00019 2.00652 A18 1.97069 0.00001 0.00000 0.00002 0.00002 1.97071 A19 2.24400 0.00001 0.00000 0.00033 0.00033 2.24434 A20 1.99125 0.00000 0.00000 -0.00010 -0.00010 1.99115 A21 2.04553 -0.00002 0.00000 -0.00022 -0.00022 2.04531 A22 2.16870 0.00000 0.00000 -0.00007 -0.00007 2.16863 A23 2.08053 0.00000 0.00000 0.00011 0.00011 2.08065 A24 2.03360 -0.00000 0.00000 -0.00004 -0.00004 2.03356 A25 1.94025 0.00000 0.00000 0.00002 0.00002 1.94027 A26 1.94900 -0.00000 0.00000 0.00001 0.00001 1.94902 A27 1.94552 -0.00000 0.00000 -0.00001 -0.00001 1.94551 A28 1.88485 -0.00000 0.00000 -0.00001 -0.00001 1.88484 A29 1.85481 -0.00000 0.00000 -0.00002 -0.00002 1.85479 A30 1.88550 0.00000 0.00000 0.00000 0.00000 1.88550 D1 -1.75205 -0.00000 0.00000 -0.00171 -0.00171 -1.75376 D2 1.40252 -0.00000 0.00000 -0.00175 -0.00175 1.40077 D3 0.33057 -0.00000 0.00000 -0.00156 -0.00156 0.32902 D4 -2.79805 -0.00000 0.00000 -0.00160 -0.00160 -2.79964 D5 2.45454 0.00000 0.00000 -0.00156 -0.00156 2.45298 D6 -0.67408 -0.00000 0.00000 -0.00160 -0.00160 -0.67568 D7 -0.03552 -0.00000 0.00000 0.00006 0.00006 -0.03546 D8 -3.05986 -0.00001 0.00000 -0.00002 -0.00002 -3.05988 D9 3.09298 0.00000 0.00000 0.00010 0.00010 3.09308 D10 0.06864 -0.00000 0.00000 0.00001 0.00001 0.06865 D11 0.86604 -0.00000 0.00000 0.00099 0.00099 0.86703 D12 -2.30780 -0.00000 0.00000 0.00079 0.00079 -2.30701 D13 -2.39021 -0.00000 0.00000 0.00106 0.00106 -2.38914 D14 0.71914 -0.00000 0.00000 0.00086 0.00086 0.72000 D15 0.11462 -0.00001 0.00000 -0.00046 -0.00046 0.11416 D16 -3.08243 -0.00001 0.00000 -0.00031 -0.00031 -3.08274 D17 -2.99423 -0.00001 0.00000 -0.00026 -0.00026 -2.99449 D18 0.09191 -0.00000 0.00000 -0.00011 -0.00011 0.09180 D19 0.34173 -0.00001 0.00000 -0.00245 -0.00245 0.33928 D20 -2.87735 -0.00000 0.00000 -0.00215 -0.00215 -2.87950 D21 -2.74529 -0.00001 0.00000 -0.00259 -0.00259 -2.74787 D22 0.31881 -0.00001 0.00000 -0.00229 -0.00229 0.31652 D23 3.07036 0.00000 0.00000 0.00010 0.00010 3.07047 D24 -0.04195 0.00000 0.00000 0.00019 0.00019 -0.04177 D25 0.00831 -0.00000 0.00000 -0.00021 -0.00021 0.00810 D26 -3.10400 -0.00000 0.00000 -0.00012 -0.00012 -3.10413 D27 -2.07447 -0.00000 0.00000 0.00014 0.00014 -2.07432 D28 0.03188 0.00000 0.00000 0.00016 0.00016 0.03204 D29 2.14274 -0.00000 0.00000 0.00016 0.00016 2.14290 D30 1.03857 0.00000 0.00000 0.00006 0.00006 1.03863 D31 -3.13827 0.00000 0.00000 0.00008 0.00008 -3.13819 D32 -1.02741 0.00000 0.00000 0.00008 0.00008 -1.02733 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004146 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-7.036868D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4973 -DE/DX = 0.0 ! ! R2 R(1,18) 1.1005 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3456 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0902 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4675 -DE/DX = 0.0 ! ! R8 R(3,16) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3539 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0922 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0907 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3446 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0919 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5003 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0886 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0992 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.1568 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.683 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.7922 -DE/DX = 0.0 ! ! A4 A(18,1,19) 106.9301 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.1087 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.8935 -DE/DX = 0.0 ! ! A8 A(1,2,17) 115.9965 -DE/DX = 0.0 ! ! A9 A(3,2,17) 117.1062 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.7193 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.8256 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.155 -DE/DX = 0.0 ! ! A13 A(3,4,5) 131.5155 -DE/DX = 0.0 ! ! A14 A(3,4,15) 113.28 -DE/DX = 0.0 ! ! A15 A(5,4,15) 115.1816 -DE/DX = 0.0 ! ! A16 A(4,5,6) 132.0574 -DE/DX = 0.0 ! ! A17 A(4,5,14) 114.9652 -DE/DX = 0.0 ! ! A18 A(6,5,14) 112.9134 -DE/DX = 0.0 ! ! A19 A(5,6,7) 128.591 -DE/DX = 0.0 ! ! A20 A(5,6,13) 114.0845 -DE/DX = 0.0 ! ! A21 A(7,6,13) 117.1875 -DE/DX = 0.0 ! ! A22 A(6,7,8) 124.2532 -DE/DX = 0.0 ! ! A23 A(6,7,12) 119.2123 -DE/DX = 0.0 ! ! A24 A(8,7,12) 116.5146 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.1691 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.6704 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.4696 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.9933 -DE/DX = 0.0 ! ! A29 A(9,8,11) 106.2717 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.0314 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -100.483 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 80.258 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 18.8512 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -160.4078 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 140.5456 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) -38.7134 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -2.0316 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -175.3182 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 177.2203 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 3.9336 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 49.6773 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -132.182 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -136.8878 -DE/DX = 0.0 ! ! D14 D(16,3,4,15) 41.2529 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 6.5411 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) -176.6278 -DE/DX = 0.0 ! ! D17 D(15,4,5,6) -171.5715 -DE/DX = 0.0 ! ! D18 D(15,4,5,14) 5.2596 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 19.4396 -DE/DX = 0.0 ! ! D20 D(4,5,6,13) -164.9834 -DE/DX = 0.0 ! ! D21 D(14,5,6,7) -157.4416 -DE/DX = 0.0 ! ! D22 D(14,5,6,13) 18.1355 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 175.9247 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) -2.393 -DE/DX = 0.0 ! ! D25 D(13,6,7,8) 0.4643 -DE/DX = 0.0 ! ! D26 D(13,6,7,12) -177.8534 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -118.8499 -DE/DX = 0.0 ! ! D28 D(6,7,8,10) 1.8357 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 122.779 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 59.5091 -DE/DX = 0.0 ! ! D31 D(12,7,8,10) -179.8052 -DE/DX = 0.0 ! ! D32 D(12,7,8,11) -58.8619 -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 0.204709D+00 0.520318D+00 0.173559D+01 x -0.120534D+00 -0.306367D+00 -0.102193D+01 y 0.125137D+00 0.318067D+00 0.106096D+01 z -0.108249D+00 -0.275142D+00 -0.917776D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.875510D+02 0.129737D+02 0.144352D+02 aniso 0.423398D+02 0.627411D+01 0.698089D+01 xx 0.950252D+02 0.140813D+02 0.156675D+02 yx 0.184531D+01 0.273447D+00 0.304251D+00 yy 0.847968D+02 0.125656D+02 0.139811D+02 zx 0.605885D+00 0.897829D-01 0.998969D-01 zy -0.234716D+02 -0.347814D+01 -0.386995D+01 zz 0.828310D+02 0.122743D+02 0.136570D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.16467710 0.36136479 -0.36010951 6 -1.85695415 -1.56013134 -1.56433532 6 -1.23177598 -3.21198740 -3.39369546 6 1.19011094 -3.50599353 -4.71208592 6 3.58423512 -3.71452337 -3.83472882 6 4.60547514 -3.95757890 -1.27352170 6 3.41351568 -4.70229379 0.84317666 6 4.68455975 -5.04440589 3.35434752 1 4.53125661 -7.00901816 4.01115882 1 6.69399253 -4.55422227 3.26712445 1 3.79945008 -3.86990320 4.82056592 1 1.40573890 -5.14293683 0.76243393 1 6.63261490 -3.59727389 -1.13739299 1 5.04006875 -3.80512392 -5.29108809 1 0.99275400 -3.62479835 -6.76308522 1 -2.75375665 -4.37995214 -4.15378796 1 -3.80379344 -1.59721713 -0.89134177 1 0.52576643 -0.29900900 1.48721270 1 1.50028065 0.74715278 -1.52170664 1 -1.18341939 2.13624812 -0.03151189 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.204709D+00 0.520318D+00 0.173559D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.204709D+00 0.520318D+00 0.173559D+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 0.875510D+02 0.129737D+02 0.144352D+02 aniso 0.423398D+02 0.627411D+01 0.698089D+01 xx 0.968583D+02 0.143529D+02 0.159698D+02 yx -0.110165D+02 -0.163247D+01 -0.181637D+01 yy 0.637781D+02 0.945094D+01 0.105156D+02 zx 0.668028D+01 0.989915D+00 0.110143D+01 zy 0.102433D+01 0.151790D+00 0.168890D+00 zz 0.102017D+03 0.151173D+02 