Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514867/Gau-26511.inp" -scrdir="/scratch/webmo-13362/514867/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26512. 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 4-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C5H12 neopentane 240º ------------------------ 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 2 B4 1 A3 3 D2 0 H 4 B5 3 A4 5 D3 0 H 4 B6 3 A5 6 D4 0 H 4 B7 3 A6 6 D5 0 H 3 B8 2 A7 4 D6 0 H 3 B9 2 A8 4 D7 0 H 1 B10 2 A9 10 D8 0 H 1 B11 2 A10 11 D9 0 H 1 B12 2 A11 11 D10 0 H 2 B13 1 A12 3 D11 0 H 5 B14 2 A13 14 D12 0 H 5 B15 2 A14 15 D13 0 H 5 B16 2 A15 15 D14 0 Variables: B1 1.53599 B2 1.54182 B3 1.53307 B4 1.53628 B5 1.09607 B6 1.09739 B7 1.09557 B8 1.10046 B9 1.0991 B10 1.09669 B11 1.09809 B12 1.09656 B13 1.10158 B14 1.09655 B15 1.09833 B16 1.09527 A1 110.54066 A2 115.01212 A3 110.51767 A4 110.93253 A5 111.11623 A6 112.05422 A7 108.83107 A8 108.40759 A9 111.40605 A10 110.89547 A11 111.34813 A12 107.77512 A13 110.95398 A14 110.7753 A15 112.13655 D1 -120. D2 -125.19231 D3 -173.84994 D4 119.60541 D5 -119.96612 D6 123.23764 D7 -121.95416 D8 -27.30724 D9 119.84744 D10 -120.42536 D11 117.20817 D12 61.97355 D13 119.38935 D14 -120.20865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 estimate D2E/DX2 ! ! R2 R(1,11) 1.0967 estimate D2E/DX2 ! ! R3 R(1,12) 1.0981 estimate D2E/DX2 ! ! R4 R(1,13) 1.0966 estimate D2E/DX2 ! ! R5 R(2,3) 1.5418 estimate D2E/DX2 ! ! R6 R(2,5) 1.5363 estimate D2E/DX2 ! ! R7 R(2,14) 1.1016 estimate D2E/DX2 ! ! R8 R(3,4) 1.5331 estimate D2E/DX2 ! ! R9 R(3,9) 1.1005 estimate D2E/DX2 ! ! R10 R(3,10) 1.0991 estimate D2E/DX2 ! ! R11 R(4,6) 1.0961 estimate D2E/DX2 ! ! R12 R(4,7) 1.0974 estimate D2E/DX2 ! ! R13 R(4,8) 1.0956 estimate D2E/DX2 ! ! R14 R(5,15) 1.0966 estimate D2E/DX2 ! ! R15 R(5,16) 1.0983 estimate D2E/DX2 ! ! R16 R(5,17) 1.0953 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.406 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.8955 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.3481 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.6206 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.8345 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.5558 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5407 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.5177 estimate D2E/DX2 ! ! A9 A(1,2,14) 107.7751 estimate D2E/DX2 ! ! A10 A(3,2,5) 112.4866 estimate D2E/DX2 ! ! A11 A(3,2,14) 107.4938 estimate D2E/DX2 ! ! A12 A(5,2,14) 107.8295 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.0121 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.8311 estimate D2E/DX2 ! ! A15 A(2,3,10) 108.4076 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.4904 estimate D2E/DX2 ! ! A17 A(4,3,10) 108.757 estimate D2E/DX2 ! ! A18 A(9,3,10) 105.9548 estimate D2E/DX2 ! ! A19 A(3,4,6) 110.9325 estimate D2E/DX2 ! ! A20 A(3,4,7) 111.1162 estimate D2E/DX2 ! ! A21 A(3,4,8) 112.0542 estimate D2E/DX2 ! ! A22 A(6,4,7) 107.5613 estimate D2E/DX2 ! ! A23 A(6,4,8) 107.3518 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.6145 estimate D2E/DX2 ! ! A25 A(2,5,15) 110.954 estimate D2E/DX2 ! ! A26 A(2,5,16) 110.7753 estimate D2E/DX2 ! ! A27 A(2,5,17) 112.1365 estimate D2E/DX2 ! ! A28 A(15,5,16) 107.5562 estimate D2E/DX2 ! ! A29 A(15,5,17) 107.4867 estimate D2E/DX2 ! ! A30 A(16,5,17) 107.7355 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -57.2673 estimate D2E/DX2 ! ! D2 D(11,1,2,5) 177.5404 estimate D2E/DX2 ! ! D3 D(11,1,2,14) 59.9409 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 62.5802 estimate D2E/DX2 ! ! D5 D(12,1,2,5) -62.6121 estimate D2E/DX2 ! ! D6 D(12,1,2,14) 179.7884 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -177.6926 estimate D2E/DX2 ! ! D8 D(13,1,2,5) 57.1151 estimate D2E/DX2 ! ! D9 D(13,1,2,14) -60.4844 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -120.0 estimate D2E/DX2 ! ! D11 D(1,2,3,9) 3.2376 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 118.0458 estimate D2E/DX2 ! ! D13 D(5,2,3,4) 4.0691 estimate D2E/DX2 ! ! D14 D(5,2,3,9) 127.3068 estimate D2E/DX2 ! ! D15 D(5,2,3,10) -117.885 estimate D2E/DX2 ! ! D16 D(14,2,3,4) 122.6185 estimate D2E/DX2 ! ! D17 D(14,2,3,9) -114.1439 estimate D2E/DX2 ! ! D18 D(14,2,3,10) 0.6643 estimate D2E/DX2 ! ! D19 D(1,2,5,15) -55.5925 estimate D2E/DX2 ! ! D20 D(1,2,5,16) 63.7968 estimate D2E/DX2 ! ! D21 D(1,2,5,17) -175.8012 estimate D2E/DX2 ! ! D22 D(3,2,5,15) -179.6744 estimate D2E/DX2 ! ! D23 D(3,2,5,16) -60.285 estimate D2E/DX2 ! ! D24 D(3,2,5,17) 60.117 estimate D2E/DX2 ! ! D25 D(14,2,5,15) 61.9735 estimate D2E/DX2 ! ! D26 D(14,2,5,16) -178.6371 estimate D2E/DX2 ! ! D27 D(14,2,5,17) -58.2351 estimate D2E/DX2 ! ! D28 D(2,3,4,6) -176.1313 estimate D2E/DX2 ! ! D29 D(2,3,4,7) -56.5259 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 63.9026 estimate D2E/DX2 ! ! D31 D(9,3,4,6) 60.983 estimate D2E/DX2 ! ! D32 D(9,3,4,7) -179.4116 estimate D2E/DX2 ! ! D33 D(9,3,4,8) -58.9831 estimate D2E/DX2 ! ! D34 D(10,3,4,6) -54.3662 estimate D2E/DX2 ! ! D35 D(10,3,4,7) 65.2392 estimate D2E/DX2 ! ! D36 D(10,3,4,8) -174.3323 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= 92 maximum allowed number of steps= 102. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535992 3 6 0 1.443792 0.000000 2.076971 4 6 0 1.807046 -1.203164 2.954889 5 6 0 -0.829230 -1.175843 2.074453 6 1 0 2.821369 -1.101952 3.357719 7 1 0 1.120220 -1.293230 3.806015 8 1 0 1.769422 -2.145503 2.397355 9 1 0 2.141283 0.058824 1.227822 10 1 0 1.596751 0.920399 2.657904 11 1 0 0.552095 0.858896 -0.400263 12 1 0 0.472421 -0.910623 -0.391650 13 1 0 -1.020495 0.041119 -0.399186 14 1 0 -0.479624 0.932920 1.872283 15 1 0 -1.848229 -1.154814 1.669951 16 1 0 -0.378132 -2.134913 1.786325 17 1 0 -0.908318 -1.159099 3.166737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535992 0.000000 3 C 2.529495 1.541815 0.000000 4 C 3.666658 2.593508 1.533067 0.000000 5 C 2.524596 1.536284 2.559148 2.779543 0.000000 6 H 4.522024 3.534560 2.179985 1.096069 3.870284 7 H 4.172899 2.842595 2.183285 1.097387 2.610065 8 H 3.671696 2.911355 2.193596 1.095565 2.792400 9 H 2.469029 2.164145 1.100458 2.164968 3.326430 10 H 3.234378 2.157646 1.099097 2.154517 3.258838 11 H 1.096687 2.188971 2.769389 4.133284 3.488903 12 H 1.098092 2.183625 2.804797 3.614709 2.801125 13 H 1.096563 2.188153 3.493673 4.559939 2.763416 14 H 2.146118 1.101577 2.147502 3.311155 2.147086 15 H 2.745593 2.183459 3.512359 3.874847 1.096551 16 H 2.809234 2.182546 2.821655 2.647395 1.098327 17 H 3.492389 2.197245 2.839634 2.723971 1.095272 6 7 8 9 10 6 H 0.000000 7 H 1.769594 0.000000 8 H 1.765755 1.769790 0.000000 9 H 2.519202 3.085077 2.522924 0.000000 10 H 2.465631 2.538778 3.081795 1.756121 0.000000 11 H 4.808010 4.758907 4.281935 2.411700 3.232255 12 H 4.428536 4.264554 3.314467 2.519448 3.730487 13 H 5.493711 4.903760 4.515041 3.555884 4.119333 14 H 4.152563 3.354783 3.848454 2.836993 2.220065 15 H 4.965532 3.659730 3.820731 4.193400 4.141310 16 H 3.711212 2.651912 2.232815 3.387014 3.740955 17 H 3.735010 2.131111 2.955543 3.813502 3.295238 11 12 13 14 15 11 H 0.000000 12 H 1.771333 0.000000 13 H 1.772512 1.770499 0.000000 14 H 2.496876 3.070901 2.499484 0.000000 15 H 3.755313 3.113719 2.529175 2.504526 0.000000 16 H 3.822223 2.639300 3.150271 3.070715 1.770684 17 H 4.350702 3.824958 3.764162 2.497186 1.767434 16 17 16 H 0.000000 17 H 1.771679 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.703988 -0.678740 0.343476 2 6 0 -0.573453 -0.006270 -0.449584 3 6 0 0.734121 -0.812396 -0.316905 4 6 0 1.907538 -0.046460 0.304971 5 6 0 -0.407768 1.457857 -0.014785 6 1 0 2.817817 -0.657001 0.304704 7 1 0 2.123724 0.870529 -0.257746 8 1 0 1.707224 0.241006 1.342999 9 1 0 0.533858 -1.719503 0.273062 10 1 0 1.029746 -1.161191 -1.316386 11 1 0 -1.863895 -1.712522 0.014161 12 1 0 -1.468814 -0.704073 1.415789 13 1 0 -2.650777 -0.138326 0.225175 14 1 0 -0.859441 -0.011905 -1.513375 15 1 0 -1.352545 2.005616 -0.113693 16 1 0 -0.097813 1.519183 1.037113 17 1 0 0.342217 1.984239 -0.614839 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8110713 3.6344914 2.7825690 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.7244929750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.37D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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) = -197.760946608 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18162 -10.17320 -10.16869 -10.16784 -10.16684 Alpha occ. eigenvalues -- -0.80301 -0.72291 -0.67699 -0.62489 -0.53995 Alpha occ. eigenvalues -- -0.46624 -0.44313 -0.42314 -0.39506 -0.38453 Alpha occ. eigenvalues -- -0.36396 -0.36183 -0.35210 -0.31457 -0.31021 Alpha occ. eigenvalues -- -0.30117 Alpha virt. eigenvalues -- 0.08378 0.11974 0.13014 0.14317 0.14997 Alpha virt. eigenvalues -- 0.15834 0.17116 0.17722 0.19512 0.20476 Alpha virt. eigenvalues -- 0.20593 0.21492 0.23882 0.26845 0.28295 Alpha virt. eigenvalues -- 0.32151 0.50404 0.52102 0.53660 0.55356 Alpha virt. eigenvalues -- 0.56759 0.58927 0.61002 0.65829 0.67713 Alpha virt. eigenvalues -- 0.71309 0.73288 0.77033 0.79908 0.85850 Alpha virt. eigenvalues -- 0.87381 0.87986 0.88715 0.89356 0.90704 Alpha virt. eigenvalues -- 0.91259 0.92941 0.95043 0.96557 0.97299 Alpha virt. eigenvalues -- 0.98811 0.99437 1.02024 1.06156 1.27512 Alpha virt. eigenvalues -- 1.37838 1.43429 1.44901 1.57326 1.64128 Alpha virt. eigenvalues -- 1.77002 1.78582 1.80822 1.88000 1.90678 Alpha virt. eigenvalues -- 1.95583 1.97993 2.02111 2.05555 2.10605 Alpha virt. eigenvalues -- 2.12792 2.22848 2.26023 2.27633 2.29727 Alpha virt. eigenvalues -- 2.34130 2.35287 2.46107 2.50004 2.52647 Alpha virt. eigenvalues -- 2.59840 2.73265 2.75715 4.12997 4.23862 Alpha virt. eigenvalues -- 4.31189 4.40492 4.64446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104587 0.387169 -0.044213 0.001713 -0.055451 -0.000122 2 C 0.387169 4.834882 0.368508 -0.043091 0.396371 0.004655 3 C -0.044213 0.368508 5.015414 0.379147 -0.053372 -0.028268 4 C 0.001713 -0.043091 0.379147 5.060838 -0.015681 0.370103 5 C -0.055451 0.396371 -0.053372 -0.015681 5.098340 0.000704 6 H -0.000122 0.004655 -0.028268 0.370103 0.000704 0.584176 7 H 0.000062 -0.007467 -0.033389 0.378708 0.000945 -0.031177 8 H 0.000499 -0.003003 -0.035408 0.381111 -0.000865 -0.032065 9 H -0.011032 -0.048031 0.380180 -0.037563 0.003456 -0.002195 10 H 0.004017 -0.032463 0.371238 -0.038395 0.003386 -0.003714 11 H 0.370042 -0.029330 -0.004851 0.000026 0.005152 0.000000 12 H 0.372868 -0.036293 -0.005699 0.000547 -0.004953 -0.000037 13 H 0.368553 -0.031012 0.005414 -0.000163 -0.003791 0.000003 14 H -0.047128 0.385173 -0.046885 0.003641 -0.046816 -0.000158 15 H -0.004321 -0.030749 0.005607 0.000591 0.368337 -0.000017 16 H -0.005172 -0.033435 -0.007835 0.001951 0.373913 0.000012 17 H 0.005227 -0.028613 -0.003453 -0.002037 0.372285 0.000001 7 8 9 10 11 12 1 C 0.000062 0.000499 -0.011032 0.004017 0.370042 0.372868 2 C -0.007467 -0.003003 -0.048031 -0.032463 -0.029330 -0.036293 3 C -0.033389 -0.035408 0.380180 0.371238 -0.004851 -0.005699 4 C 0.378708 0.381111 -0.037563 -0.038395 0.000026 0.000547 5 C 0.000945 -0.000865 0.003456 0.003386 0.005152 -0.004953 6 H -0.031177 -0.032065 -0.002195 -0.003714 0.000000 -0.000037 7 H 0.578644 -0.034110 0.005105 -0.004048 -0.000004 0.000011 8 H -0.034110 0.577921 -0.004879 0.005260 0.000014 0.000230 9 H 0.005105 -0.004879 0.606924 -0.037540 0.003184 0.003196 10 H -0.004048 0.005260 -0.037540 0.612378 0.000531 -0.000022 11 H -0.000004 0.000014 0.003184 0.000531 0.581865 -0.032224 12 H 0.000011 0.000230 0.003196 -0.000022 -0.032224 0.585641 13 H 0.000008 -0.000038 0.000425 -0.000273 -0.030900 -0.032291 14 H 0.000465 -0.000083 0.004828 -0.011762 -0.003343 0.005846 15 H 0.000029 -0.000042 -0.000140 -0.000167 -0.000022 -0.000230 16 H -0.000285 0.001497 0.000423 -0.000051 -0.000035 0.004999 17 H 0.002759 0.000155 -0.000128 0.000420 -0.000188 -0.000035 13 14 15 16 17 1 C 0.368553 -0.047128 -0.004321 -0.005172 0.005227 2 C -0.031012 0.385173 -0.030749 -0.033435 -0.028613 3 C 0.005414 -0.046885 0.005607 -0.007835 -0.003453 4 C -0.000163 0.003641 0.000591 0.001951 -0.002037 5 C -0.003791 -0.046816 0.368337 0.373913 0.372285 6 H 0.000003 -0.000158 -0.000017 0.000012 0.000001 7 H 0.000008 0.000465 0.000029 -0.000285 0.002759 8 H -0.000038 -0.000083 -0.000042 0.001497 0.000155 9 H 0.000425 0.004828 -0.000140 0.000423 -0.000128 10 H -0.000273 -0.011762 -0.000167 -0.000051 0.000420 11 H -0.030900 -0.003343 -0.000022 -0.000035 -0.000188 12 H -0.032291 0.005846 -0.000230 0.004999 -0.000035 13 H 0.586606 -0.003294 0.004192 -0.000212 -0.000049 14 H -0.003294 0.638318 -0.003054 0.005803 -0.003666 15 H 0.004192 -0.003054 0.586951 -0.031959 -0.030907 16 H -0.000212 0.005803 -0.031959 0.582892 -0.033105 17 H -0.000049 -0.003666 -0.030907 -0.033105 0.579829 Mulliken charges: 1 1 C -0.447299 2 C -0.053272 3 C -0.262136 4 C -0.441447 5 C -0.441960 6 H 0.138099 7 H 0.143742 8 H 0.143805 9 H 0.133787 10 H 0.131205 11 H 0.140083 12 H 0.138446 13 H 0.136824 14 H 0.122117 15 H 0.135904 16 H 0.140599 17 H 0.141504 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031946 2 C 0.068845 3 C 0.002856 4 C -0.015801 5 C -0.023953 Electronic spatial extent (au): = 538.5064 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0311 Y= -0.0190 Z= -0.0952 Tot= 0.1019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3782 YY= -35.1372 ZZ= -34.4521 XY= -0.0694 XZ= 0.0150 YZ= -0.0791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3890 YY= -0.1480 ZZ= 0.5371 XY= -0.0694 XZ= 0.0150 YZ= -0.0791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5066 YYY= -1.2580 ZZZ= 0.0730 XYY= 0.1741 XXY= 0.6201 XXZ= -1.2393 XZZ= 0.5320 YZZ= 0.0640 YYZ= -0.6776 XYZ= -0.4110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7667 YYYY= -229.4686 ZZZZ= -92.3434 XXXY= -6.3382 XXXZ= 0.5253 YYYX= 1.6341 YYYZ= -1.3086 ZZZX= 0.1716 ZZZY= 1.1681 XXYY= -106.4991 XXZZ= -88.0466 YYZZ= -54.0740 XXYZ= -0.3846 YYXZ= 0.0578 ZZXY= 0.4874 N-N= 1.937244929750D+02 E-N=-8.436441377763D+02 KE= 1.957650715013D+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 -0.002912932 0.000259222 -0.000517097 2 6 -0.006985182 -0.000539166 -0.003232077 3 6 0.007448870 0.002128098 0.004119741 4 6 0.004950060 0.000667710 0.002718166 5 6 -0.005074893 -0.000330606 -0.002822190 6 1 0.000357543 0.000342776 -0.000380697 7 1 0.003440085 -0.000415155 -0.000581026 8 1 0.000546009 0.000201640 0.000352421 9 1 0.000854863 -0.000420753 0.002852159 10 1 0.002373111 -0.001420435 -0.000013741 11 1 0.000055814 0.000018719 0.000268314 12 1 0.000249224 -0.000086281 0.000276346 13 1 -0.000170939 0.000123065 -0.000629979 14 1 -0.001354524 -0.002146492 -0.001675475 15 1 -0.000035816 0.000503418 -0.000273413 16 1 -0.002672364 0.001058205 0.000365439 17 1 -0.001068931 0.000056034 -0.000826893 ------------------------------------------------------------------- Cartesian Forces: Max 0.007448870 RMS 0.002265935 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021884031 RMS 0.004198360 Search for a saddle point. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00286 0.00290 0.00329 0.03234 Eigenvalues --- 0.03396 0.04659 0.04714 0.04870 0.05341 Eigenvalues --- 0.05371 0.05398 0.05467 0.05489 0.05490 Eigenvalues --- 0.08702 0.12478 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16683 0.17056 0.21938 0.28359 Eigenvalues --- 0.28851 0.28877 0.29142 0.33508 0.33631 Eigenvalues --- 0.33782 0.33868 0.33894 0.33973 0.34051 Eigenvalues --- 0.34065 0.34066 0.34121 0.34177 0.34210 Eigenvectors required to have negative eigenvalues: D11 D17 D10 D16 D14 1 0.33333 0.33333 0.33333 0.33333 0.33333 D18 D12 D13 D15 D6 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=2.501325357D-03 Lambda=-7.91042714D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13085345 RMS(Int)= 0.00452002 Iteration 2 RMS(Cart)= 0.00593290 RMS(Int)= 0.00052484 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00052466 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90260 0.00060 0.00000 0.00203 0.00203 2.90463 R2 2.07244 -0.00006 0.00000 -0.00016 -0.00016 2.07228 R3 2.07509 0.00008 0.00000 0.00023 0.00023 2.07532 R4 2.07220 0.00039 0.00000 0.00113 0.00113 2.07333 R5 2.91361 0.02188 0.00000 0.07507 0.07507 2.98868 R6 2.90316 0.00255 0.00000 0.00860 0.00860 2.91175 R7 2.08168 -0.00174 0.00000 -0.00507 -0.00507 2.07661 R8 2.89708 0.00278 0.00000 0.00929 0.00929 2.90637 R9 2.07956 -0.00168 0.00000 -0.00488 -0.00488 2.07468 R10 2.07699 -0.00087 0.00000 -0.00251 -0.00251 2.07449 R11 2.07127 0.00022 0.00000 0.00064 0.00064 2.07191 R12 2.07376 -0.00257 0.00000 -0.00740 -0.00740 2.06636 R13 2.07032 -0.00037 0.00000 -0.00106 -0.00106 2.06926 R14 2.07218 0.00014 0.00000 0.00041 0.00041 2.07259 R15 2.07554 -0.00212 0.00000 -0.00611 -0.00611 2.06943 R16 2.06976 -0.00075 0.00000 -0.00213 -0.00213 2.06763 A1 1.94440 -0.00050 0.00000 -0.00374 -0.00374 1.94066 A2 1.93549 -0.00054 0.00000 -0.00359 -0.00360 1.93189 A3 1.94339 0.00097 0.00000 0.00690 0.00691 1.95030 A4 1.87833 0.00028 0.00000 -0.00045 -0.00047 1.87786 A5 1.88207 -0.00017 0.00000 -0.00038 -0.00038 1.88169 A6 1.87720 -0.00003 0.00000 0.00128 0.00128 1.87849 A7 1.92930 -0.00333 0.00000 -0.00210 -0.00275 1.92655 A8 1.92890 -0.00564 0.00000 -0.02146 -0.02328 1.90562 A9 1.88103 0.00212 0.00000 -0.02584 -0.02684 1.85419 A10 1.96326 0.01192 0.00000 0.09039 0.09066 2.05392 A11 1.87612 -0.00215 0.00000 -0.00929 -0.00871 1.86741 A12 1.88198 -0.00316 0.00000 -0.03722 -0.03809 1.84389 A13 2.00734 0.01924 0.00000 0.09392 0.09351 2.10085 A14 1.89946 -0.00478 0.00000 -0.01492 -0.01383 1.88563 A15 1.89207 -0.00378 0.00000 0.00531 0.00482 1.89689 A16 1.91097 -0.00754 0.00000 -0.04515 -0.04557 1.86540 A17 1.89817 -0.00660 0.00000 -0.02529 -0.02745 1.87071 A18 1.84926 0.00229 0.00000 -0.02238 -0.02355 1.82571 A19 1.93614 -0.00162 0.00000 -0.01423 -0.01420 1.92194 A20 1.93934 0.00293 0.00000 0.02061 0.02054 1.95989 A21 1.95572 0.00031 0.00000 0.00331 0.00318 1.95890 A22 1.87730 -0.00103 0.00000 -0.00890 -0.00881 1.86849 A23 1.87364 -0.00001 0.00000 -0.00585 -0.00589 1.86775 A24 1.87823 -0.00070 0.00000 0.00423 0.00403 1.88226 A25 1.93651 -0.00168 0.00000 -0.01483 -0.01480 1.92171 A26 1.93339 0.00256 0.00000 0.01856 0.01848 1.95188 A27 1.95715 0.00071 0.00000 0.00575 0.00562 1.96277 A28 1.87721 -0.00083 0.00000 -0.00790 -0.00781 1.86940 A29 1.87600 -0.00021 0.00000 -0.00730 -0.00732 1.86868 A30 1.88034 -0.00066 0.00000 0.00497 0.00474 1.88508 D1 -0.99950 0.00417 0.00000 0.04408 0.04366 -0.95585 D2 3.09867 -0.00472 0.00000 -0.05542 -0.05497 3.04369 D3 1.04617 0.00098 0.00000 0.01661 0.01657 1.06273 D4 1.09223 0.00382 0.00000 0.03861 0.03820 1.13043 D5 -1.09279 -0.00506 0.00000 -0.06090 -0.06043 -1.15322 D6 3.13790 0.00064 0.00000 0.01114 0.01111 -3.13418 D7 -3.10132 0.00406 0.00000 0.04240 0.04198 -3.05934 D8 0.99685 -0.00483 0.00000 -0.05711 -0.05665 0.94020 D9 -1.05565 0.00088 0.00000 0.01493 0.01489 -1.04076 D10 -2.09440 0.00098 0.00000 -0.10174 -0.10198 -2.19638 D11 0.05651 0.00107 0.00000 -0.10571 -0.10597 -0.04946 D12 2.06029 -0.00073 0.00000 -0.13711 -0.13824 1.92205 D13 0.07102 -0.00017 0.00000 -0.06517 -0.06458 0.00644 D14 2.22192 -0.00008 0.00000 -0.06914 -0.06857 2.15335 D15 -2.05748 -0.00188 0.00000 -0.10054 -0.10084 -2.15832 D16 2.14010 0.00152 0.00000 -0.06412 -0.06357 2.07653 D17 -1.99219 0.00161 0.00000 -0.06810 -0.06755 -2.05974 D18 0.01160 -0.00020 0.00000 -0.09950 -0.09982 -0.08822 D19 -0.97027 0.00064 0.00000 0.02951 0.02930 -0.94097 D20 1.11346 0.00018 0.00000 0.02208 0.02176 1.13522 D21 -3.06831 0.00160 0.00000 0.04520 0.04501 -3.02330 D22 -3.13591 0.00052 0.00000 -0.01775 -0.01805 3.12922 D23 -1.05217 0.00005 0.00000 -0.02518 -0.02560 -1.07777 D24 1.04924 0.00147 0.00000 -0.00206 -0.00234 1.04690 D25 1.08164 -0.00181 0.00000 -0.03556 -0.03496 1.04669 D26 -3.11781 -0.00228 0.00000 -0.04299 -0.04250 3.12288 D27 -1.01639 -0.00086 0.00000 -0.01987 -0.01924 -1.03564 D28 -3.07407 -0.00099 0.00000 -0.04135 -0.04149 -3.11556 D29 -0.98656 -0.00142 0.00000 -0.04838 -0.04864 -1.03520 D30 1.11531 -0.00006 0.00000 -0.02635 -0.02648 1.08883 D31 1.06435 -0.00268 0.00000 -0.05417 -0.05334 1.01101 D32 -3.13132 -0.00312 0.00000 -0.06120 -0.06049 3.09138 D33 -1.02945 -0.00176 0.00000 -0.03916 -0.03833 -1.06778 D34 -0.94887 0.00233 0.00000 0.01101 0.01044 -0.93843 D35 1.13864 0.00189 0.00000 0.00398 0.00329 1.14193 D36 -3.04267 0.00325 0.00000 0.02602 0.02544 -3.01723 Item Value Threshold Converged? Maximum Force 0.021884 0.000450 NO RMS Force 0.004198 0.000300 NO Maximum Displacement 0.428692 0.001800 NO RMS Displacement 0.129576 0.001200 NO Predicted change in Energy=-3.968052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022764 0.020228 0.007194 2 6 0 -0.022129 -0.055840 1.542374 3 6 0 1.460337 -0.054573 2.093344 4 6 0 1.939628 -1.169331 3.038326 5 6 0 -0.952293 -1.198571 1.993074 6 1 0 2.979473 -0.990088 3.336159 7 1 0 1.347074 -1.218464 3.956013 8 1 0 1.907495 -2.156177 2.564897 9 1 0 2.142675 -0.050487 1.233271 10 1 0 1.646715 0.901758 2.599108 11 1 0 0.550758 0.885155 -0.347080 12 1 0 0.432830 -0.880203 -0.426083 13 1 0 -1.040007 0.104410 -0.395164 14 1 0 -0.497030 0.869864 1.896079 15 1 0 -1.947578 -1.071479 1.550178 16 1 0 -0.579760 -2.177296 1.672837 17 1 0 -1.085051 -1.225888 3.078790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537063 0.000000 3 C 2.560704 1.581543 0.000000 4 C 3.801814 2.706700 1.537984 0.000000 5 C 2.508629 1.540834 2.671998 3.075160 0.000000 6 H 4.595234 3.619406 2.174293 1.096408 4.160063 7 H 4.359356 3.008665 2.199320 1.093473 3.023345 8 H 3.873562 3.029921 2.199784 1.095003 3.069589 9 H 2.489456 2.186767 1.097874 2.133369 3.387363 10 H 3.206598 2.195159 1.097771 2.137316 3.396101 11 H 1.096602 2.187169 2.768771 4.196528 3.475256 12 H 1.098213 2.182059 2.843405 3.788953 2.805752 13 H 1.097161 2.194495 3.531242 4.721175 2.721973 14 H 2.124781 1.098893 2.173656 3.376440 2.120165 15 H 2.697690 2.176909 3.597640 4.163475 1.096769 16 H 2.813134 2.197396 2.974017 3.037741 1.095096 17 H 3.480799 2.204403 2.970200 3.025478 1.094143 6 7 8 9 10 6 H 0.000000 7 H 1.760994 0.000000 8 H 1.761744 1.768779 0.000000 9 H 2.450555 3.067650 2.502492 0.000000 10 H 2.428697 2.535019 3.069225 1.737312 0.000000 11 H 4.793897 4.855507 4.423805 2.430460 3.143473 12 H 4.544440 4.489212 3.570533 2.522986 3.714927 13 H 5.592577 5.136234 4.749735 3.578444 4.101207 14 H 4.197538 3.464847 3.922497 2.873047 2.256304 15 H 5.241391 4.082202 4.131321 4.227650 4.232358 16 H 4.104174 3.137665 2.642472 3.482555 3.910977 17 H 4.079485 2.585500 3.175666 3.899452 3.495643 11 12 13 14 15 11 H 0.000000 12 H 1.771056 0.000000 13 H 1.772684 1.771911 0.000000 14 H 2.475855 3.052836 2.475992 0.000000 15 H 3.697254 3.099763 2.447602 2.447968 0.000000 16 H 3.838847 2.667068 3.113621 3.056447 1.763180 17 H 4.343842 3.835048 3.720226 2.477247 1.761945 16 17 16 H 0.000000 17 H 1.771215 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.648315 -0.841976 0.309912 2 6 0 -0.573986 -0.018379 -0.418146 3 6 0 0.838612 -0.717504 -0.287504 4 6 0 2.044113 0.062267 0.263968 5 6 0 -0.685850 1.455906 0.015606 6 1 0 2.938652 -0.571655 0.256660 7 1 0 2.273950 0.948216 -0.334324 8 1 0 1.889745 0.386680 1.298355 9 1 0 0.719948 -1.608552 0.342797 10 1 0 1.128761 -1.110484 -1.270602 11 1 0 -1.663637 -1.878350 -0.048179 12 1 0 -1.452233 -0.866898 1.390191 13 1 0 -2.651139 -0.421540 0.163836 14 1 0 -0.843386 -0.035183 -1.483372 15 1 0 -1.709797 1.817519 -0.138241 16 1 0 -0.454230 1.586615 1.077916 17 1 0 -0.024083 2.111744 -0.558059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7695146 3.3608748 2.5754165 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.4972978857 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.98D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998806 -0.006609 -0.002034 -0.048353 Ang= -5.60 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) = -197.761571854 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0107 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 0.002404620 -0.000049489 -0.000812773 2 6 -0.000552865 0.001411519 0.001100762 3 6 -0.000465574 0.000087891 -0.001634728 4 6 -0.004639775 -0.000822354 -0.001539274 5 6 0.004782873 -0.000481119 0.001867562 6 1 -0.000110592 0.000888250 -0.000784691 7 1 -0.001650489 -0.000389801 0.001238746 8 1 -0.001138179 -0.000834075 -0.000301316 9 1 -0.000566472 -0.000082356 -0.001065977 10 1 -0.002022021 0.000657619 -0.000448557 11 1 0.000088843 -0.000085642 -0.000424923 12 1 0.000014707 0.000014342 -0.000359694 13 1 0.000175790 0.000150102 0.000658094 14 1 0.001009506 0.000481602 0.001178426 15 1 0.000603942 0.000856039 -0.000239839 16 1 0.000860511 -0.001416815 0.000083362 17 1 0.001205173 -0.000385712 0.001484818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782873 RMS 0.001323123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012923836 RMS 0.002689328 Search for a saddle point. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01890 0.00286 0.00290 0.00330 0.03225 Eigenvalues --- 0.03554 0.04681 0.04826 0.05136 0.05353 Eigenvalues --- 0.05393 0.05413 0.05469 0.05489 0.05513 Eigenvalues --- 0.08772 0.12449 0.15966 0.15994 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16984 0.17868 0.24523 0.28827 Eigenvalues --- 0.28875 0.29114 0.31647 0.33514 0.33639 Eigenvalues --- 0.33782 0.33893 0.33898 0.34050 0.34054 Eigenvalues --- 0.34066 0.34096 0.34122 0.34188 0.34354 Eigenvectors required to have negative eigenvalues: D12 D11 D18 D10 D17 1 -0.35339 -0.34378 -0.33354 -0.33145 -0.32392 D15 D16 D14 D13 D29 1 -0.31200 -0.31159 -0.30239 -0.29006 -0.08392 RFO step: Lambda0=2.996281190D-04 Lambda=-2.23412411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05189131 RMS(Int)= 0.00071631 Iteration 2 RMS(Cart)= 0.00110047 RMS(Int)= 0.00008475 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00008475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90463 0.00094 0.00000 0.00194 0.00194 2.90657 R2 2.07228 0.00012 0.00000 0.00020 0.00020 2.07248 R3 2.07532 0.00014 0.00000 0.00024 0.00024 2.07556 R4 2.07333 -0.00039 0.00000 -0.00068 -0.00068 2.07266 R5 2.98868 -0.01151 0.00000 -0.02340 -0.02340 2.96529 R6 2.91175 -0.00250 0.00000 -0.00507 -0.00507 2.90668 R7 2.07661 0.00035 0.00000 0.00058 0.00058 2.07719 R8 2.90637 -0.00236 0.00000 -0.00472 -0.00472 2.90165 R9 2.07468 0.00048 0.00000 0.00081 0.00081 2.07550 R10 2.07449 0.00002 0.00000 0.00002 0.00002 2.07451 R11 2.07191 -0.00017 0.00000 -0.00030 -0.00030 2.07161 R12 2.06636 0.00195 0.00000 0.00336 0.00336 2.06972 R13 2.06926 0.00092 0.00000 0.00158 0.00158 2.07084 R14 2.07259 -0.00035 0.00000 -0.00061 -0.00061 2.07198 R15 2.06943 0.00154 0.00000 0.00265 0.00265 2.07208 R16 2.06763 0.00134 0.00000 0.00230 0.00230 2.06993 A1 1.94066 0.00064 0.00000 0.00241 0.00241 1.94307 A2 1.93189 0.00055 0.00000 0.00229 0.00229 1.93418 A3 1.95030 -0.00099 0.00000 -0.00398 -0.00398 1.94632 A4 1.87786 -0.00045 0.00000 -0.00085 -0.00086 1.87700 A5 1.88169 0.00007 0.00000 -0.00035 -0.00035 1.88134 A6 1.87849 0.00018 0.00000 0.00046 0.00047 1.87895 A7 1.92655 0.00176 0.00000 0.00047 0.00047 1.92702 A8 1.90562 0.00494 0.00000 0.01470 0.01440 1.92001 A9 1.85419 -0.00127 0.00000 0.01221 0.01201 1.86619 A10 2.05392 -0.00858 0.00000 -0.03794 -0.03788 2.01604 A11 1.86741 0.00158 0.00000 0.00164 0.00170 1.86911 A12 1.84389 0.00200 0.00000 0.01397 0.01371 1.85761 A13 2.10085 -0.01292 0.00000 -0.03707 -0.03711 2.06375 A14 1.88563 0.00318 0.00000 0.00446 0.00456 1.89019 A15 1.89689 0.00241 0.00000 -0.00073 -0.00070 1.89619 A16 1.86540 0.00474 0.00000 0.01497 0.01483 1.88023 A17 1.87071 0.00520 0.00000 0.01562 0.01535 1.88607 A18 1.82571 -0.00134 0.00000 0.00873 0.00853 1.83425 A19 1.92194 -0.00135 0.00000 -0.00422 -0.00422 1.91772 A20 1.95989 -0.00009 0.00000 -0.00049 -0.00049 1.95939 A21 1.95890 -0.00022 0.00000 -0.00123 -0.00123 1.95766 A22 1.86849 0.00097 0.00000 0.00439 0.00439 1.87288 A23 1.86775 0.00104 0.00000 0.00460 0.00460 1.87235 A24 1.88226 -0.00022 0.00000 -0.00249 -0.00249 1.87977 A25 1.92171 -0.00108 0.00000 -0.00301 -0.00301 1.91870 A26 1.95188 0.00021 0.00000 0.00055 0.00055 1.95242 A27 1.96277 -0.00068 0.00000 -0.00306 -0.00306 1.95971 A28 1.86940 0.00073 0.00000 0.00385 0.00385 1.87325 A29 1.86868 0.00116 0.00000 0.00512 0.00512 1.87380 A30 1.88508 -0.00022 0.00000 -0.00291 -0.00292 1.88216 D1 -0.95585 -0.00275 0.00000 -0.00947 -0.00954 -0.96538 D2 3.04369 0.00329 0.00000 0.02869 0.02877 3.07246 D3 1.06273 -0.00070 0.00000 -0.00056 -0.00059 1.06215 D4 1.13043 -0.00254 0.00000 -0.00745 -0.00752 1.12291 D5 -1.15322 0.00351 0.00000 0.03070 0.03079 -1.12243 D6 -3.13418 -0.00049 0.00000 0.00145 0.00143 -3.13275 D7 -3.05934 -0.00260 0.00000 -0.00796 -0.00803 -3.06737 D8 0.94020 0.00344 0.00000 0.03019 0.03028 0.97048 D9 -1.04076 -0.00055 0.00000 0.00094 0.00092 -1.03984 D10 -2.19638 -0.00066 0.00000 0.05623 0.05616 -2.14022 D11 -0.04946 -0.00112 0.00000 0.05261 0.05255 0.00309 D12 1.92205 0.00013 0.00000 0.06468 0.06450 1.98655 D13 0.00644 0.00069 0.00000 0.04535 0.04543 0.05187 D14 2.15335 0.00023 0.00000 0.04173 0.04182 2.19517 D15 -2.15832 0.00148 0.00000 0.05380 0.05377 -2.10455 D16 2.07653 -0.00095 0.00000 0.04063 0.04072 2.11725 D17 -2.05974 -0.00140 0.00000 0.03701 0.03712 -2.02262 D18 -0.08822 -0.00016 0.00000 0.04909 0.04906 -0.03916 D19 -0.94097 -0.00082 0.00000 -0.03577 -0.03585 -0.97682 D20 1.13522 -0.00049 0.00000 -0.03258 -0.03266 1.10256 D21 -3.02330 -0.00111 0.00000 -0.03820 -0.03828 -3.06157 D22 3.12922 -0.00072 0.00000 -0.01852 -0.01854 3.11069 D23 -1.07777 -0.00039 0.00000 -0.01533 -0.01535 -1.09312 D24 1.04690 -0.00101 0.00000 -0.02095 -0.02097 1.02593 D25 1.04669 0.00100 0.00000 -0.00786 -0.00776 1.03893 D26 3.12288 0.00134 0.00000 -0.00467 -0.00457 3.11831 D27 -1.03564 0.00071 0.00000 -0.01029 -0.01019 -1.04583 D28 -3.11556 0.00020 0.00000 -0.01544 -0.01544 -3.13100 D29 -1.03520 0.00045 0.00000 -0.01308 -0.01307 -1.04827 D30 1.08883 -0.00007 0.00000 -0.01760 -0.01759 1.07123 D31 1.01101 0.00125 0.00000 -0.00724 -0.00713 1.00388 D32 3.09138 0.00150 0.00000 -0.00488 -0.00477 3.08660 D33 -1.06778 0.00099 0.00000 -0.00940 -0.00929 -1.07707 D34 -0.93843 -0.00172 0.00000 -0.03100 -0.03112 -0.96955 D35 1.14193 -0.00146 0.00000 -0.02864 -0.02876 1.11318 D36 -3.01723 -0.00198 0.00000 -0.03316 -0.03327 -3.05050 Item Value Threshold Converged? Maximum Force 0.012924 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.152220 0.001800 NO RMS Displacement 0.052073 0.001200 NO Predicted change in Energy=-9.903080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007585 0.007343 -0.000009 2 6 0 -0.017668 -0.034154 1.537489 3 6 0 1.449184 -0.026192 2.094761 4 6 0 1.887476 -1.183561 3.003668 5 6 0 -0.905996 -1.190532 2.026952 6 1 0 2.926352 -1.035558 3.320842 7 1 0 1.276827 -1.253448 3.910196 8 1 0 1.837884 -2.151882 2.493023 9 1 0 2.141511 0.010761 1.242945 10 1 0 1.613299 0.913808 2.637526 11 1 0 0.563201 0.866702 -0.372132 12 1 0 0.453967 -0.900164 -0.412018 13 1 0 -1.023548 0.078102 -0.407181 14 1 0 -0.498227 0.893389 1.879493 15 1 0 -1.914552 -1.089998 1.608742 16 1 0 -0.517251 -2.165986 1.711249 17 1 0 -1.004500 -1.205612 3.117771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538091 0.000000 3 C 2.551737 1.569162 0.000000 4 C 3.745876 2.664656 1.535485 0.000000 5 C 2.520043 1.538151 2.628147 2.959309 0.000000 6 H 4.552327 3.584747 2.168898 1.096251 4.047846 7 H 4.304534 2.965153 2.198105 1.095249 2.883623 8 H 3.779314 2.973363 2.197330 1.095839 2.944536 9 H 2.482652 2.179639 1.098305 2.142682 3.368244 10 H 3.225761 2.183751 1.097783 2.146669 3.338846 11 H 1.096709 2.189887 2.769077 4.165731 3.485162 12 H 1.098340 2.184718 2.835176 3.715128 2.807559 13 H 1.096803 2.192290 3.519232 4.658299 2.747408 14 H 2.135026 1.099200 2.164343 3.356944 2.128555 15 H 2.725575 2.172108 3.561266 4.050925 1.096446 16 H 2.812742 2.196470 2.931325 2.901417 1.096496 17 H 3.490796 2.200782 2.908289 2.894310 1.095361 6 7 8 9 10 6 H 0.000000 7 H 1.765148 0.000000 8 H 1.765283 1.769279 0.000000 9 H 2.455283 3.075733 2.516328 0.000000 10 H 2.447664 2.535725 3.077300 1.743376 0.000000 11 H 4.779240 4.831421 4.352675 2.414989 3.187941 12 H 4.479426 4.414005 3.452722 2.533079 3.732863 13 H 5.544376 5.069960 4.644545 3.570020 4.113588 14 H 4.186415 3.447243 3.886838 2.855248 2.243563 15 H 5.135037 3.938059 3.998791 4.218664 4.185614 16 H 3.965735 2.981076 2.481538 3.467932 3.857767 17 H 3.939766 2.415508 3.060210 3.859005 3.402271 11 12 13 14 15 11 H 0.000000 12 H 1.770689 0.000000 13 H 1.772256 1.772027 0.000000 14 H 2.489409 3.061785 2.483854 0.000000 15 H 3.727170 3.119197 2.494452 2.452164 0.000000 16 H 3.834717 2.655905 3.127301 3.064057 1.766553 17 H 4.351046 3.831428 3.751476 2.489067 1.765993 16 17 16 H 0.000000 17 H 1.771450 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.668494 -0.786536 0.327430 2 6 0 -0.576930 -0.012605 -0.431018 3 6 0 0.802138 -0.751359 -0.309835 4 6 0 1.989445 0.019253 0.285290 5 6 0 -0.578699 1.462610 0.004466 6 1 0 2.880639 -0.619053 0.295514 7 1 0 2.236365 0.914311 -0.295632 8 1 0 1.802357 0.333563 1.318282 9 1 0 0.655959 -1.657901 0.292732 10 1 0 1.095044 -1.113091 -1.304060 11 1 0 -1.733186 -1.825711 -0.017104 12 1 0 -1.455204 -0.807543 1.404656 13 1 0 -2.655065 -0.326686 0.192555 14 1 0 -0.856904 -0.023398 -1.493910 15 1 0 -1.574513 1.895822 -0.146787 16 1 0 -0.331506 1.575099 1.066795 17 1 0 0.131255 2.066412 -0.571039 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7458722 3.4679417 2.6547135 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6197017106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.76D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999840 0.001544 0.001072 0.017799 Ang= 2.05 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) = -197.762812681 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0106 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 0.000039660 -0.000154980 0.000101628 2 6 0.000254230 0.000272984 -0.000227007 3 6 0.000117381 0.000355736 -0.000385429 4 6 -0.000974908 -0.000024046 -0.000441958 5 6 0.001032220 0.000165880 0.000263100 6 1 0.000057478 -0.000045416 -0.000068193 7 1 -0.000379950 -0.000011146 0.000153937 8 1 -0.000418769 -0.000042521 -0.000060057 9 1 0.000114779 -0.000102972 0.000102583 10 1 -0.000270238 -0.000099406 0.000158440 11 1 -0.000037877 -0.000004651 0.000085238 12 1 -0.000009398 0.000016305 0.000050053 13 1 -0.000066775 -0.000000398 0.000009652 14 1 -0.000086792 -0.000125029 -0.000009054 15 1 -0.000076844 -0.000004032 0.000031076 16 1 0.000236469 -0.000143812 0.000020629 17 1 0.000469333 -0.000052495 0.000215360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032220 RMS 0.000270005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003799505 RMS 0.000699027 Search for a saddle point. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02008 0.00284 0.00306 0.00759 0.03224 Eigenvalues --- 0.03521 0.04685 0.04824 0.05133 0.05351 Eigenvalues --- 0.05392 0.05402 0.05468 0.05489 0.05499 Eigenvalues --- 0.08817 0.12466 0.15969 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16051 0.17040 0.17681 0.23911 0.28822 Eigenvalues --- 0.28881 0.29113 0.31006 0.33513 0.33638 Eigenvalues --- 0.33782 0.33892 0.33896 0.34040 0.34052 Eigenvalues --- 0.34066 0.34084 0.34122 0.34186 0.34276 Eigenvectors required to have negative eigenvalues: D12 D11 D18 D10 D17 1 -0.31843 -0.30408 -0.29489 -0.28603 -0.28054 D15 D16 D14 D13 D29 1 -0.26994 -0.26249 -0.25559 -0.23754 -0.17194 RFO step: Lambda0=1.419803867D-05 Lambda=-2.66190299D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02757019 RMS(Int)= 0.00025920 Iteration 2 RMS(Cart)= 0.00038837 RMS(Int)= 0.00001889 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90657 -0.00025 0.00000 -0.00194 -0.00194 2.90463 R2 2.07248 -0.00005 0.00000 -0.00030 -0.00030 2.07218 R3 2.07556 -0.00004 0.00000 -0.00024 -0.00024 2.07532 R4 2.07266 0.00006 0.00000 0.00047 0.00047 2.07313 R5 2.96529 -0.00183 0.00000 -0.00352 -0.00352 2.96176 R6 2.90668 -0.00077 0.00000 -0.00285 -0.00285 2.90383 R7 2.07719 -0.00007 0.00000 -0.00053 -0.00053 2.07666 R8 2.90165 -0.00064 0.00000 -0.00220 -0.00220 2.89944 R9 2.07550 -0.00001 0.00000 -0.00030 -0.00030 2.07519 R10 2.07451 -0.00005 0.00000 -0.00025 -0.00025 2.07426 R11 2.07161 0.00003 0.00000 0.00022 0.00022 2.07183 R12 2.06972 0.00034 0.00000 0.00066 0.00066 2.07038 R13 2.07084 0.00009 0.00000 -0.00004 -0.00004 2.07080 R14 2.07198 0.00006 0.00000 0.00045 0.00045 2.07243 R15 2.07208 0.00021 0.00000 0.00022 0.00022 2.07230 R16 2.06993 0.00017 0.00000 0.00017 0.00017 2.07011 A1 1.94307 -0.00009 0.00000 -0.00172 -0.00172 1.94135 A2 1.93418 -0.00003 0.00000 -0.00089 -0.00089 1.93329 A3 1.94632 -0.00003 0.00000 0.00096 0.00096 1.94728 A4 1.87700 0.00007 0.00000 0.00089 0.00089 1.87789 A5 1.88134 0.00005 0.00000 0.00044 0.00045 1.88179 A6 1.87895 0.00004 0.00000 0.00041 0.00041 1.87936 A7 1.92702 0.00113 0.00000 0.00851 0.00846 1.93548 A8 1.92001 0.00086 0.00000 0.00103 0.00106 1.92107 A9 1.86619 -0.00052 0.00000 0.00140 0.00135 1.86754 A10 2.01604 -0.00243 0.00000 -0.01744 -0.01742 1.99862 A11 1.86911 0.00050 0.00000 0.00702 0.00698 1.87608 A12 1.85761 0.00053 0.00000 0.00062 0.00064 1.85825 A13 2.06375 -0.00380 0.00000 -0.01962 -0.01963 2.04412 A14 1.89019 0.00125 0.00000 0.00834 0.00831 1.89850 A15 1.89619 0.00108 0.00000 0.00613 0.00606 1.90225 A16 1.88023 0.00108 0.00000 0.00229 0.00232 1.88255 A17 1.88607 0.00114 0.00000 0.00126 0.00126 1.88733 A18 1.83425 -0.00044 0.00000 0.00409 0.00404 1.83828 A19 1.91772 0.00016 0.00000 0.00443 0.00443 1.92215 A20 1.95939 -0.00022 0.00000 -0.00266 -0.00267 1.95672 A21 1.95766 -0.00025 0.00000 -0.00298 -0.00298 1.95468 A22 1.87288 0.00014 0.00000 0.00175 0.00175 1.87462 A23 1.87235 0.00016 0.00000 0.00177 0.00177 1.87412 A24 1.87977 0.00003 0.00000 -0.00202 -0.00203 1.87773 A25 1.91870 0.00023 0.00000 0.00489 0.00489 1.92359 A26 1.95242 -0.00015 0.00000 -0.00248 -0.00249 1.94994 A27 1.95971 -0.00038 0.00000 -0.00374 -0.00375 1.95596 A28 1.87325 0.00008 0.00000 0.00126 0.00126 1.87452 A29 1.87380 0.00020 0.00000 0.00234 0.00235 1.87614 A30 1.88216 0.00005 0.00000 -0.00198 -0.00200 1.88017 D1 -0.96538 -0.00087 0.00000 -0.02025 -0.02026 -0.98564 D2 3.07246 0.00080 0.00000 -0.00466 -0.00465 3.06781 D3 1.06215 0.00002 0.00000 -0.00668 -0.00668 1.05547 D4 1.12291 -0.00086 0.00000 -0.02086 -0.02086 1.10205 D5 -1.12243 0.00081 0.00000 -0.00527 -0.00526 -1.12769 D6 -3.13275 0.00003 0.00000 -0.00729 -0.00729 -3.14003 D7 -3.06737 -0.00085 0.00000 -0.02030 -0.02030 -3.08767 D8 0.97048 0.00082 0.00000 -0.00471 -0.00470 0.96578 D9 -1.03984 0.00004 0.00000 -0.00673 -0.00673 -1.04657 D10 -2.14022 -0.00005 0.00000 0.03056 0.03060 -2.10962 D11 0.00309 -0.00033 0.00000 0.02626 0.02626 0.02935 D12 1.98655 0.00035 0.00000 0.03845 0.03850 2.02505 D13 0.05187 0.00014 0.00000 0.02530 0.02531 0.07717 D14 2.19517 -0.00013 0.00000 0.02100 0.02097 2.21615 D15 -2.10455 0.00054 0.00000 0.03319 0.03321 -2.07134 D16 2.11725 -0.00030 0.00000 0.02048 0.02046 2.13771 D17 -2.02262 -0.00058 0.00000 0.01618 0.01612 -2.00650 D18 -0.03916 0.00010 0.00000 0.02837 0.02836 -0.01080 D19 -0.97682 0.00002 0.00000 -0.01796 -0.01794 -0.99476 D20 1.10256 0.00017 0.00000 -0.01472 -0.01471 1.08785 D21 -3.06157 -0.00015 0.00000 -0.02179 -0.02177 -3.08334 D22 3.11069 -0.00032 0.00000 -0.01660 -0.01660 3.09408 D23 -1.09312 -0.00017 0.00000 -0.01336 -0.01337 -1.10649 D24 1.02593 -0.00049 0.00000 -0.02043 -0.02043 1.00550 D25 1.03893 0.00012 0.00000 -0.01546 -0.01548 1.02345 D26 3.11831 0.00027 0.00000 -0.01222 -0.01224 3.10606 D27 -1.04583 -0.00004 0.00000 -0.01929 -0.01930 -1.06513 D28 -3.13100 0.00001 0.00000 -0.02038 -0.02039 3.13180 D29 -1.04827 0.00016 0.00000 -0.01692 -0.01693 -1.06520 D30 1.07123 -0.00013 0.00000 -0.02366 -0.02366 1.04758 D31 1.00388 0.00018 0.00000 -0.01924 -0.01925 0.98462 D32 3.08660 0.00033 0.00000 -0.01578 -0.01580 3.07081 D33 -1.07707 0.00003 0.00000 -0.02252 -0.02252 -1.09960 D34 -0.96955 -0.00039 0.00000 -0.02572 -0.02570 -0.99525 D35 1.11318 -0.00024 0.00000 -0.02226 -0.02224 1.09093 D36 -3.05050 -0.00054 0.00000 -0.02899 -0.02897 -3.07948 Item Value Threshold Converged? Maximum Force 0.003800 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.086620 0.001800 NO RMS Displacement 0.027586 0.001200 NO Predicted change in Energy=-1.280561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005030 -0.000811 -0.004583 2 6 0 -0.012739 -0.022572 1.532306 3 6 0 1.448529 -0.010584 2.098853 4 6 0 1.863456 -1.189814 2.988453 5 6 0 -0.883421 -1.182989 2.038875 6 1 0 2.904376 -1.070819 3.311480 7 1 0 1.246501 -1.262692 3.890888 8 1 0 1.792047 -2.147326 2.460351 9 1 0 2.153150 0.041406 1.258182 10 1 0 1.604272 0.916387 2.665694 11 1 0 0.549809 0.864387 -0.386689 12 1 0 0.473289 -0.904901 -0.404461 13 1 0 -1.022384 0.046027 -0.412406 14 1 0 -0.503322 0.903020 1.864318 15 1 0 -1.900704 -1.096291 1.638453 16 1 0 -0.488000 -2.155497 1.721972 17 1 0 -0.959458 -1.193913 3.131631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537063 0.000000 3 C 2.556830 1.567298 0.000000 4 C 3.723337 2.646304 1.534319 0.000000 5 C 2.518896 1.536642 2.610771 2.906386 0.000000 6 H 4.539366 3.574051 2.171187 1.096367 3.997439 7 H 4.281749 2.947285 2.195445 1.095597 2.823628 8 H 3.730002 2.938213 2.194163 1.095820 2.875016 9 H 2.500820 2.184104 1.098145 2.143283 3.365916 10 H 3.249845 2.186535 1.097652 2.146493 3.314951 11 H 1.096549 2.187624 2.784097 4.163772 3.482709 12 H 1.098212 2.183069 2.831515 3.677718 2.808538 13 H 1.097051 2.192258 3.523499 4.628307 2.745646 14 H 2.134948 1.098921 2.167811 3.353398 2.127529 15 H 2.737375 2.174524 3.550788 4.000019 1.096685 16 H 2.803020 2.193448 2.914247 2.840047 1.096612 17 H 3.488590 2.196851 2.874943 2.826546 1.095452 6 7 8 9 10 6 H 0.000000 7 H 1.766658 0.000000 8 H 1.766512 1.768229 0.000000 9 H 2.453043 3.074707 2.523124 0.000000 10 H 2.460955 2.525368 3.076323 1.745838 0.000000 11 H 4.792230 4.827785 4.326570 2.440001 3.229805 12 H 4.443639 4.379029 3.389674 2.545940 3.744605 13 H 5.525769 5.037750 4.580890 3.588162 4.139028 14 H 4.195561 3.443715 3.863753 2.857731 2.254847 15 H 5.088071 3.873765 3.926398 4.227611 4.170246 16 H 3.900164 2.917155 2.396640 3.466577 3.834669 17 H 3.869976 2.333979 2.988376 3.837206 3.353084 11 12 13 14 15 11 H 0.000000 12 H 1.771031 0.000000 13 H 1.772615 1.772390 0.000000 14 H 2.485481 3.060998 2.487436 0.000000 15 H 3.735033 3.137829 2.506464 2.449681 0.000000 16 H 3.826643 2.647599 3.112530 3.061866 1.767661 17 H 4.346615 3.826256 3.755211 2.492242 1.767782 16 17 16 H 0.000000 17 H 1.770326 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.679889 -0.757741 0.335987 2 6 0 -0.578285 -0.014396 -0.436327 3 6 0 0.791169 -0.767812 -0.320635 4 6 0 1.964373 0.004533 0.296789 5 6 0 -0.533669 1.459392 -0.003630 6 1 0 2.857682 -0.630172 0.331004 7 1 0 2.219699 0.898864 -0.282274 8 1 0 1.750576 0.324338 1.322867 9 1 0 0.642698 -1.682490 0.268637 10 1 0 1.095248 -1.111290 -1.317830 11 1 0 -1.778674 -1.793171 -0.011210 12 1 0 -1.450205 -0.788041 1.409484 13 1 0 -2.655137 -0.269483 0.217594 14 1 0 -0.869493 -0.019318 -1.495950 15 1 0 -1.512391 1.929462 -0.158088 16 1 0 -0.284144 1.562995 1.059178 17 1 0 0.201945 2.034444 -0.576520 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7603312 3.5065754 2.6897770 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.1141119097 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.67D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999970 0.001540 0.000960 0.007581 Ang= 0.89 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) = -197.762892990 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000492928 -0.000036437 0.000032033 2 6 -0.000259364 -0.000046463 -0.000163568 3 6 -0.000123141 0.000198699 0.000068935 4 6 0.000423480 -0.000345792 0.000183183 5 6 -0.000554691 -0.000239407 0.000230283 6 1 -0.000034960 -0.000002057 -0.000056042 7 1 0.000252935 0.000007516 0.000009697 8 1 0.000169927 -0.000016065 0.000104912 9 1 -0.000197507 0.000223748 -0.000211123 10 1 -0.000242277 0.000063500 -0.000061630 11 1 0.000069697 0.000010680 -0.000146480 12 1 -0.000020979 -0.000008545 -0.000130571 13 1 0.000099840 0.000008837 0.000165593 14 1 0.000276574 0.000237443 0.000057437 15 1 0.000108047 0.000060754 0.000036786 16 1 -0.000235331 -0.000024506 -0.000044246 17 1 -0.000225178 -0.000091905 -0.000075199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554691 RMS 0.000188768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865984 RMS 0.000376767 Search for a saddle point. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02293 0.00251 0.00305 0.00522 0.03220 Eigenvalues --- 0.03540 0.04685 0.04896 0.05191 0.05354 Eigenvalues --- 0.05398 0.05418 0.05473 0.05489 0.05522 Eigenvalues --- 0.08897 0.12472 0.15967 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16012 Eigenvalues --- 0.16063 0.17137 0.17927 0.24859 0.28864 Eigenvalues --- 0.28888 0.29135 0.32097 0.33516 0.33641 Eigenvalues --- 0.33782 0.33894 0.33899 0.34052 0.34062 Eigenvalues --- 0.34066 0.34109 0.34124 0.34188 0.34402 Eigenvectors required to have negative eigenvalues: D12 D11 D18 D10 D17 1 -0.34521 -0.33371 -0.32224 -0.31483 -0.31074 D15 D16 D14 D13 D29 1 -0.29602 -0.29185 -0.28452 -0.26563 -0.11769 RFO step: Lambda0=1.066637345D-05 Lambda=-5.55126476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846653 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90463 0.00008 0.00000 0.00031 0.00031 2.90493 R2 2.07218 0.00009 0.00000 0.00030 0.00030 2.07248 R3 2.07532 0.00005 0.00000 0.00015 0.00015 2.07547 R4 2.07313 -0.00015 0.00000 -0.00052 -0.00052 2.07260 R5 2.96176 0.00025 0.00000 -0.00171 -0.00171 2.96005 R6 2.90383 0.00079 0.00000 0.00226 0.00226 2.90609 R7 2.07666 0.00009 0.00000 0.00032 0.00032 2.07698 R8 2.89944 0.00063 0.00000 0.00174 0.00174 2.90119 R9 2.07519 0.00005 0.00000 0.00020 0.00020 2.07540 R10 2.07426 -0.00001 0.00000 -0.00006 -0.00006 2.07420 R11 2.07183 -0.00005 0.00000 -0.00017 -0.00017 2.07166 R12 2.07038 -0.00014 0.00000 -0.00005 -0.00005 2.07033 R13 2.07080 -0.00005 0.00000 -0.00000 -0.00000 2.07080 R14 2.07243 -0.00011 0.00000 -0.00037 -0.00037 2.07206 R15 2.07230 -0.00005 0.00000 0.00012 0.00012 2.07241 R16 2.07011 -0.00006 0.00000 0.00005 0.00005 2.07016 A1 1.94135 0.00018 0.00000 0.00150 0.00150 1.94285 A2 1.93329 0.00018 0.00000 0.00146 0.00146 1.93475 A3 1.94728 -0.00024 0.00000 -0.00220 -0.00220 1.94509 A4 1.87789 -0.00014 0.00000 -0.00049 -0.00049 1.87740 A5 1.88179 0.00001 0.00000 -0.00006 -0.00006 1.88173 A6 1.87936 -0.00000 0.00000 -0.00025 -0.00025 1.87911 A7 1.93548 -0.00094 0.00000 -0.00460 -0.00461 1.93087 A8 1.92107 -0.00015 0.00000 0.00250 0.00250 1.92357 A9 1.86754 0.00040 0.00000 0.00076 0.00074 1.86828 A10 1.99862 0.00128 0.00000 0.00517 0.00518 2.00380 A11 1.87608 -0.00031 0.00000 -0.00462 -0.00463 1.87146 A12 1.85825 -0.00031 0.00000 0.00056 0.00056 1.85881 A13 2.04412 0.00187 0.00000 0.00467 0.00468 2.04879 A14 1.89850 -0.00078 0.00000 -0.00447 -0.00448 1.89403 A15 1.90225 -0.00072 0.00000 -0.00315 -0.00316 1.89909 A16 1.88255 -0.00042 0.00000 0.00049 0.00050 1.88305 A17 1.88733 -0.00036 0.00000 0.00246 0.00246 1.88979 A18 1.83828 0.00028 0.00000 -0.00043 -0.00045 1.83784 A19 1.92215 -0.00015 0.00000 -0.00176 -0.00176 1.92039 A20 1.95672 0.00018 0.00000 0.00133 0.00133 1.95805 A21 1.95468 0.00021 0.00000 0.00141 0.00141 1.95608 A22 1.87462 -0.00008 0.00000 -0.00070 -0.00070 1.87393 A23 1.87412 -0.00010 0.00000 -0.00085 -0.00085 1.87327 A24 1.87773 -0.00008 0.00000 0.00045 0.00045 1.87818 A25 1.92359 -0.00023 0.00000 -0.00227 -0.00227 1.92133 A26 1.94994 0.00023 0.00000 0.00186 0.00185 1.95179 A27 1.95596 0.00030 0.00000 0.00185 0.00185 1.95781 A28 1.87452 -0.00008 0.00000 -0.00093 -0.00093 1.87359 A29 1.87614 -0.00011 0.00000 -0.00091 -0.00091 1.87523 A30 1.88017 -0.00013 0.00000 0.00024 0.00024 1.88040 D1 -0.98564 0.00049 0.00000 0.00337 0.00337 -0.98227 D2 3.06781 -0.00037 0.00000 -0.00184 -0.00184 3.06597 D3 1.05547 -0.00015 0.00000 -0.00419 -0.00419 1.05127 D4 1.10205 0.00055 0.00000 0.00470 0.00470 1.10675 D5 -1.12769 -0.00031 0.00000 -0.00051 -0.00050 -1.12819 D6 -3.14003 -0.00009 0.00000 -0.00286 -0.00286 3.14029 D7 -3.08767 0.00051 0.00000 0.00391 0.00391 -3.08376 D8 0.96578 -0.00035 0.00000 -0.00130 -0.00130 0.96448 D9 -1.04657 -0.00013 0.00000 -0.00365 -0.00365 -1.05022 D10 -2.10962 0.00007 0.00000 -0.00583 -0.00582 -2.11545 D11 0.02935 0.00023 0.00000 -0.00544 -0.00544 0.02391 D12 2.02505 -0.00023 0.00000 -0.01000 -0.00998 2.01507 D13 0.07717 0.00011 0.00000 -0.00217 -0.00217 0.07500 D14 2.21615 0.00027 0.00000 -0.00178 -0.00179 2.21436 D15 -2.07134 -0.00019 0.00000 -0.00634 -0.00633 -2.07767 D16 2.13771 0.00028 0.00000 -0.00154 -0.00154 2.13616 D17 -2.00650 0.00044 0.00000 -0.00115 -0.00116 -2.00766 D18 -0.01080 -0.00002 0.00000 -0.00570 -0.00570 -0.01650 D19 -0.99476 -0.00022 0.00000 -0.00582 -0.00582 -1.00058 D20 1.08785 -0.00032 0.00000 -0.00730 -0.00729 1.08056 D21 -3.08334 -0.00011 0.00000 -0.00435 -0.00434 -3.08768 D22 3.09408 0.00017 0.00000 -0.00571 -0.00572 3.08836 D23 -1.10649 0.00006 0.00000 -0.00719 -0.00719 -1.11368 D24 1.00550 0.00027 0.00000 -0.00424 -0.00424 1.00126 D25 1.02345 0.00001 0.00000 -0.00337 -0.00337 1.02008 D26 3.10606 -0.00010 0.00000 -0.00484 -0.00484 3.10122 D27 -1.06513 0.00011 0.00000 -0.00189 -0.00189 -1.06702 D28 3.13180 -0.00007 0.00000 -0.00889 -0.00890 3.12290 D29 -1.06520 -0.00016 0.00000 -0.01010 -0.01010 -1.07530 D30 1.04758 0.00002 0.00000 -0.00755 -0.00755 1.04002 D31 0.98462 -0.00002 0.00000 -0.00669 -0.00669 0.97793 D32 3.07081 -0.00011 0.00000 -0.00790 -0.00790 3.06291 D33 -1.09960 0.00007 0.00000 -0.00535 -0.00535 -1.10495 D34 -0.99525 0.00003 0.00000 -0.00765 -0.00764 -1.00290 D35 1.09093 -0.00005 0.00000 -0.00885 -0.00885 1.08208 D36 -3.07948 0.00013 0.00000 -0.00631 -0.00630 -3.08578 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.029689 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-2.244438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000988 0.000452 -0.003520 2 6 0 -0.014680 -0.026579 1.533405 3 6 0 1.446095 -0.012845 2.098679 4 6 0 1.868814 -1.187857 2.991775 5 6 0 -0.890440 -1.186210 2.036643 6 1 0 2.912981 -1.066365 3.302869 7 1 0 1.262212 -1.255127 3.901604 8 1 0 1.793096 -2.149033 2.470982 9 1 0 2.146448 0.038102 1.254245 10 1 0 1.599945 0.918264 2.659154 11 1 0 0.555911 0.866079 -0.382099 12 1 0 0.476599 -0.902882 -0.406185 13 1 0 -1.017330 0.050193 -0.412774 14 1 0 -0.501745 0.900290 1.867591 15 1 0 -1.907273 -1.090791 1.637606 16 1 0 -0.502570 -2.159941 1.713999 17 1 0 -0.966702 -1.202732 3.129342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537224 0.000000 3 C 2.552149 1.566393 0.000000 4 C 3.725592 2.650087 1.535242 0.000000 5 C 2.522213 1.537839 2.615345 2.919891 0.000000 6 H 4.534481 3.575382 2.170653 1.096277 4.010449 7 H 4.292103 2.957727 2.197184 1.095573 2.848989 8 H 3.736601 2.941414 2.195978 1.095818 2.883928 9 H 2.488950 2.180044 1.098253 2.144544 3.366567 10 H 3.239629 2.183358 1.097618 2.149109 3.319389 11 H 1.096708 2.188965 2.778344 4.162379 3.486278 12 H 1.098290 2.184324 2.829564 3.683152 2.813624 13 H 1.096774 2.190619 3.518498 4.631798 2.746714 14 H 2.135772 1.099090 2.163630 3.353163 2.129119 15 H 2.741903 2.173778 3.552412 4.012734 1.096488 16 H 2.805130 2.195879 2.924944 2.863760 1.096674 17 H 3.492146 2.199249 2.880918 2.838890 1.095481 6 7 8 9 10 6 H 0.000000 7 H 1.766112 0.000000 8 H 1.765884 1.768497 0.000000 9 H 2.450363 3.076171 2.527621 0.000000 10 H 2.465194 2.526138 3.079127 1.745600 0.000000 11 H 4.782166 4.832028 4.331466 2.427545 3.215891 12 H 4.440694 4.392984 3.400609 2.535917 3.738286 13 H 5.522685 5.051141 4.588151 3.576114 4.128004 14 H 4.193818 3.448852 3.863773 2.851752 2.245884 15 H 5.099858 3.898504 3.937909 4.225402 4.168986 16 H 3.922550 2.952754 2.417276 3.472760 3.845677 17 H 3.885955 2.359489 2.990887 3.840229 3.362644 11 12 13 14 15 11 H 0.000000 12 H 1.770902 0.000000 13 H 1.772483 1.772066 0.000000 14 H 2.486144 3.062458 2.487681 0.000000 15 H 3.738425 3.145670 2.509562 2.448021 0.000000 16 H 3.830249 2.652197 3.110118 3.064083 1.766950 17 H 4.350695 3.830532 3.757522 2.496178 1.767055 16 17 16 H 0.000000 17 H 1.770554 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.674688 -0.766807 0.334644 2 6 0 -0.578112 -0.012565 -0.434575 3 6 0 0.792005 -0.763094 -0.320243 4 6 0 1.969571 0.006380 0.294749 5 6 0 -0.543926 1.462567 -0.001255 6 1 0 2.857874 -0.634894 0.333579 7 1 0 2.233114 0.895174 -0.289092 8 1 0 1.757942 0.333285 1.319036 9 1 0 0.641008 -1.676883 0.269966 10 1 0 1.090445 -1.108930 -1.318289 11 1 0 -1.766510 -1.802282 -0.014824 12 1 0 -1.447597 -0.798358 1.408737 13 1 0 -2.652406 -0.284399 0.215213 14 1 0 -0.865659 -0.019757 -1.495359 15 1 0 -1.524698 1.925367 -0.163081 16 1 0 -0.303600 1.569378 1.063419 17 1 0 0.190992 2.043413 -0.569227 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7406247 3.5022634 2.6826441 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9950727792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.69D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000652 -0.000167 -0.001630 Ang= -0.20 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) = -197.762911162 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000225489 -0.000190659 0.000031951 2 6 -0.000141847 0.000045429 0.000064058 3 6 0.000254718 -0.000198855 0.000060782 4 6 0.000222060 0.000139111 -0.000053467 5 6 -0.000085344 0.000137527 -0.000122461 6 1 0.000023031 -0.000012079 0.000036050 7 1 0.000003972 0.000038974 -0.000041635 8 1 0.000005531 0.000060717 -0.000034167 9 1 0.000084901 0.000064422 0.000120762 10 1 0.000075554 -0.000146097 0.000208311 11 1 -0.000005219 -0.000031982 0.000079407 12 1 -0.000027018 -0.000013562 0.000051603 13 1 -0.000053257 0.000025809 -0.000140860 14 1 -0.000134137 -0.000030752 -0.000157819 15 1 -0.000047620 0.000005956 -0.000016602 16 1 0.000015165 0.000054379 -0.000029949 17 1 0.000034999 0.000051660 -0.000055964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254718 RMS 0.000102294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731441 RMS 0.000127536 Search for a saddle point. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01846 -0.00129 0.00302 0.00454 0.03235 Eigenvalues --- 0.03558 0.04685 0.04946 0.05252 0.05353 Eigenvalues --- 0.05406 0.05416 0.05489 0.05493 0.05538 Eigenvalues --- 0.09102 0.12471 0.15963 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16026 Eigenvalues --- 0.16193 0.17410 0.17873 0.24703 0.28885 Eigenvalues --- 0.28961 0.29299 0.31968 0.33516 0.33642 Eigenvalues --- 0.33781 0.33894 0.33899 0.34053 0.34066 Eigenvalues --- 0.34069 0.34109 0.34127 0.34188 0.34386 Eigenvectors required to have negative eigenvalues: D12 D11 D18 D17 D10 1 0.32967 0.32757 0.32109 0.31899 0.31099 D16 D15 D14 D13 D3 1 0.30241 0.29607 0.29397 0.27739 -0.11446 RFO step: Lambda0=2.570782186D-06 Lambda=-1.29736710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07819596 RMS(Int)= 0.00455015 Iteration 2 RMS(Cart)= 0.00485546 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00001860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90493 -0.00003 0.00000 -0.00428 -0.00428 2.90065 R2 2.07248 -0.00006 0.00000 -0.00177 -0.00177 2.07071 R3 2.07547 -0.00002 0.00000 -0.00069 -0.00069 2.07478 R4 2.07260 0.00010 0.00000 0.00313 0.00313 2.07573 R5 2.96005 0.00073 0.00000 0.01482 0.01482 2.97488 R6 2.90609 -0.00022 0.00000 -0.00925 -0.00925 2.89684 R7 2.07698 -0.00001 0.00000 -0.00002 -0.00002 2.07696 R8 2.90119 -0.00016 0.00000 -0.00688 -0.00688 2.89430 R9 2.07540 -0.00004 0.00000 -0.00106 -0.00106 2.07434 R10 2.07420 -0.00001 0.00000 -0.00134 -0.00134 2.07286 R11 2.07166 0.00003 0.00000 0.00102 0.00102 2.07268 R12 2.07033 -0.00004 0.00000 0.00090 0.00090 2.07123 R13 2.07080 -0.00004 0.00000 -0.00130 -0.00130 2.06950 R14 2.07206 0.00005 0.00000 0.00136 0.00136 2.07342 R15 2.07241 -0.00003 0.00000 0.00062 0.00062 2.07304 R16 2.07016 -0.00006 0.00000 -0.00122 -0.00122 2.06894 A1 1.94285 -0.00011 0.00000 -0.00758 -0.00758 1.93527 A2 1.93475 -0.00008 0.00000 -0.00245 -0.00246 1.93229 A3 1.94509 0.00019 0.00000 0.01034 0.01035 1.95544 A4 1.87740 0.00007 0.00000 0.00211 0.00209 1.87949 A5 1.88173 -0.00003 0.00000 -0.00050 -0.00048 1.88125 A6 1.87911 -0.00004 0.00000 -0.00197 -0.00197 1.87714 A7 1.93087 0.00012 0.00000 0.01331 0.01331 1.94418 A8 1.92357 -0.00029 0.00000 -0.00667 -0.00670 1.91688 A9 1.86828 0.00003 0.00000 -0.00252 -0.00259 1.86569 A10 2.00380 0.00019 0.00000 -0.00101 -0.00099 2.00281 A11 1.87146 -0.00002 0.00000 0.00308 0.00307 1.87453 A12 1.85881 -0.00003 0.00000 -0.00691 -0.00693 1.85188 A13 2.04879 0.00039 0.00000 -0.00495 -0.00494 2.04385 A14 1.89403 -0.00001 0.00000 0.01115 0.01113 1.90516 A15 1.89909 -0.00001 0.00000 0.00692 0.00688 1.90597 A16 1.88305 -0.00021 0.00000 -0.00622 -0.00620 1.87685 A17 1.88979 -0.00025 0.00000 -0.00693 -0.00693 1.88286 A18 1.83784 0.00005 0.00000 0.00044 0.00036 1.83820 A19 1.92039 0.00006 0.00000 0.00566 0.00567 1.92606 A20 1.95805 -0.00005 0.00000 -0.00468 -0.00469 1.95336 A21 1.95608 -0.00007 0.00000 -0.00733 -0.00734 1.94875 A22 1.87393 -0.00000 0.00000 0.00121 0.00122 1.87514 A23 1.87327 0.00001 0.00000 0.00172 0.00174 1.87501 A24 1.87818 0.00006 0.00000 0.00396 0.00393 1.88211 A25 1.92133 0.00002 0.00000 -0.00047 -0.00047 1.92085 A26 1.95179 -0.00006 0.00000 -0.00086 -0.00086 1.95093 A27 1.95781 -0.00007 0.00000 -0.00680 -0.00680 1.95101 A28 1.87359 0.00002 0.00000 0.00003 0.00003 1.87361 A29 1.87523 0.00003 0.00000 0.00432 0.00432 1.87955 A30 1.88040 0.00007 0.00000 0.00432 0.00432 1.88472 D1 -0.98227 0.00005 0.00000 0.00412 0.00410 -0.97817 D2 3.06597 -0.00006 0.00000 0.00041 0.00041 3.06638 D3 1.05127 0.00011 0.00000 0.01341 0.01339 1.06466 D4 1.10675 0.00001 0.00000 0.00013 0.00014 1.10689 D5 -1.12819 -0.00010 0.00000 -0.00357 -0.00356 -1.13175 D6 3.14029 0.00007 0.00000 0.00943 0.00943 -3.13346 D7 -3.08376 0.00004 0.00000 0.00288 0.00288 -3.08088 D8 0.96448 -0.00008 0.00000 -0.00083 -0.00081 0.96367 D9 -1.05022 0.00009 0.00000 0.01218 0.01217 -1.03805 D10 -2.11545 0.00014 0.00000 0.05217 0.05217 -2.06327 D11 0.02391 0.00014 0.00000 0.04946 0.04944 0.07335 D12 2.01507 0.00019 0.00000 0.05941 0.05944 2.07451 D13 0.07500 -0.00001 0.00000 0.05345 0.05346 0.12846 D14 2.21436 -0.00001 0.00000 0.05074 0.05073 2.26508 D15 -2.07767 0.00005 0.00000 0.06069 0.06073 -2.01694 D16 2.13616 0.00005 0.00000 0.04631 0.04629 2.18246 D17 -2.00766 0.00005 0.00000 0.04360 0.04356 -1.96410 D18 -0.01650 0.00011 0.00000 0.05355 0.05356 0.03706 D19 -1.00058 0.00006 0.00000 -0.14368 -0.14369 -1.14427 D20 1.08056 0.00006 0.00000 -0.14451 -0.14452 0.93604 D21 -3.08768 0.00006 0.00000 -0.14438 -0.14439 3.05112 D22 3.08836 -0.00000 0.00000 -0.15533 -0.15532 2.93304 D23 -1.11368 -0.00000 0.00000 -0.15616 -0.15615 -1.26984 D24 1.00126 -0.00001 0.00000 -0.15603 -0.15602 0.84524 D25 1.02008 -0.00007 0.00000 -0.15384 -0.15383 0.86625 D26 3.10122 -0.00007 0.00000 -0.15467 -0.15466 2.94656 D27 -1.06702 -0.00007 0.00000 -0.15454 -0.15453 -1.22155 D28 3.12290 0.00002 0.00000 -0.18960 -0.18961 2.93329 D29 -1.07530 0.00002 0.00000 -0.18730 -0.18731 -1.26262 D30 1.04002 0.00001 0.00000 -0.19083 -0.19082 0.84920 D31 0.97793 -0.00008 0.00000 -0.19581 -0.19581 0.78212 D32 3.06291 -0.00007 0.00000 -0.19351 -0.19351 2.86940 D33 -1.10495 -0.00009 0.00000 -0.19704 -0.19702 -1.30197 D34 -1.00290 0.00008 0.00000 -0.18978 -0.18978 -1.19268 D35 1.08208 0.00009 0.00000 -0.18747 -0.18748 0.89460 D36 -3.08578 0.00008 0.00000 -0.19100 -0.19099 3.00641 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.272968 0.001800 NO RMS Displacement 0.078224 0.001200 NO Predicted change in Energy=-4.254111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015949 -0.026249 -0.011427 2 6 0 -0.018608 -0.029153 1.523140 3 6 0 1.433205 0.013633 2.130292 4 6 0 1.864259 -1.176413 2.992716 5 6 0 -0.888807 -1.188603 2.021478 6 1 0 2.944274 -1.140150 3.180481 7 1 0 1.361475 -1.179315 3.966637 8 1 0 1.648647 -2.130923 2.501054 9 1 0 2.161761 0.112491 1.315208 10 1 0 1.546036 0.923900 2.731867 11 1 0 0.570723 0.840436 -0.387991 12 1 0 0.511403 -0.929774 -0.390381 13 1 0 -0.992204 0.005862 -0.446333 14 1 0 -0.531710 0.892142 1.832843 15 1 0 -1.933123 -1.029866 1.724717 16 1 0 -0.570252 -2.148487 1.596549 17 1 0 -0.862656 -1.276514 3.112467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534959 0.000000 3 C 2.568494 1.574237 0.000000 4 C 3.709987 2.649726 1.531599 0.000000 5 C 2.510449 1.532942 2.617050 2.919388 0.000000 6 H 4.472598 3.572080 2.171967 1.096814 4.004765 7 H 4.354881 3.032849 2.190989 1.096048 2.974474 8 H 3.661683 2.855432 2.187008 1.095130 2.748933 9 H 2.526602 2.194836 1.097692 2.136309 3.390815 10 H 3.281708 2.194866 1.096908 2.140239 3.300875 11 H 1.095772 2.180807 2.787333 4.143682 3.471709 12 H 1.097924 2.180273 2.844912 3.651903 2.800829 13 H 1.098429 2.197257 3.538596 4.624307 2.743634 14 H 2.131830 1.099078 2.172819 3.371186 2.119575 15 H 2.796485 2.169662 3.547612 4.006172 1.097206 16 H 2.726373 2.191182 2.995577 2.970026 1.097005 17 H 3.477617 2.189586 2.810716 2.731378 1.094838 6 7 8 9 10 6 H 0.000000 7 H 1.767718 0.000000 8 H 1.766890 1.770864 0.000000 9 H 2.379218 3.056026 2.588905 0.000000 10 H 2.533106 2.445860 3.065249 1.744828 0.000000 11 H 4.721277 4.864922 4.282228 2.441760 3.269818 12 H 4.325988 4.446177 3.331138 2.592109 3.775579 13 H 5.473845 5.139917 4.497448 3.614123 4.169701 14 H 4.246033 3.525359 3.786738 2.851418 2.264129 15 H 5.091209 3.987846 3.826762 4.270920 4.115349 16 H 3.984655 3.207519 2.396237 3.557396 3.899638 17 H 3.809978 2.384494 2.722220 3.782403 3.284581 11 12 13 14 15 11 H 0.000000 12 H 1.771205 0.000000 13 H 1.772754 1.771829 0.000000 14 H 2.479946 3.057807 2.488410 0.000000 15 H 3.772375 3.234094 2.582929 2.381127 0.000000 16 H 3.764822 2.569655 2.998771 3.050040 1.767812 17 H 4.334658 3.778652 3.785013 2.539691 1.769911 16 17 16 H 0.000000 17 H 1.773089 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.663561 -0.775476 0.345069 2 6 0 -0.580533 -0.018751 -0.436287 3 6 0 0.810354 -0.750416 -0.345062 4 6 0 1.960658 0.017014 0.313456 5 6 0 -0.561251 1.452498 -0.006210 6 1 0 2.804357 -0.655486 0.510731 7 1 0 2.329498 0.828260 -0.324633 8 1 0 1.658818 0.454256 1.271069 9 1 0 0.685947 -1.693711 0.202338 10 1 0 1.132285 -1.040387 -1.352774 11 1 0 -1.744329 -1.811408 -0.002838 12 1 0 -1.423327 -0.801066 1.416082 13 1 0 -2.651626 -0.307638 0.238293 14 1 0 -0.885981 -0.023784 -1.492057 15 1 0 -1.499679 1.941589 -0.296044 16 1 0 -0.459861 1.557452 1.081046 17 1 0 0.259895 2.002711 -0.477011 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7424231 3.4967450 2.6959747 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.0832868905 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.73D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.001302 0.004219 -0.003701 Ang= 0.66 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) = -197.762125750 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.001466215 0.000588935 -0.000869798 2 6 0.001346880 0.002152487 0.001257260 3 6 -0.001740717 0.000578751 -0.002164536 4 6 0.000134765 -0.001795576 0.000707699 5 6 -0.001319210 -0.001098679 0.001391005 6 1 -0.000571607 0.000407060 0.000561958 7 1 -0.000243433 -0.001073979 -0.000336082 8 1 0.000992861 -0.000724564 0.000451772 9 1 -0.001425871 0.000592895 -0.001595511 10 1 -0.000447661 0.000918605 -0.000587039 11 1 0.000196364 0.000288524 -0.001019183 12 1 0.000248436 -0.000059323 -0.000291283 13 1 0.000587524 -0.000068328 0.001278213 14 1 0.001294638 0.000664953 0.000346819 15 1 0.000492945 -0.000570754 -0.000144040 16 1 0.000210307 -0.000217810 0.000788624 17 1 -0.001222435 -0.000583197 0.000224122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164536 RMS 0.000958403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004217050 RMS 0.001010064 Search for a saddle point. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01851 0.00240 0.00304 0.00455 0.03235 Eigenvalues --- 0.03559 0.04685 0.04948 0.05253 0.05353 Eigenvalues --- 0.05406 0.05416 0.05489 0.05494 0.05540 Eigenvalues --- 0.09140 0.12473 0.15966 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16008 0.16033 Eigenvalues --- 0.16226 0.17472 0.17874 0.24722 0.28885 Eigenvalues --- 0.28980 0.29480 0.31996 0.33516 0.33643 Eigenvalues --- 0.33782 0.33894 0.33899 0.34053 0.34066 Eigenvalues --- 0.34076 0.34110 0.34132 0.34188 0.34395 Eigenvectors required to have negative eigenvalues: D12 D11 D18 D17 D10 1 -0.33613 -0.33342 -0.32729 -0.32458 -0.31694 D16 D15 D14 D13 D3 1 -0.30810 -0.30312 -0.30040 -0.28393 0.11231 RFO step: Lambda0=1.228635661D-04 Lambda=-1.24812355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05179609 RMS(Int)= 0.00183493 Iteration 2 RMS(Cart)= 0.00201712 RMS(Int)= 0.00001456 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00001438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90065 0.00096 0.00000 0.00392 0.00392 2.90457 R2 2.07071 0.00068 0.00000 0.00163 0.00163 2.07234 R3 2.07478 0.00026 0.00000 0.00065 0.00065 2.07543 R4 2.07573 -0.00105 0.00000 -0.00274 -0.00274 2.07299 R5 2.97488 -0.00422 0.00000 -0.01314 -0.01314 2.96174 R6 2.89684 0.00365 0.00000 0.00882 0.00882 2.90566 R7 2.07696 0.00005 0.00000 -0.00003 -0.00003 2.07693 R8 2.89430 0.00334 0.00000 0.00721 0.00721 2.90151 R9 2.07434 0.00029 0.00000 0.00087 0.00087 2.07521 R10 2.07286 0.00039 0.00000 0.00124 0.00124 2.07409 R11 2.07268 -0.00045 0.00000 -0.00101 -0.00101 2.07167 R12 2.07123 -0.00018 0.00000 -0.00065 -0.00065 2.07058 R13 2.06950 0.00023 0.00000 0.00109 0.00109 2.07059 R14 2.07342 -0.00051 0.00000 -0.00123 -0.00123 2.07219 R15 2.07304 -0.00005 0.00000 -0.00041 -0.00041 2.07263 R16 2.06894 0.00024 0.00000 0.00103 0.00103 2.06997 A1 1.93527 0.00144 0.00000 0.00734 0.00734 1.94261 A2 1.93229 0.00036 0.00000 0.00171 0.00170 1.93399 A3 1.95544 -0.00168 0.00000 -0.00911 -0.00910 1.94634 A4 1.87949 -0.00064 0.00000 -0.00184 -0.00186 1.87763 A5 1.88125 0.00007 0.00000 0.00025 0.00027 1.88152 A6 1.87714 0.00045 0.00000 0.00168 0.00168 1.87882 A7 1.94418 -0.00205 0.00000 -0.01092 -0.01092 1.93326 A8 1.91688 0.00132 0.00000 0.00617 0.00616 1.92304 A9 1.86569 0.00035 0.00000 0.00093 0.00089 1.86658 A10 2.00281 0.00061 0.00000 0.00103 0.00105 2.00386 A11 1.87453 0.00007 0.00000 -0.00144 -0.00146 1.87307 A12 1.85188 -0.00024 0.00000 0.00485 0.00483 1.85671 A13 2.04385 0.00083 0.00000 0.00376 0.00377 2.04762 A14 1.90516 -0.00134 0.00000 -0.00969 -0.00971 1.89545 A15 1.90597 -0.00122 0.00000 -0.00626 -0.00630 1.89968 A16 1.87685 0.00076 0.00000 0.00612 0.00613 1.88298 A17 1.88286 0.00079 0.00000 0.00712 0.00713 1.88999 A18 1.83820 0.00018 0.00000 -0.00126 -0.00133 1.83686 A19 1.92606 -0.00043 0.00000 -0.00481 -0.00480 1.92125 A20 1.95336 0.00073 0.00000 0.00440 0.00439 1.95774 A21 1.94875 0.00142 0.00000 0.00719 0.00718 1.95592 A22 1.87514 -0.00029 0.00000 -0.00147 -0.00147 1.87368 A23 1.87501 -0.00051 0.00000 -0.00187 -0.00186 1.87315 A24 1.88211 -0.00103 0.00000 -0.00395 -0.00397 1.87813 A25 1.92085 0.00007 0.00000 0.00033 0.00033 1.92119 A26 1.95093 0.00012 0.00000 0.00047 0.00047 1.95140 A27 1.95101 0.00159 0.00000 0.00697 0.00697 1.95797 A28 1.87361 -0.00022 0.00000 -0.00036 -0.00036 1.87326 