0.168203D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\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\\C8H122 E,4Z,6Z-octa-2,4,6-triene reactive conformer\\0,1\C,-0.00019 88736,-0.2814910334,0.0351837033\C,-0.0780218561,-0.1135992759,1.52101 50354\C,0.9535824623,0.0329875193,2.3724720063\C,2.3919705654,0.025800 4517,2.0818803332\C,3.1241917069,0.6912652216,1.1578590559\C,2.7743081 02,1.7441869945,0.2015867776\C,1.7198452794,2.5781600521,0.2215740344\ C,1.5001063749,3.6856243532,-0.7664883579\H,1.4774936676,4.6645059254, -0.2669968256\H,2.2884182067,3.7117684807,-1.5267523874\H,0.5347662464 ,3.5800441366,-1.2809224566\H,0.9783742141,2.4780802874,1.0122979525\H ,3.5164537491,1.8967172482,-0.5846808396\H,4.1849440001,0.4377614828,1 .1410824985\H,2.9650758751,-0.6147490924,2.7557301465\H,0.7131750991,0 .0644799825,3.4372067374\H,-1.0796886624,-0.1236211003,1.9512920672\H, -0.211008285,0.6661450708,-0.4832582137\H,0.9949263629,-0.6040651793,- 0.2833384255\H,-0.7405543001,-1.0117722226,-0.3134883725\\Version=ES64 L-G16RevC.01\State=1-A\HF=-312.0192782\RMSD=3.473e-09\RMSF=1.542e-05\Z eroPoint=0.1760126\Thermal=0.1855809\ETot=-311.8336973\HTot=-311.83275 31\GTot=-311.8777163\Dipole=-0.120534,0.1251373,-0.1082494\DipoleDeriv =-0.0113717,0.0146231,-0.0059354,0.1342737,0.1827463,0.017468,0.001268 1,-0.0145836,-0.0579475,0.0934599,-0.0152728,-0.0333704,-0.0836573,-0. 2199376,0.0478917,0.1403608,0.1599792,0.1889333,0.0282897,0.044983,-0. 0418479,-0.0120054,-0.1964737,0.0636585,-0.1733368,-0.0504934,0.100668 9,0.141036,0.027188,-0.0272454,-0.0723047,-0.106799,-0.1083368,0.04561 49,-0.0671422,-0.0821987,0.0835582,-0.2240357,0.1099865,-0.015698,0.12 14073,-0.1800428,0.0156128,-0.1107678,-0.0501007,-0.0010399,0.1821786, -0.2469772,0.0078076,-0.1479829,0.0217554,-0.17497,-0.160917,0.1204333 ,-0.0018639,-0.1600368,-0.0060722,-0.110029,0.0990502,-0.1391963,0.000 0254,-0.1239024,0.0172962,0.0970472,0.1009231,-0.0602205,0.0341714,0.0 516843,0.0604651,0.0010447,-0.0037818,0.1055397,0.0801302,-0.0039944,0 .0111028,0.0242557,-0.1927292,-0.015346,-0.0128305,-0.0334708,-0.01648 38,-0.0482644,-0.0258728,0.1261613,0.0287406,0.0343827,0.0006,0.073089 4,0.055677,-0.0520446,-0.0947413,-0.0021065,-0.0965927,-0.0248411,0.01 0149,0.0218037,-0.087769,0.0944972,-0.0300082,0.0019637,0.0285544,0.05 95713,0.0322818,0.0748709,0.0469168,0.07632,0.0606691,-0.0310615,-0.03 49644,-0.0014237,0.1010209,-0.0173702,0.0476102,0.0590614,0.1167034,0. 0776529,-0.056159,-0.1538473,0.0619764,0.00281,0.053035,0.0390237,0.05 46198,0.0265802,0.051434,0.0560584,-0.0656036,0.0462289,-0.0617282,0.0 633756,0.0216944,0.0983863,-0.0481401,0.1150779,-0.0243483,-0.0128487, -0.0453205,0.05696,0.0286259,0.1301236,0.0017941,0.0411267,0.0070202,- 0.1525971,-0.126307,-0.0271534,0.0817605,0.0071754,0.1162919,-0.031200 1,0.0551312,-0.0274278,-0.025281,0.1000768,0.0495396,0.0073954,0.03873 47,-0.0774737,0.0783053,-0.0717506,0.0081015,-0.0299003,-0.0483857,0.0 637015,0.0710152,0.0159695,0.0465256,-0.0202186,0.0280925,0.0090813,0. 0142878,-0.0263237,-0.1146801,-0.0477938,-0.1325411,-0.034164,-0.07838 55,-0.0521731,-0.0467035,0.004913\Polar=95.0252225,1.8453104,84.796762 3,0.6058849,-23.4716257,82.8310201\Quadrupole=1.067313,-1.0631835,-0.0 041295,-0.5705276,-0.4245163,-1.2908523\PG=C01 [X(C8H12)]\NImag=0\\0.5 8929814,0.00354460,0.53366059,-0.00418258,0.00639093,0.49336554,-0.093 35235,0.00019750,0.01562826,0.75149113,-0.00166498,-0.07500676,-0.0165 6968,0.04550260,0.15542334,0.01309138,-0.02548915,-0.22239151,0.100398 49,0.05778523,0.65137001,0.00746319,0.00479894,-0.01126323,-0.34378493 ,-0.04067238,-0.18298801,0.69979572,-0.00105290,0.00584577,-0.00376290 ,-0.03674320,-0.05416255,-0.03034969,0.03055769,0.13968448,-0.02477076 ,-0.00387283,-0.02305881,-0.20571856,-0.03605815,-0.27381559,0.1148140 6,0.02979576,0.69497985,0.00095308,-0.00281768,0.00641452,-0.03923574, 0.00223611,-0.01086618,-0.23322700,0.00262601,0.04105992,0.62926272,0. 00064910,-0.00639999,0.00161888,-0.00495314,0.00501015,-0.00003801,0.0 1179268,-0.07068805,0.00655579,0.01417002,0.36575539,-0.00095013,0.002 41897,-0.00215393,-0.01183542,-0.00149137,0.01769039,0.01530863,0.0120 7056,-0.10487593,-0.10694488,-0.28819703,0.51606364,-0.00078820,-0.000 23918,-0.00054958,0.00299370,-0.00050283,0.00451613,-0.02030716,-0.014 43659,0.02096989,-0.21953147,-0.10275616,0.15479583,0.64899947,-0.0014 9405,0.00027888,-0.00148603,0.00396290,-0.00030742,0.00000906,-0.00689 264,0.00847633,0.00046055,-0.08432782,-0.16766379,0.15105733,-0.009627 54,0.40188885,-0.00019488,-0.00103344,0.00385043,-0.00927909,0.0000626 3,-0.00713655,0.02562928,-0.00074456,0.00146825,0.12525126,0.15474069, -0.25004454,-0.14283754,-0.28255406,0.46734171,-0.00155644,-0.00006039 ,-0.00188199,0.00215998,0.00019735,0.00053837,-0.00288544,-0.00046024, -0.00010019,0.01908161,-0.00603096,0.00065266,-0.10994428,0.01901297,0 .00477541,0.63909343,0.00014421,-0.00168078,0.00200898,-0.00333190,-0. 00123868,-0.00143565,0.00403846,-0.00371571,-0.00424199,-0.00615368,-0 .01434329,0.02359623,0.04593491,-0.15110021,0.07913039,-0.25064401,0.4 6991941,-0.00070356,-0.00023852,-0.00166316,0.00158061,0.00058922,0.00 238458,-0.00601841,-0.00359726,-0.00176517,0.00548591,0.02045880,-0.02 037947,-0.02652391,0.08880243,-0.14668708,-0.14871264,-0.16452519,0.43 847680,-0.00040249,-0.00247181,0.00274838,-0.00268602,-0.00108823,-0.0 0271804,0.00487358,0.00042454,-0.00000242,-0.00486939,-0.00610102,0.00 884267,-0.00185663,0.02124117,-0.01927713,-0.34619113,0.20463650,0.038 45388,0.63567151,-0.00029115,-0.00091526,0.00137936,0.00015776,-0.0011 1631,0.00052552,-0.00177304,-0.00110864,0.00011958,0.00325713,0.002961 19,-0.00531547,0.02046763,-0.02165871,0.00954004,0.21766560,-0.2364416 4,0.00905263,-0.25162573,0.48441956,0.00002466,-0.00114371,0.00101110, -0.00008665,0.00058327,-0.00210552,0.00180087,0.00044792,0.00029421,-0 .00367627,0.00019522,0.00247918,-0.01836692,0.01641108,0.00088986,0.03 037648,0.01221226,-0.09143833,-0.16606016,-0.14120853,0.44782248,-0.00 013324,-0.00021827,0.00041007,0.00048493,-0.00060759,0.00010836,-0.000 70797,-0.00013308,0.00009764,-0.00113771,0.00095443,-0.00089058,0.0020 4658,0.00449854,0.00516397,-0.00376831,0.02428950,-0.01680336,-0.08575 294,0.01431947,-0.00047111,0.56542734,0.00023135,0.00031722,-0.0004235 0,-0.00013655,-0.00007708,0.00051216,-0.00042072,0.00035873,0.00020516 ,-0.00063576,-0.00024853,0.00026434,0.00539669,0.00760405,0.00108284,0 .00923716,-0.01770051,0.01819915,0.01882865,-0.15331815,0.07286921,-0. 00196415,0.51050441,-0.00012240,-0.00018603,0.00026339,-0.00017648,-0. 00039073,-0.00002599,-0.00034376,0.00047858,0.00011271,0.00023737,0.00 040052,-0.00096191,0.00551576,0.00312916,0.00458190,-0.00385692,0.0055 3445,0.00358763,-0.00462395,0.07584749,-0.14727974,-0.02809877,0.02213 823,0.53450784,0.00000790,0.00014908,-0.00014928,0.00001701,0.00000563 ,0.00007567,-0.00007351,-0.00001681,0.00000878,0.00003759,-0.00006681, 0.00002736,-0.00057495,-0.00031824,-0.00075925,0.00066443,0.00051097,- 0.00080645,-0.00173592,0.00741089,0.00153048,-0.04652688,0.00217048,0. 00532837,0.04700960,0.00002319,0.00007646,-0.00003136,-0.00001151,-0.0 0013644,0.00021449,-0.00015849,0.00007813,-0.00007053,0.00040391,0.000 01565,-0.00029769,0.00117587,0.00066077,0.00110294,-0.00254882,-0.0007 6689,0.00208760,0.00465923,-0.02319850,-0.00821382,0.00251676,-0.24623 074,-0.10766468,-0.00521341,0.27113606,-0.00004471,0.00003612,-0.00000 973,0.00006708,0.00006920,-0.00015405,0.00005289,-0.00007590,0.0000243 6,-0.00008177,0.00003391,0.00012769,-0.00130252,-0.00099136,-0.0005407 6,0.00039937,0.00144099,-0.00188347,-0.00159470,0.02237454,0.01304933, 0.00471172,-0.10366849,-0.10364541,-0.00148817,0.11443157,0.11079790,- 0.00001640,0.00008957,-0.00007558,0.00003329,-0.00008307,0.00009575,-0 .00013588,-0.00005889,-0.00007060,0.00003773,0.00008621,-0.00005178,0. 00010113,-0.00017397,-0.00010061,0.00083347,0.00045426,-0.00187321,0.0 0409694,-0.00086726,-0.00351310,-0.18908535,-0.00285516,0.13204622,0.0 0023594,0.00042036,-0.00136115,0.20188979,-0.00001069,0.00004325,-0.00 000490,0.00010617,-0.00008335,0.00013638,-0.00009458,-0.00014847,-0.00 007550,-0.00008743,0.00008670,-0.00007619,-0.00001554,0.00002126,-0.00 028753,-0.00193301,0.00094704,-0.00005127,-0.01998307,-0.00053987,0.01 852415,-0.00147787,-0.05004779,0.00138259,0.02235791,0.00205724,-0.019 24840,0.00140584,0.05138593,-0.00000012,-0.00000574,-0.00003971,-0.000 11435,0.00005973,-0.00013172,0.00004705,0.00014246,0.00008106,0.000148 35,-0.00007957,0.00009639,-0.00028042,-0.00018741,0.00026253,0.0008556 