A29 1.87955 -0.00081 0.00000 -0.00384 -0.00385 1.87570 A30 1.88472 -0.00088 0.00000 -0.00407 -0.00408 1.88065 D1 -0.97817 0.00017 0.00000 0.00831 0.00830 -0.96987 D2 3.06638 -0.00009 0.00000 0.01051 0.01050 3.07688 D3 1.06466 -0.00065 0.00000 0.00122 0.00121 1.06588 D4 1.10689 0.00053 0.00000 0.01190 0.01189 1.11878 D5 -1.13175 0.00027 0.00000 0.01409 0.01410 -1.11765 D6 -3.13346 -0.00029 0.00000 0.00481 0.00481 -3.12865 D7 -3.08088 0.00023 0.00000 0.00910 0.00910 -3.07178 D8 0.96367 -0.00003 0.00000 0.01129 0.01131 0.97498 D9 -1.03805 -0.00059 0.00000 0.00201 0.00202 -1.03603 D10 -2.06327 -0.00008 0.00000 -0.04402 -0.04402 -2.10729 D11 0.07335 0.00044 0.00000 -0.04105 -0.04107 0.03228 D12 2.07451 -0.00074 0.00000 -0.05120 -0.05117 2.02334 D13 0.12846 0.00048 0.00000 -0.04399 -0.04398 0.08447 D14 2.26508 0.00100 0.00000 -0.04102 -0.04103 2.22405 D15 -2.01694 -0.00018 0.00000 -0.05117 -0.05114 -2.06808 D16 2.18246 0.00059 0.00000 -0.03830 -0.03830 2.14415 D17 -1.96410 0.00111 0.00000 -0.03533 -0.03535 -1.99946 D18 0.03706 -0.00007 0.00000 -0.04547 -0.04546 -0.00840 D19 -1.14427 -0.00023 0.00000 0.09450 0.09450 -1.04977 D20 0.93604 -0.00038 0.00000 0.09458 0.09457 1.03061 D21 3.05112 -0.00030 0.00000 0.09460 0.09459 -3.13748 D22 2.93304 0.00096 0.00000 0.10330 0.10330 3.03634 D23 -1.26984 0.00082 0.00000 0.10337 0.10337 -1.16646 D24 0.84524 0.00090 0.00000 0.10340 0.10340 0.94864 D25 0.86625 0.00069 0.00000 0.10120 0.10121 0.96746 D26 2.94656 0.00054 0.00000 0.10128 0.10128 3.04783 D27 -1.22155 0.00062 0.00000 0.10130 0.10130 -1.12025 D28 2.93329 0.00050 0.00000 0.12256 0.12255 3.05584 D29 -1.26262 0.00032 0.00000 0.12033 0.12032 -1.14229 D30 0.84920 0.00051 0.00000 0.12344 0.12344 0.97264 D31 0.78212 0.00107 0.00000 0.12776 0.12776 0.90988 D32 2.86940 0.00089 0.00000 0.12554 0.12553 2.99493 D33 -1.30197 0.00108 0.00000 0.12864 0.12865 -1.17332 D34 -1.19268 0.00012 0.00000 0.12281 0.12281 -1.06987 D35 0.89460 -0.00006 0.00000 0.12059 0.12058 1.01518 D36 3.00641 0.00013 0.00000 0.12369 0.12370 3.13011 Item Value Threshold Converged? Maximum Force 0.004217 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.169921 0.001800 NO RMS Displacement 0.051789 0.001200 NO Predicted change in Energy=-7.122737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005486 -0.004372 -0.006381 2 6 0 -0.016039 -0.028734 1.530309 3 6 0 1.441118 -0.004911 2.106940 4 6 0 1.866389 -1.182096 2.996255 5 6 0 -0.888886 -1.191678 2.030247 6 1 0 2.926248 -1.090153 3.260966 7 1 0 1.297858 -1.219749 3.932161 8 1 0 1.738566 -2.146308 2.491743 9 1 0 2.148372 0.057624 1.269191 10 1 0 1.582758 0.923988 2.674153 11 1 0 0.569585 0.857204 -0.383324 12 1 0 0.479969 -0.911378 -0.404375 13 1 0 -1.008169 0.050498 -0.422145 14 1 0 -0.512893 0.895071 1.858430 15 1 0 -1.916620 -1.074443 1.666304 16 1 0 -0.522871 -2.160410 1.668950 17 1 0 -0.930498 -1.237135 3.123893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537034 0.000000 3 C 2.554832 1.567283 0.000000 4 C 3.723683 2.650052 1.535415 0.000000 5 C 2.521399 1.537609 2.615955 2.919727 0.000000 6 H 4.515012 3.574750 2.171436 1.096279 4.010016 7 H 4.319662 2.985587 2.197222 1.095703 2.898261 8 H 3.719150 2.913265 2.195935 1.095709 2.833337 9 H 2.494572 2.181814 1.098154 2.144567 3.371187 10 H 3.245751 2.184538 1.097564 2.149369 3.316577 11 H 1.096634 2.188568 2.775649 4.154756 3.485740 12 H 1.098268 2.183595 2.837639 3.682354 2.807083 13 H 1.096980 2.191501 3.521129 4.633339 2.751628 14 H 2.134300 1.099064 2.165614 3.357119 2.127302 15 H 2.763588 2.173525 3.551403 4.011423 1.096556 16 H 2.781078 2.195483 2.948773 2.902998 1.096788 17 H 3.492046 2.199086 2.859569 2.800339 1.095381 6 7 8 9 10 6 H 0.000000 7 H 1.766055 0.000000 8 H 1.765718 1.768485 0.000000 9 H 2.426860 3.073510 2.553407 0.000000 10 H 2.491201 2.501872 3.079654 1.744828 0.000000 11 H 4.756775 4.844329 4.318982 2.421301 3.221667 12 H 4.410325 4.423751 3.390666 2.554086 3.749939 13 H 5.508723 5.088346 4.567412 3.581119 4.130732 14 H 4.211403 3.471548 3.836683 2.851464 2.248998 15 H 5.098683 3.935491 3.897516 4.238329 4.153930 16 H 3.946694 3.053198 2.406508 3.494999 3.867508 17 H 3.861980 2.370479 2.889656 3.820440 3.345023 11 12 13 14 15 11 H 0.000000 12 H 1.770976 0.000000 13 H 1.772453 1.772026 0.000000 14 H 2.489709 3.060934 2.481858 0.000000 15 H 3.756787 3.171426 2.540157 2.426180 0.000000 16 H 3.809368 2.620009 3.081608 3.061367 1.766881 17 H 4.351675 3.813687 3.773382 2.514378 1.767334 16 17 16 H 0.000000 17 H 1.770721 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.673476 -0.767760 0.336575 2 6 0 -0.578398 -0.013609 -0.434487 3 6 0 0.794337 -0.761861 -0.324512 4 6 0 1.968406 0.007487 0.297714 5 6 0 -0.545570 1.461675 -0.002398 6 1 0 2.839621 -0.650610 0.396301 7 1 0 2.272985 0.863344 -0.314907 8 1 0 1.729376 0.384459 1.298381 9 1 0 0.646647 -1.680873 0.258193 10 1 0 1.095167 -1.099469 -1.324596 11 1 0 -1.757103 -1.806745 -0.004195 12 1 0 -1.450023 -0.788231 1.411676 13 1 0 -2.654329 -0.293203 0.209731 14 1 0 -0.870470 -0.019856 -1.494014 15 1 0 -1.511954 1.936368 -0.210257 16 1 0 -0.354166 1.567278 1.072384 17 1 0 0.222462 2.031945 -0.536043 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7369979 3.5010969 2.6839053 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9823368353 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.70D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.000069 -0.002781 0.003591 Ang= 0.52 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) = -197.762828704 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 -0.000050246 -0.000239347 -0.000049549 2 6 -0.000188536 0.000407476 0.000373344 3 6 0.000011065 -0.000350448 -0.000252501 4 6 0.000220031 0.000088364 -0.000063108 5 6 -0.000221375 0.000023928 -0.000090754 6 1 -0.000057372 0.000167364 0.000243392 7 1 -0.000191288 -0.000126829 -0.000165516 8 1 0.000272341 0.000071592 -0.000088671 9 1 -0.000178475 -0.000086352 -0.000177411 10 1 0.000138626 -0.000106132 0.000180810 11 1 -0.000066735 0.000042365 0.000022866 12 1 0.000059195 0.000025667 -0.000015167 13 1 0.000006356 -0.000071945 0.000040964 14 1 0.000252876 0.000137315 0.000107042 15 1 0.000042520 -0.000120895 -0.000163804 16 1 0.000121404 0.000011739 0.000157675 17 1 -0.000170386 0.000126139 -0.000059613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407476 RMS 0.000162305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565127 RMS 0.000133121 Search for a saddle point. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01729 0.00217 0.00306 0.00480 0.03236 Eigenvalues --- 0.03563 0.04685 0.04963 0.05259 0.05353 Eigenvalues --- 0.05407 0.05420 0.05489 0.05496 0.05548 Eigenvalues --- 0.09151 0.12472 0.15962 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16034 Eigenvalues --- 0.16241 0.17535 0.17924 0.24901 0.28886 Eigenvalues --- 0.28985 0.29559 0.32390 0.33518 0.33646 Eigenvalues --- 0.33782 0.33895 0.33901 0.34053 0.34066 Eigenvalues --- 0.34086 0.34115 0.34136 0.34189 0.34503 Eigenvectors required to have negative eigenvalues: D12 D11 D18 D17 D10 1 -0.33251 -0.33085 -0.32522 -0.32356 -0.31351 D16 D15 D14 D13 D3 1 -0.30622 -0.29973 -0.29807 -0.28072 0.11545 RFO step: Lambda0=1.549417436D-05 Lambda=-1.78851730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02837693 RMS(Int)= 0.00056876 Iteration 2 RMS(Cart)= 0.00064809 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90457 -0.00000 0.00000 0.00050 0.00050 2.90507 R2 2.07234 -0.00001 0.00000 -0.00013 -0.00013 2.07221 R3 2.07543 0.00001 0.00000 0.00003 0.00003 2.07545 R4 2.07299 -0.00003 0.00000 -0.00013 -0.00013 2.07286 R5 2.96174 0.00008 0.00000 -0.00020 -0.00020 2.96154 R6 2.90566 0.00005 0.00000 -0.00129 -0.00129 2.90437 R7 2.07693 0.00003 0.00000 0.00013 0.00013 2.07706 R8 2.90151 -0.00013 0.00000 -0.00258 -0.00258 2.89893 R9 2.07521 0.00002 0.00000 0.00016 0.00016 2.07538 R10 2.07409 0.00002 0.00000 0.00016 0.00016 2.07425 R11 2.07167 0.00002 0.00000 0.00018 0.00018 2.07185 R12 2.07058 -0.00004 0.00000 -0.00016 -0.00016 2.07042 R13 2.07059 -0.00005 0.00000 0.00006 0.00006 2.07065 R14 2.07219 0.00000 0.00000 0.00004 0.00004 2.07223 R15 2.07263 -0.00002 0.00000 -0.00015 -0.00015 2.07248 R16 2.06997 -0.00006 0.00000 0.00002 0.00002 2.06999 A1 1.94261 -0.00003 0.00000 -0.00108 -0.00108 1.94153 A2 1.93399 0.00004 0.00000 0.00051 0.00051 1.93450 A3 1.94634 -0.00005 0.00000 -0.00010 -0.00010 1.94624 A4 1.87763 0.00001 0.00000 -0.00008 -0.00008 1.87755 A5 1.88152 0.00003 0.00000 0.00020 0.00020 1.88172 A6 1.87882 0.00001 0.00000 0.00059 0.00059 1.87941 A7 1.93326 -0.00012 0.00000 -0.00109 -0.00109 1.93216 A8 1.92304 -0.00025 0.00000 -0.00286 -0.00286 1.92018 A9 1.86658 0.00015 0.00000 0.00177 0.00177 1.86835 A10 2.00386 0.00033 0.00000 0.00102 0.00102 2.00488 A11 1.87307 -0.00009 0.00000 0.00010 0.00010 1.87317 A12 1.85671 -0.00002 0.00000 0.00137 0.00137 1.85808 A13 2.04762 0.00057 0.00000 0.00335 0.00336 2.05097 A14 1.89545 -0.00017 0.00000 0.00050 0.00050 1.89595 A15 1.89968 -0.00016 0.00000 0.00020 0.00020 1.89988 A16 1.88298 -0.00017 0.00000 -0.00160 -0.00160 1.88137 A17 1.88999 -0.00025 0.00000 -0.00363 -0.00363 1.88635 A18 1.83686 0.00014 0.00000 0.00098 0.00097 1.83784 A19 1.92125 -0.00000 0.00000 -0.00141 -0.00141 1.91984 A20 1.95774 -0.00006 0.00000 -0.00038 -0.00038 1.95737 A21 1.95592 0.00000 0.00000 -0.00067 -0.00067 1.95525 A22 1.87368 0.00002 0.00000 0.00077 0.00077 1.87445 A23 1.87315 0.00001 0.00000 0.00091 0.00091 1.87405 A24 1.87813 0.00003 0.00000 0.00095 0.00095 1.87908 A25 1.92119 0.00002 0.00000 -0.00027 -0.00027 1.92091 A26 1.95140 -0.00003 0.00000 0.00004 0.00004 1.95144 A27 1.95797 0.00001 0.00000 -0.00125 -0.00125 1.95672 A28 1.87326 -0.00000 0.00000 0.00090 0.00090 1.87416 A29 1.87570 -0.00001 0.00000 0.00011 0.00011 1.87581 A30 1.88065 0.00001 0.00000 0.00058 0.00058 1.88123 D1 -0.96987 0.00002 0.00000 -0.00467 -0.00467 -0.97454 D2 3.07688 -0.00013 0.00000 -0.00298 -0.00298 3.07390 D3 1.06588 -0.00006 0.00000 -0.00411 -0.00411 1.06177 D4 1.11878 0.00004 0.00000 -0.00514 -0.00514 1.11364 D5 -1.11765 -0.00011 0.00000 -0.00345 -0.00345 -1.12110 D6 -3.12865 -0.00005 0.00000 -0.00458 -0.00458 -3.13323 D7 -3.07178 0.00004 0.00000 -0.00411 -0.00411 -3.07589 D8 0.97498 -0.00011 0.00000 -0.00242 -0.00242 0.97255 D9 -1.03603 -0.00005 0.00000 -0.00355 -0.00355 -1.03958 D10 -2.10729 0.00016 0.00000 -0.02452 -0.02452 -2.13181 D11 0.03228 0.00020 0.00000 -0.02380 -0.02380 0.00848 D12 2.02334 0.00020 0.00000 -0.02228 -0.02228 2.00106 D13 0.08447 -0.00002 0.00000 -0.02851 -0.02851 0.05597 D14 2.22405 0.00002 0.00000 -0.02779 -0.02779 2.19626 D15 -2.06808 0.00002 0.00000 -0.02627 -0.02627 -2.09435 D16 2.14415 0.00009 0.00000 -0.02611 -0.02611 2.11805 D17 -1.99946 0.00014 0.00000 -0.02539 -0.02539 -2.02485 D18 -0.00840 0.00014 0.00000 -0.02387 -0.02387 -0.03227 D19 -1.04977 0.00009 0.00000 0.04766 0.04766 -1.00211 D20 1.03061 0.00008 0.00000 0.04863 0.04863 1.07924 D21 -3.13748 0.00008 0.00000 0.04852 0.04852 -3.08896 D22 3.03634 0.00020 0.00000 0.05072 0.05072 3.08707 D23 -1.16646 0.00019 0.00000 0.05169 0.05169 -1.11477 D24 0.94864 0.00019 0.00000 0.05158 0.05158 1.00022 D25 0.96746 0.00013 0.00000 0.04906 0.04906 1.01651 D26 3.04783 0.00012 0.00000 0.05003 0.05003 3.09786 D27 -1.12025 0.00012 0.00000 0.04992 0.04991 -1.07034 D28 3.05584 0.00021 0.00000 0.07281 0.07281 3.12865 D29 -1.14229 0.00020 0.00000 0.07258 0.07258 -1.06971 D30 0.97264 0.00020 0.00000 0.07305 0.07305 1.04569 D31 0.90988 0.00017 0.00000 0.07104 0.07104 0.98092 D32 2.99493 0.00015 0.00000 0.07081 0.07082 3.06575 D33 -1.17332 0.00015 0.00000 0.07128 0.07129 -1.10203 D34 -1.06987 0.00021 0.00000 0.07250 0.07250 -0.99737 D35 1.01518 0.00019 0.00000 0.07228 0.07227 1.08745 D36 3.13011 0.00019 0.00000 0.07275 0.07275 -3.08033 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.102006 0.001800 NO RMS Displacement 0.028365 0.001200 NO Predicted change in Energy=-8.831589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006174 0.004837 -0.003270 2 6 0 -0.014052 -0.028673 1.533642 3 6 0 1.448868 -0.017766 2.095594 4 6 0 1.869189 -1.183206 3.000239 5 6 0 -0.888540 -1.190988 2.030070 6 1 0 2.913330 -1.059155 3.310753 7 1 0 1.261381 -1.239914 3.910037 8 1 0 1.792545 -2.149045 2.488455 9 1 0 2.149091 0.020491 1.250397 10 1 0 1.609850 0.917200 2.647642 11 1 0 0.556368 0.867896 -0.378951 12 1 0 0.463379 -0.900245 -0.411399 13 1 0 -1.023337 0.064615 -0.409502 14 1 0 -0.502169 0.895586 1.873617 15 1 0 -1.906428 -1.091477 1.634491 16 1 0 -0.501777 -2.162267 1.698713 17 1 0 -0.961152 -1.214871 3.122790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537297 0.000000 3 C 2.553995 1.567177 0.000000 4 C 3.734902 2.651500 1.534048 0.000000 5 C 2.518538 1.536928 2.616147 2.923416 0.000000 6 H 4.542943 3.576253 2.169274 1.096375 4.013944 7 H 4.297682 2.956534 2.195678 1.095619 2.856367 8 H 3.752771 2.944731 2.194267 1.095739 2.883783 9 H 2.493410 2.182162 1.098241 2.142236 3.361960 10 H 3.235934 2.184657 1.097648 2.145527 3.326831 11 H 1.096568 2.187973 2.775668 4.165266 3.482836 12 H 1.098282 2.184207 2.834603 3.700762 2.805884 13 H 1.096913 2.191612 3.520524 4.642208 2.747038 14 H 2.135919 1.099134 2.165648 3.348730 2.127804 15 H 2.737723 2.172743 3.552955 4.016089 1.096577 16 H 2.799769 2.194846 2.925990 2.876458 1.096707 17 H 3.488828 2.197603 2.880346 2.833170 1.095391 6 7 8 9 10 6 H 0.000000 7 H 1.766565 0.000000 8 H 1.766407 1.769054 0.000000 9 H 2.448421 3.074140 2.523252 0.000000 10 H 2.458609 