0,-0.00204669,0.00096255,0.01700446,0.00044863,-0.01700972,0.13049823, 0.00276194,-0.17445704,0.01054733,0.00071829,-0.01028961,-0.14522739,- 0.00604873,0.18856449,0.00007743,0.00028736,-0.00033763,0.00006471,0.0 0010867,0.00012643,-0.00018501,0.00004694,0.00010553,-0.00015842,-0.00 000956,0.00006244,0.00034882,0.00080102,-0.00004178,0.00108161,-0.0006 4759,-0.00116038,-0.00294208,0.00412709,-0.00199605,-0.24629073,-0.027 16113,-0.10085455,0.00024382,-0.00078937,0.00045350,-0.01944689,-0.003 01316,-0.01119857,0.26690679,0.00017370,-0.00014486,0.00000006,-0.0000 6023,0.00008488,0.00041653,-0.00002570,-0.00013324,-0.00024733,0.00064 524,-0.00017633,-0.00004233,-0.00109122,-0.00199067,-0.00073333,-0.000 54997,-0.00136820,0.00232948,0.02636303,0.00045808,0.01249267,-0.02453 829,-0.04697419,-0.01198398,-0.02735703,-0.00348475,-0.01391878,0.0004 7327,-0.00113622,0.00002044,0.02663682,0.05349584,-0.00005730,0.000235 84,-0.00025395,0.00019257,-0.00004573,-0.00013686,-0.00028947,0.000067 19,0.00021093,-0.00047511,0.00023708,-0.00009944,0.00079260,0.00085267 ,0.00068636,0.00077722,0.00084649,-0.00186410,-0.01965969,-0.00070300, -0.00890067,-0.10346820,-0.01288280,-0.10366849,-0.01466062,-0.0027397 9,-0.00801604,0.02044103,0.00284907,0.01248345,0.11576127,0.01169353,0 .10902223,-0.00018915,-0.00023089,-0.00016433,0.00003949,-0.00024792,0 .00000382,0.00045872,-0.00041287,0.00016944,-0.00003007,0.00032448,-0. 00021313,-0.00098962,-0.00391182,-0.00117101,-0.01483281,-0.00137262,0 .02081357,-0.18132185,-0.01051700,0.13901161,0.00628429,0.00147418,-0. 00452516,0.00023303,0.00002316,0.00016857,0.00104189,0.00180595,-0.000 99834,0.00032601,-0.00089677,0.00078388,0.18924035,0.00004168,-0.00027 474,-0.00030301,-0.00106939,-0.00050453,-0.00037814,0.00074794,-0.0003 9535,0.00091722,0.00091919,-0.00082027,0.00028595,-0.00309311,-0.00291 946,-0.00182219,0.01568546,0.00780705,-0.01606178,-0.01317083,-0.05408 637,0.02584782,-0.01564541,0.00017545,0.01706593,-0.00018955,0.0008336 9,-0.00116630,0.00147549,-0.00266477,0.00365622,0.00047937,0.00048633, 0.00007597,0.00774520,0.04955847,0.00011799,-0.00003633,-0.00053259,0. 00027671,0.00155008,0.00033047,0.00089233,0.00066232,-0.00023422,0.000 13456,-0.00057062,0.00047412,-0.00222594,-0.00293809,-0.00149513,0.001 37362,0.00192210,0.00288261,0.14200256,0.02329846,-0.19772334,0.013875 91,0.00121251,-0.01160324,-0.00005584,0.00067588,0.00034199,-0.0007248 4,0.00344858,-0.00105060,-0.00034450,-0.00072331,0.00054696,-0.1571206 0,-0.03219631,0.20390162,-0.00010894,0.00010967,-0.00022948,0.00046158 ,0.00004776,0.00029866,-0.00069302,0.00006112,-0.00027965,0.00158469,0 .00188888,-0.00073925,0.00530136,0.00236834,-0.00574589,-0.17628826,-0 .01898760,0.13314170,-0.01710034,-0.00274915,0.02270389,-0.00110284,-0 .00387636,-0.00088867,0.00052178,-0.00049242,-0.00001550,0.00036898,0. 00088455,-0.00120402,-0.00004584,0.00046140,-0.00032514,-0.00026864,0. 00667542,0.00230749,0.18623336,-0.00015215,0.00011646,-0.00022807,0.00 018272,0.00019549,0.00030950,-0.00001063,0.00020074,-0.00028809,0.0035 0967,-0.00069477,0.00211124,-0.01699586,-0.00476284,0.02001046,-0.0217 2753,-0.05208389,0.03421317,0.01681559,0.00471738,-0.01294665,-0.00170 913,-0.00220886,-0.00477057,0.00047734,-0.00062766,0.00035011,-0.00035 514,0.00002096,0.00052443,-0.00051498,0.00065155,-0.00022353,0.0065814 7,0.00232891,0.00398173,0.01437624,0.05352536,0.00001960,0.00005495,-0 .00026618,0.00029523,0.00022318,0.00003624,-0.00082624,-0.00008804,0.0 0018373,-0.00185177,0.00247157,-0.00143951,0.01541676,0.00312015,-0.01 204084,0.13185551,0.03435653,-0.18841396,0.00430481,0.00134220,0.00121 630,-0.00427992,-0.00236219,-0.00181042,0.00038620,-0.00059559,0.00036 731,0.00026532,-0.00054323,0.00055830,-0.00052390,0.00061741,-0.000111 36,0.00307907,0.00384250,0.00479299,-0.14848770,-0.04271286,0.19700499 ,0.00002577,-0.00004864,-0.00008369,0.00023604,0.00009044,0.00002532,0 .00229851,0.00030758,0.00398448,-0.01904657,0.00434742,0.00081054,-0.3 0938691,0.06490566,0.00497586,-0.00681514,0.00134107,0.00233455,0.0009 6128,0.00058197,-0.00205941,-0.00018376,0.00017736,0.00047625,-0.00006 218,0.00018539,-0.00013534,0.00002671,0.00000998,-0.00004232,-0.000046 02,0.00007468,-0.00006899,0.00000331,-0.00025834,-0.00005579,0.0011705 3,0.00012008,-0.00022910,0.33101477,-0.00000336,0.00011460,0.00001359, 0.00059845,-0.00005237,-0.00088992,0.00192204,0.00551038,0.00789073,-0 .01956552,0.00431936,0.00352167,0.06606914,-0.05812235,0.00582655,0.02 542069,-0.00723057,0.00269791,-0.00085016,-0.00039793,0.00389977,0.000 16519,-0.00103118,-0.00078762,0.00010454,-0.00023769,0.00027942,-0.000 03013,0.00003522,0.00005465,0.00003277,0.00004565,0.00003493,-0.000019 56,0.00029662,0.00000248,-0.00074526,-0.00008149,-0.00035436,-0.069702 28,0.06149953,-0.00004739,0.00017300,0.00007749,0.00079268,-0.00017599 ,-0.00174467,0.00288450,0.00740158,0.00435654,0.02295384,-0.00246031,0 .00093463,0.00399884,0.00955291,-0.05095422,-0.02025268,0.00601321,0.0 0281480,-0.00059518,0.00363532,-0.00257027,-0.00018360,0.00051736,0.00 086554,-0.00007804,0.00036605,-0.00023714,0.00003981,-0.00002147,-0.00 003229,-0.00005572,0.00005518,-0.00003330,-0.00011651,-0.00000214,-0.0 0002865,-0.00059749,-0.00078029,0.00040059,-0.00913503,-0.01916109,0.0 4819955,-0.00010812,0.00062747,-0.00000863,-0.00269940,0.00151198,0.00 412893,-0.02029669,0.01731559,-0.02168248,-0.12786242,0.08942299,-0.08 631882,0.00848364,-0.01292188,0.01326242,-0.00058947,-0.00017840,0.002 19737,-0.00036321,-0.00000412,0.00029725,0.00011083,-0.00016532,-0.000 10869,0.00002241,-0.00005167,0.00003598,0.00001880,0.00003409,-0.00004 079,0.00002073,-0.00003834,0.00003930,0.00003620,-0.00012714,-0.000059 19,0.00001485,-0.00044770,0.00050176,0.00119375,-0.00167034,0.00042987 ,0.14207213,-0.00015097,0.00026860,-0.00096002,0.00181323,0.00064986,0 .00064656,-0.00442303,0.00298443,0.00120273,0.08881568,-0.13186842,0.1 0185643,0.00822291,-0.01033227,0.01560481,-0.00208446,0.00775436,0.006 16788,0.00059920,0.00026840,-0.00027557,-0.00055211,-0.00057968,-0.000 54859,0.00010395,-0.00019473,0.00010420,0.00002480,0.00003643,-0.00001 733,-0.00005292,0.00013045,-0.00010175,0.00019465,0.00027616,0.0001263 6,0.00010800,-0.00109369,0.00075567,-0.00185520,-0.00402242,-0.0044233 1,-0.09041463,0.13588301,-0.00003359,0.00039602,-0.00088525,0.00274166 ,0.00097688,0.00180302,-0.00064528,-0.00302067,0.00597069,-0.07852040, 0.10455334,-0.15136608,-0.01243002,0.01601263,-0.01090079,0.00305832,0 .00510304,0.00309345,0.00089562,-0.00003986,-0.00030274,-0.00067718,-0 .00039906,-0.00041698,0.00005187,-0.00004958,0.00005012,0.00003372,-0. 00001727,0.00002878,-0.00011549,0.00018197,-0.00014234,0.00014901,0.00 027037,0.00021830,-0.00006287,0.00050006,-0.00049979,-0.00094821,-0.00 341434,-0.00255762,0.08762868,-0.12074487,0.15473168,-0.00290736,-0.00 128767,-0.00107850,0.00627708,-0.00176465,-0.02791634,-0.06895182,0.00 462936,0.06161531,-0.00780717,-0.00201507,0.03248192,-0.00413583,0.002 33910,-0.00030994,0.00042891,0.00046669,-0.00024486,-0.00015812,0.0000 5869,0.00022067,0.00015910,-0.00005835,-0.00009631,-0.00000940,-0.0000 9490,0.00007370,-0.00001165,0.00000218,0.00001270,0.00002492,-0.000080 32,0.00010292,-0.00001293,-0.00010927,-0.00005153,-0.00000425,-0.00006 755,0.00008990,-0.00120953,-0.00173738,-0.00041768,0.00076410,-0.00012 349,-0.00092913,0.07670408,-0.00013189,0.01180755,-0.00076242,-0.00322 368,0.00278542,-0.00643423,0.00943122,-0.03623728,-0.00358189,-0.00605 539,0.00179417,0.00347290,0.00092236,0.00234597,-0.00244593,0.00081681 ,-0.00055401,0.00084222,-0.00064189,-0.00001712,-0.00046268,-0.0000210 6,0.00008718,0.00010130,0.00002537,0.00004676,-0.00002423,0.00002235,0 .00000527,0.00000602,0.00002677,0.00004549,0.00000487,-0.00009361,0.00 001365,0.00002497,0.00006922,0.00006031,0.00005945,-0.00026481,-0.0002 9553,-0.00032323,-0.00068034,0.00042045,-0.00029081,-0.00041570,0.0249 6131,-0.00347300,-0.00064080,0.00101407,0.00568983,-0.00089719,-0.0215 1542,0.05598286,-0.00757698,-0.30745827,0.00219127,0.00137272,-0.00514 689,0.00066205,-0.00221622,0.00116857,-0.00039713,0.00001413,-0.000047 01,0.00022105,-0.00006418,-0.00001259,-0.00007155,0.00000085,0.0000181 7,0.00000654,0.00005656,-0.00001763,0.00000083,-0.00000172,-0.00000916 ,0.00000682,0.00000266,-0.00003405,0.00002510,-0.00000748,-0.00006475, -0.00000739,0.00002619,-0.00006020,0.00027862,0.00041334,-0.00009584,0 .00063313,0.00014654,0.00076357,-0.06142481,0.00922947,0.33110240,0.00 099350,-0.00044832,-0.00107483,-0.28431305,-0.00413001,0.09776013,-0.0 2313838,-0.00063752,0.01092702,0.00021831,-0.00119071,-0.00348482,-0.0 0046418,0.00051163,-0.00008601,0.00017734,-0.00016983,-0.00037347,-0.0 0016814,-0.00002166,0.00009757,0.00009926,0.00003766,-0.00001522,-0.00 001142,-0.00005702,0.00002021,0.00000109,-0.00000244,0.00001089,0.0000 1872,-0.00003561,0.00007945,-0.00008277,0.00000138,-0.00002540,0.00000 225,-0.00003772,0.00005880,-0.00007391,0.00009512,0.00037027,-0.000928 12,0.00003535,0.00009637,0.00095879,0.00045556,-0.00031289,0.30501885, 0.00105377,0.00284370,-0.00227344,-0.00425308,-0.03717743,-0.00068744, -0.00439866,0.00407719,0.00354027,-0.00011360,0.01289441,-0.00305018,0 .00129988,-0.00132021,0.00001252,0.00002441,0.00071743,0.00033204,0.00 013015,-0.00013625,0.00020752,-0.00009059,-0.00008201,-0.00003060,-0.0 0000018,-0.00001385,0.00000957,0.00001838,-0.00000091,-0.00000355,-0.0 0001203,0.00001915,-0.00001769,-0.00011640,0.00004786,-0.00000575,-0.0 0001396,-0.00004595,-0.00000135,-0.00004428,-0.00065488,-0.00077013,-0 .00208356,-0.00009126,0.00040346,0.00047555,-0.00769666,-0.00001517,0. 00541691,0.02518183,0.02918341,-0.00182405,-0.01010278,0.10242594,-0.0 0070380,-0.10034766,-0.02219590,-0.00103861,0.00803786,-0.00163555,-0. 00193116,-0.00132875,-0.00069692,0.00053766,-0.00031678,0.00006137,-0. 00013266,-0.00005630,0.00001300,-0.00005025,0.00004099,0.00004077,0.00 001457,0.00002766,0.00000824,0.00001275,0.00001150,-0.00001738,-0.0000 1147,0.00000577,0.00002569,-0.00005285,0.00001773,0.00004170,-0.000022 47,-0.00003008,-0.00001290,-0.00003435,0.00004035,-0.00006536,0.000070 78,0.00037297,-0.00042265,0.00022341,0.00008140,-0.00082760,0.00082111 ,0.00137743,-0.10480609,0.00368605,0.10695194,-0.05372833,0.04291963,- 0.02125288,-0.00024278,-0.00196789,0.00053121,-0.00108949,-0.00045598, -0.00076271,0.00135178,-0.00023855,-0.00103583,0.00002036,0.00050277,0 .00065414,-0.00051705,0.00089242,-0.00024636,0.00089190,-0.00021836,0. 00038417,0.00010876,-0.00031707,0.00021253,-0.00001607,0.00006934,0.00 001389,-0.00000959,-0.00000584,-0.00002195,-0.00001744,-0.00015341,-0. 00002655,-0.00000380,-0.00015519,-0.00037561,-0.00004910,-0.00007458,- 0.00007005,0.00003489,0.00000675,0.00016818,-0.00004505,-0.00027050,-0 .00020101,-0.00013203,0.00008072,-0.00010248,-0.00018687,0.00068077,-0 .00020715,0.05481695,0.04440238,-0.23486890,0.09661508,-0.00013047,0.0 0804261,0.00274620,-0.00427944,-0.00061964,-0.00112612,0.00210970,0.00 029560,-0.00150889,-0.00027335,-0.00139452,0.00216004,-0.00164165,0.00 144786,-0.00146269,0.00158603,0.00037559,0.00062654,0.00015706,-0.0005 3239,0.00017490,-0.00010150,-0.00002052,-0.00001948,0.00002590,0.00003 678,-0.00002276,-0.00027881,-0.00006679,-0.00005775,-0.00028342,-0.000 23921,-0.00060178,-0.00009396,-0.00015817,-0.00019159,0.00001875,0.000 14514,0.00017602,-0.00003093,-0.00040306,-0.00040328,0.00005553,-0.000 01092,0.00006514,0.00022038,-0.00021044,0.00068234,-0.04757721,0.25681 303,-0.02254219,0.10400910,-0.09746172,-0.01003867,0.02746207,-0.02037 570,0.00311826,-0.00051226,-0.00122928,0.00010743,0.00126918,0.0003321 8,-0.00055152,0.00038171,-0.00045613,0.00045191,0.00021557,-0.00030916 ,-0.00028254,-0.00011419,0.00055221,0.00015324,-0.00003476,-0.00014530 ,0.00000636,-0.00004311,0.00004829,0.00005841,0.00003990,-0.00003140,0 .00007457,-0.00007536,0.00026463,0.00003959,-0.00014346,-0.00060015,0. 00008328,-0.00009052,0.00003928,-0.00000618,-0.00013752,-0.00001080,-0 .00023263,0.00012322,0.00012123,-0.00020034,-0.00281940,-0.00033386,0. 00056108,-0.00087722,-0.00023492,0.02522008,-0.11139870,0.11035672,-0. 27430890,0.07270376,0.06866949,0.00070573,-0.00061986,0.00367928,-0.00 102615,-0.00108049,-0.00125698,0.00111224,0.00029432,-0.00108160,-0.00 041048,-0.00018442,0.00065042,-0.00017745,-0.00113647,-0.00024334,-0.0 0046186,-0.00002570,-0.00017861,-0.00004585,0.00000115,-0.00003518,0.0 0000389,-0.00001159,0.00000180,0.00002599,0.00001205,-0.00000660,-0.00 000910,0.00001504,0.00001820,0.00002088,0.00001860,0.00001955,0.000024 60,0.00004892,-0.00003079,-0.00009729,-0.00005398,-0.00008548,0.000038 11,-0.00013122,-0.00012189,0.00001203,0.00007155,0.00016618,0.00103273 ,0.00131470,-0.00040081,-0.00573945,0.00138713,0.00113951,0.29628560,0 .07164275,-0.07251676,-0.02553875,0.00247927,-0.00121402,0.00149640,-0 .00047538,0.00005899,-0.00054296,0.00029481,-0.00040046,-0.00041106,-0 .00053204,0.00048868,-0.00038755,-0.00016199,-0.00018294,0.00033290,0. 00074336,-0.00031804,0.00011039,0.00009295,-0.00007917,0.00015524,-0.0 0003791,0.00005128,-0.00001800,-0.00004435,-0.00003466,-0.00000386,-0. 00005792,-0.00001348,-0.00008425,0.00001080,-0.00002011,0.00001760,-0. 00002659,-0.00003580,0.00001604,0.00005277,0.00008870,0.00016576,0.000 00136,0.00001523,0.00009270,-0.00010733,0.00010449,0.00008457,-0.00025 579,0.00121045,-0.00001895,0.02666658,-0.00885880,-0.00836852,-0.07956 619,0.07337871,0.06683609,-0.02423786,-0.06967676,0.03367447,-0.009499 25,-0.01046871,0.00068033,0.00052438,0.00118550,-0.00018513,0.00004615 ,-0.00041655,-0.00071852,-0.00043215,0.00049040,-0.00021393,-0.0003018 5,0.00014547,-0.00003829,-0.00001501,-0.00009438,-0.00011794,0.0000263 0,0.00000314,0.00001801,0.00004072,-0.00003533,0.00003180,0.00002009,- 0.00001031,0.00000303,0.00004391,-0.00001826,0.00001659,0.00004108,-0. 00000477,0.00007277,0.00009386,-0.00003996,-0.00000944,0.00004626,0.00 013801,-0.00010289,0.00004657,0.00007723,-0.00005630,0.00074227,0.0003 7154,-0.00016684,-0.00116856,-0.00599841,-0.01418411,0.00398679,0.0043 7150,-0.07606760,0.02520450,0.07752706,-0.17121911,-0.11760474,-0.0515 3852,0.00134958,0.00364888,-0.00088937,0.00161274,-0.00048027,0.000892 28,-0.00073378,-0.00056856,0.00056421,0.00009464,-0.00029171,-0.000559 64,0.00004501,-0.00008690,-0.00029766,-0.00048510,0.00004694,-0.000039 37,0.00001449,0.00003588,-0.00007045,0.00001292,-0.00004800,0.00002513 ,-0.00000600,0.00000489,0.00001026,0.00002794,-0.00001629,0.00004263,0 .00004747,0.00002849,0.00003852,-0.00002277,-0.00001907,0.00002651,-0. 00004426,-0.00003672,-0.00007317,0.00011692,0.00014077,0.00002981,0.00 001106,-0.00039357,-0.00007505,0.00084601,0.00071183,-0.00051180,0.004 55241,0.00472786,0.00284035,-0.01698528,-0.02071916,-0.00947212,0.1807 6511,-0.11695459,-0.16356504,-0.05568282,-0.00108744,-0.00111482,0.000 90419,0.00033573,-0.00006623,-0.00058240,0.00076939,0.00017126,-0.0002 6541,0.00007403,-0.00019235,0.00073469,-0.00021743,-0.00018583,-0.0001 6872,-0.00009473,0.00005260,-0.00017687,-0.00003636,0.00006325,-0.0000 4557,-0.00001471,-0.00004427,0.00000131,-0.00002846,-0.00002004,0.0000 2284,-0.00000935,0.00007132,-0.00004135,-0.00005699,0.00010062,0.00014 912,-0.00006531,-0.00002404,-0.00001046,-0.00003960,0.00007122,0.00006 155,-0.00009913,-0.00010185,-0.00011073,-0.00016543,0.00033350,0.00000 757,0.00021263,0.00043784,-0.00022803,-0.02038440,-0.01977324,-0.00888 573,0.00694272,0.00827769,0.00479178,0.13091945,0.17550840,-0.05215052 ,-0.05500646,-0.07108593,-0.02651432,-0.02352963,-0.01326474,0.0033592 2,-0.00082389,-0.00446842,0.00025261,-0.00067715,0.00001475,-0.0001840 7,0.00047799,-0.00016717,0.00023964,0.00028965,0.00015932,0.00036568,- 0.00005328,0.00008163,0.00000229,-0.00003383,0.00004656,0.00000245,-0. 00000069,0.00001071,0.00000276,-0.00001309,0.00001823,0.00000929,-0.00 007657,0.00004658,0.00000715,0.00010019,-0.00012156,-0.00001186,-0.000 04582,0.00004212,-0.00004676,-0.00000723,0.00010469,-0.00017793,0.0000 6706,0.00013211,-0.00104381,0.00184026,-0.00102007,0.00036378,0.000709 66,0.00145007,0.01130251,0.00955999,0.00510238,0.00516445,0.00769780,0 .00245358,0.05905744,0.05952504,0.08046517\\-0.00000299,-0.00000499,0. 00000648,0.00001220,0.00000584,0.00001712,-0.00001889,-0.00001128,-0.0 0003546,0.00002213,0.00004797,-0.00004015,-0.00003366,-0.00004289,0.00 004169,-0.00001580,0.00002291,-0.00001606,0.00001353,-0.00000565,0.000 01192,-0.00000134,-0.00000385,0.00000094,-0.00000094,0.00000514,0.0000 0533,0.00000463,0.00000103,-0.00000370,-0.00000475,-0.00000137,-0.0000 0419,0.00000016,-0.00000175,0.00000539,0.00000487,-0.00000692,0.000001 13,0.00000986,0.00001163,-0.00000334,-0.00000899,-0.00000446,0.0000167 8,0.00001206,-0.00000409,0.00000922,-0.00000478,-0.00000571,0.00000117 ,0.00000266,0.00000587,-0.00000732,0.00001106,-0.00000531,-0.00000306, -0.00000103,-0.00000213,-0.00000390\\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 18 minutes 43.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 34.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 07:03:22 2021.