2.523532 3.075806 1.745612 0.000000 11 H 4.783588 4.830666 4.341899 2.430975 3.205077 12 H 4.458915 4.407606 3.425687 2.539871 3.738346 13 H 5.531772 5.057682 4.607346 3.580713 4.123918 14 H 4.189512 3.437656 3.861802 2.860660 2.249490 15 H 5.103036 3.903225 3.940826 4.222705 4.174382 16 H 3.934270 2.974797 2.426474 3.463021 3.852603 17 H 3.882163 2.357974 2.976224 3.834786 3.373654 11 12 13 14 15 11 H 0.000000 12 H 1.770882 0.000000 13 H 1.772473 1.772366 0.000000 14 H 2.489042 3.062448 2.484906 0.000000 15 H 3.736101 3.136593 2.508845 2.444902 0.000000 16 H 3.823382 2.641362 3.110562 3.062851 1.767417 17 H 4.347756 3.823450 3.757398 2.495021 1.767430 16 17 16 H 0.000000 17 H 1.771039 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.679042 -0.765047 0.329983 2 6 0 -0.576602 -0.013663 -0.433778 3 6 0 0.793342 -0.764727 -0.310490 4 6 0 1.974461 0.009362 0.288716 5 6 0 -0.546961 1.460417 0.000224 6 1 0 2.861983 -0.633062 0.329152 7 1 0 2.235206 0.891177 -0.306930 8 1 0 1.768352 0.347371 1.310436 9 1 0 0.644157 -1.669759 0.293493 10 1 0 1.090946 -1.125110 -1.303660 11 1 0 -1.763662 -1.802955 -0.013597 12 1 0 -1.462059 -0.788664 1.406358 13 1 0 -2.657387 -0.286956 0.197738 14 1 0 -0.858880 -0.019951 -1.496028 15 1 0 -1.526845 1.922359 -0.169831 16 1 0 -0.315439 1.566513 1.066951 17 1 0 0.192437 2.040989 -0.562011 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7693965 3.4931711 2.6758087 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9751677692 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.68D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000037 -0.001050 -0.000112 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) = -197.762904908 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000185035 0.000209452 0.000054504 2 6 -0.000089266 -0.000009680 -0.000193944 3 6 0.000169409 0.000332142 -0.000184132 4 6 -0.000003675 -0.000315807 0.000176759 5 6 -0.000101755 -0.000083989 0.000285116 6 1 -0.000055721 -0.000090916 0.000032212 7 1 0.000079223 -0.000077079 0.000010314 8 1 0.000011330 -0.000082729 0.000104808 9 1 -0.000108020 0.000137229 -0.000094959 10 1 -0.000129679 0.000106068 -0.000119637 11 1 0.000013063 0.000040616 -0.000129017 12 1 -0.000011135 0.000009911 0.000052423 13 1 0.000022744 -0.000019213 0.000020058 14 1 0.000106688 0.000034843 -0.000074275 15 1 0.000012154 -0.000070827 0.000033615 16 1 -0.000013458 0.000003624 0.000030354 17 1 -0.000086936 -0.000123647 -0.000004198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332142 RMS 0.000119235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631426 RMS 0.000116999 Search for a saddle point. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00436 0.00203 0.00270 0.00539 0.03221 Eigenvalues --- 0.03512 0.04692 0.04932 0.05225 0.05354 Eigenvalues --- 0.05401 0.05433 0.05489 0.05494 0.05546 Eigenvalues --- 0.09199 0.12472 0.15969 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16080 Eigenvalues --- 0.16252 0.17594 0.17882 0.24840 0.28889 Eigenvalues --- 0.28985 0.29653 0.32701 0.33520 0.33649 Eigenvalues --- 0.33783 0.33894 0.33903 0.34054 0.34066 Eigenvalues --- 0.34081 0.34117 0.34144 0.34190 0.34688 Eigenvectors required to have negative eigenvalues: D13 D10 D15 D12 D16 1 0.34232 0.33905 0.33612 0.33285 0.32682 D14 D11 D18 D17 D3 1 0.32580 0.32253 0.32061 0.31029 -0.05745 RFO step: Lambda0=3.460652961D-08 Lambda=-5.93553676D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202753 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90507 0.00001 0.00000 0.00003 0.00003 2.90510 R2 2.07221 0.00008 0.00000 0.00022 0.00022 2.07243 R3 2.07545 -0.00003 0.00000 -0.00010 -0.00010 2.07535 R4 2.07286 -0.00003 0.00000 -0.00005 -0.00005 2.07282 R5 2.96154 -0.00006 0.00000 0.00002 0.00002 2.96155 R6 2.90437 0.00043 0.00000 0.00133 0.00133 2.90571 R7 2.07706 -0.00004 0.00000 -0.00013 -0.00013 2.07693 R8 2.89893 0.00063 0.00000 0.00205 0.00205 2.90098 R9 2.07538 0.00001 0.00000 0.00001 0.00001 2.07539 R10 2.07425 0.00001 0.00000 0.00003 0.00003 2.07428 R11 2.07185 -0.00005 0.00000 -0.00015 -0.00015 2.07170 R12 2.07042 -0.00003 0.00000 -0.00008 -0.00008 2.07034 R13 2.07065 0.00002 0.00000 0.00006 0.00006 2.07071 R14 2.07223 -0.00003 0.00000 -0.00007 -0.00007 2.07216 R15 2.07248 -0.00002 0.00000 -0.00005 -0.00005 2.07243 R16 2.06999 0.00000 0.00000 0.00001 0.00001 2.06999 A1 1.94153 0.00018 0.00000 0.00119 0.00119 1.94271 A2 1.93450 -0.00009 0.00000 -0.00079 -0.00079 1.93372 A3 1.94624 -0.00004 0.00000 -0.00009 -0.00009 1.94615 A4 1.87755 -0.00003 0.00000 -0.00006 -0.00006 1.87749 A5 1.88172 -0.00005 0.00000 -0.00010 -0.00010 1.88162 A6 1.87941 0.00003 0.00000 -0.00017 -0.00017 1.87924 A7 1.93216 -0.00018 0.00000 -0.00089 -0.00089 1.93127 A8 1.92018 0.00025 0.00000 0.00156 0.00156 1.92175 A9 1.86835 -0.00005 0.00000 -0.00089 -0.00089 1.86746 A10 2.00488 -0.00007 0.00000 -0.00019 -0.00019 2.00469 A11 1.87317 0.00005 0.00000 -0.00012 -0.00012 1.87305 A12 1.85808 -0.00001 0.00000 0.00046 0.00046 1.85853 A13 2.05097 -0.00016 0.00000 -0.00069 -0.00069 2.05028 A14 1.89595 -0.00007 0.00000 -0.00095 -0.00095 1.89500 A15 1.89988 -0.00008 0.00000 -0.00094 -0.00094 1.89894 A16 1.88137 0.00017 0.00000 0.00139 0.00139 1.88276 A17 1.88635 0.00019 0.00000 0.00164 0.00164 1.88800 A18 1.83784 -0.00004 0.00000 -0.00042 -0.00042 1.83742 A19 1.91984 0.00009 0.00000 0.00058 0.00058 1.92042 A20 1.95737 0.00009 0.00000 0.00052 0.00052 1.95789 A21 1.95525 0.00014 0.00000 0.00081 0.00081 1.95606 A22 1.87445 -0.00010 0.00000 -0.00069 -0.00069 1.87376 A23 1.87405 -0.00011 0.00000 -0.00054 -0.00054 1.87352 A24 1.87908 -0.00013 0.00000 -0.00081 -0.00081 1.87827 A25 1.92091 0.00007 0.00000 0.00042 0.00042 1.92133 A26 1.95144 -0.00003 0.00000 -0.00034 -0.00034 1.95110 A27 1.95672 0.00020 0.00000 0.00127 0.00127 1.95799 A28 1.87416 -0.00004 0.00000 -0.00044 -0.00044 1.87371 A29 1.87581 -0.00011 0.00000 -0.00039 -0.00039 1.87542 A30 1.88123 -0.00010 0.00000 -0.00061 -0.00061 1.88062 D1 -0.97454 0.00001 0.00000 0.00113 0.00113 -0.97341 D2 3.07390 0.00004 0.00000 0.00085 0.00085 3.07475 D3 1.06177 -0.00005 0.00000 -0.00000 -0.00000 1.06177 D4 1.11364 0.00003 0.00000 0.00131 0.00131 1.11495 D5 -1.12110 0.00006 0.00000 0.00103 0.00103 -1.12007 D6 -3.13323 -0.00003 0.00000 0.00018 0.00018 -3.13306 D7 -3.07589 -0.00002 0.00000 0.00050 0.00050 -3.07539 D8 0.97255 0.00001 0.00000 0.00022 0.00022 0.97277 D9 -1.03958 -0.00008 0.00000 -0.00063 -0.00063 -1.04021 D10 -2.13181 -0.00007 0.00000 -0.00165 -0.00165 -2.13346 D11 0.00848 -0.00002 0.00000 -0.00108 -0.00108 0.00741 D12 2.00106 -0.00015 0.00000 -0.00256 -0.00256 1.99850 D13 0.05597 0.00007 0.00000 -0.00042 -0.00042 0.05555 D14 2.19626 0.00012 0.00000 0.00016 0.00016 2.19642 D15 -2.09435 -0.00000 0.00000 -0.00132 -0.00132 -2.09567 D16 2.11805 0.00005 0.00000 -0.00004 -0.00004 2.11801 D17 -2.02485 0.00011 0.00000 0.00053 0.00053 -2.02431 D18 -0.03227 -0.00002 0.00000 -0.00095 -0.00095 -0.03322 D19 -1.00211 -0.00002 0.00000 0.00211 0.00211 -1.00000 D20 1.07924 -0.00005 0.00000 0.00162 0.00162 1.08085 D21 -3.08896 -0.00006 0.00000 0.00149 0.00149 -3.08747 D22 3.08707 0.00006 0.00000 0.00215 0.00215 3.08922 D23 -1.11477 0.00003 0.00000 0.00166 0.00166 -1.11311 D24 1.00022 0.00003 0.00000 0.00154 0.00154 1.00175 D25 1.01651 0.00004 0.00000 0.00210 0.00210 1.01861 D26 3.09786 0.00001 0.00000 0.00161 0.00161 3.09947 D27 -1.07034 0.00001 0.00000 0.00148 0.00148 -1.06885 D28 3.12865 -0.00000 0.00000 -0.00335 -0.00335 3.12530 D29 -1.06971 -0.00001 0.00000 -0.00349 -0.00349 -1.07321 D30 1.04569 -0.00002 0.00000 -0.00359 -0.00359 1.04210 D31 0.98092 0.00006 0.00000 -0.00274 -0.00274 0.97819 D32 3.06575 0.00005 0.00000 -0.00288 -0.00288 3.06287 D33 -1.10203 0.00005 0.00000 -0.00298 -0.00298 -1.10501 D34 -0.99737 -0.00007 0.00000 -0.00375 -0.00375 -1.00112 D35 1.08745 -0.00008 0.00000 -0.00389 -0.00389 1.08356 D36 -3.08033 -0.00008 0.00000 -0.00399 -0.00399 -3.08432 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.007203 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-2.950424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005537 0.006325 -0.003412 2 6 0 -0.014281 -0.028775 1.533473 3 6 0 1.448812 -0.017364 2.094990 4 6 0 1.868900 -1.183525 3.000658 5 6 0 -0.888460 -1.191913 2.030703 6 1 0 2.913994 -1.062140 3.308730 7 1 0 1.263642 -1.238040 3.912236 8 1 0 1.788733 -2.150266 2.491045 9 1 0 2.147969 0.021151 1.248914 10 1 0 1.609158 0.918632 2.645503 11 1 0 0.557375 0.869268 -0.379150 12 1 0 0.463819 -0.898857 -0.411399 13 1 0 -1.022496 0.066301 -0.410057 14 1 0 -0.502302 0.895548 1.873186 15 1 0 -1.906063 -1.094505 1.633968 16 1 0 -0.500198 -2.162997 1.700613 17 1 0 -0.962693 -1.215823 3.123317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537310 0.000000 3 C 2.553230 1.567187 0.000000 4 C 3.735464 2.651877 1.535135 0.000000 5 C 2.520506 1.537633 2.616589 2.922998 0.000000 6 H 4.542639 3.576895 2.170595 1.096296 4.013584 7 H 4.300181 2.958703 2.196979 1.095575 2.858993 8 H 3.754011 2.944236 2.195831 1.095773 2.880576 9 H 2.491210 2.181466 1.098248 2.144232 3.361937 10 H 3.233619 2.183975 1.097663 2.147711 3.327233 11 H 1.096685 2.188926 2.775274 4.166192 3.485154 12 H 1.098227 2.183609 2.833589 3.701002 2.806849 13 H 1.096888 2.191539 3.519889 4.642759 2.749250 14 H 2.135208 1.099065 2.165514 3.349080 2.128715 15 H 2.739496 2.173641 3.553584 4.015733 1.096541 16 H 2.802561 2.195211 2.925391 2.874388 1.096682 17 H 3.490877 2.199129 2.882553 2.834432 1.095394 6 7 8 9 10 6 H 0.000000 7 H 1.766018 0.000000 8 H 1.766024 1.768520 0.000000 9 H 2.450135 3.075854 2.527250 0.000000 10 H 2.462910 2.524921 3.078025 1.745350 0.000000 11 H 4.783770 4.832758 4.344173 2.428967 3.202688 12 H 4.457508 4.410054 3.427185 2.537600 3.736270 13 H 5.531610 5.060627 4.607881 3.578557 4.121712 14 H 4.190992 3.439256 3.861033 2.859759 2.248392 15 H 5.102826 3.906167 3.937096 4.222337 4.175249 16 H 3.931238 2.976232 2.421600 3.462271 3.852095 17 H 3.884160 2.362087 2.973768 3.836627 3.376184 11 12 13 14 15 11 H 0.000000 12 H 1.770892 0.000000 13 H 1.772485 1.772191 0.000000 14 H 2.489301 3.061471 2.484241 0.000000 15 H 3.738659 3.136581 2.511215 2.447056 0.000000 16 H 3.826030 2.643477 3.114080 3.063411 1.767080 17 H 4.350343 3.824868 3.759275 2.496533 1.767152 16 17 16 H 0.000000 17 H 1.770628 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.679835 -0.764239 0.329970 2 6 0 -0.576983 -0.013104 -0.433468 3 6 0 0.791838 -0.766233 -0.310194 4 6 0 1.974711 0.007928 0.288240 5 6 0 -0.544618 1.461819 -0.000028 6 1 0 2.860988 -0.635825 0.332531 7 1 0 2.238784 0.886965 -0.309960 8 1 0 1.768655 0.350743 1.308406 9 1 0 0.640392 -1.670550 0.294310 10 1 0 1.087046 -1.128403 -1.303446 11 1 0 -1.765476 -1.802478 -0.012729 12 1 0 -1.462620 -0.787189 1.406257 13 1 0 -2.657878 -0.285572 0.197786 14 1 0 -0.859668 -0.019946 -1.495535 15 1 0 -1.524201 1.925165 -0.167747 16 1 0 -0.310855 1.567758 1.066200 17 1 0 0.194150 2.042303 -0.563187 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7628415 3.4937317 2.6747471 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9431197152 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.69D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000227 -0.000100 0.000541 Ang= 0.07 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) = -197.762907372 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 0.000023083 -0.000064610 0.000035757 2 6 -0.000146930 0.000020468 -0.000019492 3 6 0.000098267 -0.000025724 0.000020371 4 6 0.000012903 0.000036620 -0.000034387 5 6 0.000018295 0.000027480 -0.000037425 6 1 0.000007087 -0.000001972 0.000003930 7 1 -0.000020949 0.000024035 -0.000008571 8 1 0.000003211 0.000027693 -0.000009663 9 1 -0.000010136 -0.000019742 0.000015340 10 1 -0.000017388 -0.000034924 0.000030458 11 1 -0.000019493 0.000000531 0.000027024 12 1 0.000012084 -0.000008109 -0.000032069 13 1 -0.000002218 -0.000011145 -0.000003480 14 1 0.000032307 0.000016226 0.000036618 15 1 -0.000005519 -0.000003792 -0.000004101 16 1 -0.000005077 -0.000002955 -0.000008433 17 1 0.000020476 0.000019922 -0.000011876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146930 RMS 0.000033065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092580 RMS 0.000022604 Search for a saddle point. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00419 0.00010 0.00235 0.00617 0.03133 Eigenvalues --- 0.03410 0.04680 0.04963 0.05146 0.05353 Eigenvalues --- 0.05395 0.05455 0.05488 0.05497 0.05552 Eigenvalues --- 0.09179 0.12472 0.15961 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16033 0.16207 Eigenvalues --- 0.16369 0.17753 0.18045 0.25326 0.28883 Eigenvalues --- 0.28995 0.30258 0.33193 0.33527 0.33660 Eigenvalues --- 0.33787 0.33901 0.33909 0.34058 0.34067 Eigenvalues --- 0.34105 0.34137 0.34141 0.34192 0.35353 Eigenvectors required to have negative eigenvalues: D13 D10 D16 D14 D15 1 0.34254 0.33076 0.32938 0.32782 0.32754 D11 D12 D17 D18 D35 1 0.31604 0.31576 0.31466 0.31437 0.06311 RFO step: Lambda0=5.065267053D-08 Lambda=-4.27651230D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00420841 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90510 -0.00003 0.00000 -0.00024 -0.00024 2.90486 R2 2.07243 -0.00002 0.00000 -0.00016 -0.00016 2.07227 R3 2.07535 0.00002 0.00000 0.00021 0.00021 2.07555 R4 2.07282 0.00000 0.00000 0.00003 0.00003 2.07285 R5 2.96155 0.00007 0.00000 0.00065 0.00065 2.96221 R6 2.90571 -0.00007 0.00000 -0.00075 -0.00075 2.90496 R7 2.07693 0.00001 0.00000 0.00009 0.00009 2.07703 R8 2.90098 -0.00009 0.00000 -0.00092 -0.00092 2.90006 R9 2.07539 -0.00002 0.00000 -0.00016 -0.00016 2.07523 R10 2.07428 -0.00002 0.00000 -0.00016 -0.00016 2.07412 R11 2.07170 0.00001 0.00000 0.00006 0.00006 2.07176 R12 2.07034 0.00000 0.00000 0.00007 0.00007 2.07041 R13 2.07071 -0.00002 0.00000 -0.00013 -0.00013 2.07058 R14 2.07216 0.00001 0.00000 0.00004 0.00004 2.07220 R15 2.07243 0.00000 0.00000 0.00006 0.00006 2.07249 R16 2.06999 -0.00001 0.00000 -0.00006 -0.00006 2.06993 A1 1.94271 -0.00004 0.00000 -0.00072 -0.00072 1.94200 A2 1.93372 0.00004 0.00000 0.00092 0.00092 1.93464 A3 1.94615 0.00000 0.00000 -0.00003 -0.00003 1.94612 A4 1.87749 0.00000 0.00000 0.00007 0.00007 1.87756 A5 1.88162 0.00001 0.00000 -0.00008 -0.00008 1.88154 A6 1.87924 -0.00002 0.00000 -0.00017 -0.00017 1.87907 A7 1.93127 -0.00000 0.00000 0.00000 0.00000 1.93128 A8 1.92175 -0.00004 0.00000 -0.00023 -0.00023 1.92151 A9 1.86746 0.00003 0.00000 0.00097 0.00097 1.86843 A10 2.00469 0.00003 0.00000 0.00010 0.00010 2.00478 A11 1.87305 -0.00003 0.00000 -0.00089 -0.00089 1.87215 A12 1.85853 0.00001 0.00000 0.00012 0.00012 1.85866 A13 2.05028 0.00001 0.00000 -0.00017 -0.00017 2.05012 A14 1.89500 0.00001 0.00000 0.00023 0.00023 1.89523 A15 1.89894 -0.00000 0.00000 0.00007 0.00007 1.89901 A16 1.88276 -0.00001 0.00000 -0.00026 -0.00026 1.88251 A17 1.88800 -0.00002 0.00000 -0.00023 -0.00023 1.88777 A18 1.83742 0.00002 0.00000 0.00041 0.00041 1.83783 A19 1.92042 0.00002 0.00000 0.00015 0.00015 1.92057 A20 1.95789 -0.00004 0.00000 -0.00057 -0.00057 1.95732 A21 1.95606 -0.00002 0.00000 -0.00040 -0.00040 1.95566 A22 1.87376 0.00002 0.00000 0.00034 0.00034 1.87409 A23 1.87352 0.00000 0.00000 0.00009 0.00009 1.87361 A24 1.87827 0.00003 0.00000 0.00045 0.00045 1.87871 A25 1.92133 0.00001 0.00000 -0.00011 -0.00011 1.92122 A26 1.95110 0.00001 0.00000 0.00037 0.00037 1.95148 A27 1.95799 -0.00004 0.00000 -0.00073 -0.00073 1.95726 A28 1.87371 -0.00001 0.00000 -0.00007 -0.00007 1.87365 A29 1.87542 0.00002 0.00000 0.00026 0.00026 1.87569 A30 1.88062 0.00002 0.00000 0.00030 0.00030 1.88092 D1 -0.97341 -0.00001 0.00000 -0.00167 -0.00167 -0.97509 D2 3.07475 -0.00001 0.00000 -0.00162 -0.00162 3.07313 D3 1.06177 -0.00002 0.00000 -0.00218 -0.00218 1.05959 D4 1.11495 -0.00000 0.00000 -0.00145 -0.00145 1.11350 D5 -1.12007 -0.00001 0.00000 -0.00140 -0.00140 -1.12147 D6 -3.13306 -0.00001 0.00000 -0.00195 -0.00195 -3.13501 D7 -3.07539 0.00001 0.00000 -0.00106 -0.00106 -3.07645 D8 0.97277 -0.00000 0.00000 -0.00101 -0.00101 0.97176 D9 -1.04021 -0.00001 0.00000 -0.00157 -0.00157 -1.04178 D10 -2.13346 0.00002 0.00000 0.00113 0.00113 -2.13233 D11 0.00741 0.00001 0.00000 0.00085 0.00085 0.00826 D12 1.99850 0.00004 0.00000 0.00150 0.00150 2.00000 D13 0.05555 -0.00001 0.00000 0.00089 0.00089 0.05644 D14 2.19642 -0.00002 0.00000 0.00062 0.00062 2.19703 D15 -2.09567 0.00001 0.00000 0.00126 0.00126 -2.09442 D16 2.11801 -0.00001 0.00000 0.00048 0.00048 2.11849 D17 -2.02431 -0.00001 0.00000 0.00021 0.00021 -2.02410 D18 -0.03322 0.00001 0.00000 0.00085 0.00085 -0.03237 D19 -1.00000 -0.00002 0.00000 0.00461 0.00461 -0.99539 D20 1.08085 -0.00001 0.00000 0.00470 0.00470 1.08555 D21 -3.08747 -0.00001 0.00000 0.00483 0.00483 -3.08264 D22 3.08922 -0.00000 0.00000 0.00473 0.00473 3.09395 D23 -1.11311 -0.00000 0.00000 0.00481 0.00481 -1.10830 D24 1.00175 -0.00000 0.00000 0.00494 0.00494 1.00670 D25 1.01861 0.00001 0.00000 0.00570 0.00570 1.02431 D26 3.09947 0.00001 0.00000 0.00579 0.00579 3.10526 D27 -1.06885 0.00001 0.00000 0.00592 0.00592 -1.06294 D28 3.12530 0.00001 0.00000 -0.01077 -0.01077 3.11452 D29 -1.07321 0.00001 0.00000 -0.01061 -0.01061 -1.08382 D30 1.04210 0.00000 0.00000 -0.01073 -0.01073 1.03137 D31 0.97819 0.00000 0.00000 -0.01075 -0.01075 0.96744 D32 3.06287 0.00000 0.00000 -0.01059 -0.01059 3.05228 D33 -1.10501 -0.00000 0.00000 -0.01071 -0.01071 -1.11572 D34 -1.00112 -0.00000 0.00000 -0.01099 -0.01099 -1.01211 D35 1.08356 0.00000 0.00000 -0.01083 -0.01083 1.07273 D36 -3.08432 -0.00000 0.00000 -0.01095 -0.01095 -3.09526 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018036 0.001800 NO RMS Displacement 0.004209 0.001200 NO Predicted change in Energy=-1.884973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005210 0.006164 -0.003132 2 6 0 -0.014619 -0.028966 1.533623 3 6 0 1.448541 -0.016953 2.095918 4 6 0 1.868827 -1.183470 3.000207 5 6 0 -0.888323 -1.192313 2.029976 6 1 0 2.916941 -1.067596 3.300140 7 1 0 1.269829 -1.232506 3.916266 8 1 0 1.779189 -2.150391 2.492664 9 1 0 2.148181 0.022754 1.250407 10 1 0 1.607814 0.918320 2.647798 11 1 0 0.556186 0.870439 -0.377821 12 1 0 0.465912 -0.897885 -0.411886 13 1 0 -1.022094 0.064642 -0.410229 14 1 0 -0.502586 0.895137 1.874173 15 1 0 -1.904476 -1.097756 1.628804 16 1 0 -0.497074 -2.163650 1.704073 17 1 0 -0.966666 -1.212952 3.122336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537185 0.000000 3 C 2.553416 1.567532 0.000000 4 C 3.734606 2.651625 1.534647 0.000000 5 C 2.519873 1.537238 2.616629 2.922892 0.000000 6 H 4.539111 3.576783 2.170300 1.096326 4.013590 7 H 4.303685 2.962314 2.196173 1.095612 2.866587 8 H 3.750174 2.939039 2.195061 1.095706 2.871865 9 H 2.491732 2.181878 1.098163 2.143552 3.362212 10 H 3.234394 2.184268 1.097577 2.147054 3.326736 11 H 1.096599 2.188234 2.775454 4.165650 3.484112 12 H 1.098336 2.184247 2.833845 3.700285 2.807727 13 H 1.096905 2.191422 3.520151 4.641797 2.748169 14 H 2.135867 1.099115 2.165174 3.348456 2.128501 15 H 2.736616 2.173231 3.553738 4.015708 1.096562 16 H 2.804384 2.195152 2.923571 2.870227 1.096715 17 H 3.489869 2.198232 2.883951 2.838275 1.095360 6 7 8 9 10 6 H 0.000000 7 H 1.766291 0.000000 8 H 1.766053 1.768785 0.000000 9 H 2.445662 3.074734 2.530201 0.000000 10 H 2.466420 2.519781 3.077405 1.745491 0.000000 11 H 4.780851 4.834340 4.342906 2.429844 3.203527 12 H 4.451458 4.414879 3.424891 2.537878 3.736871 13 H 5.528544 5.064984 4.602211 3.579122 4.122707 14 H 4.192716 3.440707 3.855421 2.859494 2.247848 15 H 5.102974 3.914953 3.927300 4.221702 4.176014 16 H 3.924827 2.980398 2.409030 3.461727 3.849638 17 H 3.890392 2.373314 2.969006 3.838407 3.375716 11 12 13 14 15 11 H 0.000000 12 H 1.770954 0.000000 13 H 1.772379 1.772181 0.000000 14 H 2.488591 3.062513 2.485579 0.000000 15 H 3.735666 3.134184 2.507474 2.448903 0.000000 16 H 3.827445 2.647034 3.116281 3.063518 1.767081 17 H 4.348643 3.826522 3.756905 2.493456 1.767313 16 17 16 H 0.000000 17 H 1.770822 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.679189 -0.764691 0.330128 2 6 0 -0.576998 -0.013111 -0.433573 3 6 0 0.792517 -0.765756 -0.310654 4 6 0 1.974279 0.008446 0.288672 5 6 0 -0.545435 1.461377 0.000003 6 1 0 2.858134 -0.637923 0.342865 7 1 0 2.244310 0.882108 -0.314788 8 1 0 1.763215 0.359252 1.305018 9 1 0 0.641741 -1.670584 0.293097 10 1 0 1.088408 -1.126467 -1.304139 11 1 0 -1.764993 -1.802289 -0.014196 12 1 0 -1.461746 -0.789319 1.406443 13 1 0 -2.657313 -0.285842 0.199068 14 1 0 -0.858848 -0.020014 -1.495913 15 1 0 -1.526737 1.922799 -0.163049 16 1 0 -0.306825 1.567894 1.065134 17 1 0 0.189603 2.042795 -0.566994 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7637611 3.4942238 2.6755680 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9585764071 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.68D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000113 0.000048 -0.000181 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) = -197.762904542 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 0.000029928 0.000047877 -0.000026528 2 6 0.000094163 0.000068083 0.000031563 3 6 -0.000041977 0.000042292 -0.000109207 4 6 0.000017623 -0.000083388 0.000070206 5 6 -0.000042527 -0.000065962 0.000061988 6 1 -0.000033384 0.000012421 0.000056980 7 1 -0.000030991 -0.000071834 -0.000018255 8 1 0.000072640 -0.000023347 0.000031596 9 1 -0.000036076 0.000026228 -0.000072383 10 1 0.000019266 0.000039835 -0.000005166 11 1 0.000021563 0.000019522 -0.000062935 12 1 -0.000006729 0.000034019 0.000070849 13 1 0.000004009 -0.000003063 0.000004953 14 1 -0.000027026 -0.000012000 -0.000106104 15 1 -0.000008278 0.000000019 0.000045502 16 1 -0.000044031 0.000039683 -0.000010766 17 1 0.000011827 -0.000070385 0.000037708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109207 RMS 0.000048215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217360 RMS 0.000046478 Search for a saddle point. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00434 0.00216 0.00406 0.00667 0.02954 Eigenvalues --- 0.03381 0.04665 0.04914 0.05093 0.05354 Eigenvalues --- 0.05388 0.05463 0.05488 0.05500 0.05550 Eigenvalues --- 0.09178 0.12472 0.15949 0.15996 0.15996 Eigenvalues --- 0.15999 0.16000 0.16007 0.16036 0.16238 Eigenvalues --- 0.16402 0.17787 0.18143 0.25485 0.28883 Eigenvalues --- 0.29003 0.30332 0.33339 0.33533 0.33672 Eigenvalues --- 0.33791 0.33905 0.33922 0.34061 0.34067 Eigenvalues --- 0.34107 0.34141 0.34144 0.34194 0.35857 Eigenvectors required to have negative eigenvalues: D10 D13 D16 D12 D15 1 0.34116 0.34064 0.32940 0.32818 0.32766 D11 D14 D18 D17 D1 1 0.31803 0.31751 0.31642 0.30627 -0.07043 RFO step: Lambda0=1.690463359D-07 Lambda=-5.99181717D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443063 RMS(Int)= 0.00001701 Iteration 2 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90486 0.00002 0.00000 0.00016 0.00016 2.90502 R2 2.07227 0.00005 0.00000 0.00012 0.00012 2.07239 R3 2.07555 -0.00006 0.00000 -0.00015 -0.00015 2.07540 R4 2.07285 -0.00001 0.00000 -0.00003 -0.00003 2.07282 R5 2.96221 -0.00005 0.00000 -0.00039 -0.00039 2.96181 R6 2.90496 0.00016 0.00000 0.00058 0.00058 2.90554 R7 2.07703 -0.00003 0.00000 -0.00006 -0.00006 2.07696 R8 2.90006 0.00022 0.00000 0.00068 0.00068 2.90074 R9 2.07523 0.00003 0.00000 0.00012 0.00012 2.07534 R10 2.07412 0.00003 0.00000 0.00012 0.00012 2.07424 R11 2.07176 -0.00002 0.00000 -0.00004 -0.00004 2.07172 R12 2.07041 0.00000 0.00000 -0.00006 -0.00006 2.07034 R13 2.07058 0.00000 0.00000 0.00007 0.00007 2.07066 R14 2.07220 -0.00001 0.00000 -0.00003 -0.00003 2.07217 R15 2.07249 -0.00005 0.00000 -0.00006 -0.00006 2.07243 R16 2.06993 0.00004 0.00000 0.00003 0.00003 2.06995 A1 1.94200 0.00009 0.00000 0.00052 0.00052 1.94252 A2 1.93464 -0.00009 0.00000 -0.00067 -0.00067 1.93397 A3 1.94612 -0.00000 0.00000 0.00001 0.00001 1.94612 A4 1.87756 -0.00000 0.00000 -0.00004 -0.00004 1.87752 A5 1.88154 -0.00002 0.00000 0.00004 0.00004 1.88158 A6 1.87907 0.00003 0.00000 0.00014 0.00014 1.87921 A7 1.93128 -0.00003 0.00000 -0.00022 -0.00022 1.93106 A8 1.92151 0.00009 0.00000 -0.00002 -0.00002 1.92149 A9 1.86843 -0.00004 0.00000 -0.00049 -0.00049 1.86794 A10 2.00478 -0.00005 0.00000 -0.00001 -0.00001 2.00477 A11 1.87215 0.00004 0.00000 0.00066 0.00066 1.87281 A12 1.85866 -0.00001 0.00000 0.00008 0.00008 1.85873 A13 2.05012 0.00000 0.00000 0.00031 0.00031 2.05042 A14 1.89523 -0.00002 0.00000 -0.00014 -0.00014 1.89509 A15 1.89901 -0.00003 0.00000 -0.00025 -0.00025 1.89875 A16 1.88251 0.00004 0.00000 0.00025 0.00025 1.88276 A17 1.88777 0.00002 0.00000 -0.00008 -0.00008 1.88769 A18 1.83783 -0.00000 0.00000 -0.00013 -0.00013 1.83770 A19 1.92057 0.00001 0.00000 -0.00006 -0.00006 1.92052 A20 1.95732 0.00003 0.00000 0.00033 0.00033 1.95766 A21 1.95566 0.00007 0.00000 0.00031 0.00031 1.95597 A22 1.87409 -0.00003 0.00000 -0.00025 -0.00025 1.87384 A23 1.87361 -0.00004 0.00000 -0.00005 -0.00005 1.87356 A24 1.87871 -0.00006 0.00000 -0.00033 -0.00033 1.87838 A25 1.92122 0.00002 0.00000 0.00014 0.00014 1.92136 A26 1.95148 -0.00001 0.00000 -0.00033 -0.00033 1.95115 A27 1.95726 0.00006 0.00000 0.00055 0.00055 1.95781 A28 1.87365 -0.00001 0.00000 0.00004 0.00004 1.87368 A29 1.87569 -0.00003 0.00000 -0.00019 -0.00019 1.87550 A30 1.88092 -0.00003 0.00000 -0.00023 -0.00023 1.88069 D1 -0.97509 -0.00000 0.00000 0.00111 0.00111 -0.97398 D2 3.07313 0.00002 0.00000 0.00131 0.00131 3.07444 D3 1.05959 0.00001 0.00000 0.00150 0.00150 1.06109 D4 1.11350 -0.00001 0.00000 0.00097 0.00097 1.11447 D5 -1.12147 0.00001 0.00000 0.00117 0.00117 -1.12030 D6 -3.13501 0.00000 0.00000 0.00136 0.00136 -3.13366 D7 -3.07645 -0.00003 0.00000 0.00070 0.00070 -3.07575 D8 0.97176 -0.00001 0.00000 0.00090 0.00090 0.97267 D9 -1.04178 -0.00002 0.00000 0.00109 0.00109 -1.04069 D10 -2.13233 -0.00004 0.00000 -0.00294 -0.00294 -2.13527 D11 0.00826 0.00000 0.00000 -0.00249 -0.00249 0.00577 D12 2.00000 -0.00003 0.00000 -0.00285 -0.00285 1.99715 D13 0.05644 0.00002 0.00000 -0.00317 -0.00317 0.05327 D14 2.19703 0.00005 0.00000 -0.00272 -0.00272 2.19432 D15 -2.09442 0.00002 0.00000 -0.00307 -0.00307 -2.09749 D16 2.11849 0.00000 0.00000 -0.00262 -0.00262 2.11587 D17 -2.02410 0.00004 0.00000 -0.00217 -0.00217 -2.02627 D18 -0.03237 0.00001 0.00000 -0.00253 -0.00253 -0.03489 D19 -0.99539 -0.00002 0.00000 -0.00507 -0.00507 -1.00046 D20 1.08555 -0.00003 0.00000 -0.00514 -0.00514 1.08041 D21 -3.08264 -0.00003 0.00000 -0.00528 -0.00528 -3.08792 D22 3.09395 -0.00001 0.00000 -0.00474 -0.00474 3.08921 D23 -1.10830 -0.00002 0.00000 -0.00481 -0.00481 -1.11311 D24 1.00670 -0.00003 0.00000 -0.00495 -0.00495 1.00175 D25 1.02431 -0.00003 0.00000 -0.00561 -0.00561 1.01870 D26 3.10526 -0.00004 0.00000 -0.00569 -0.00569 3.09957 D27 -1.06294 -0.00004 0.00000 -0.00583 -0.00583 -1.06876 D28 3.11452 0.00006 0.00000 0.01151 0.01151 3.12603 D29 -1.08382 0.00005 0.00000 0.01137 0.01137 -1.07245 D30 1.03137 0.00005 0.00000 0.01141 0.01141 1.04278 D31 0.96744 0.00005 0.00000 0.01126 0.01126 0.97870 D32 3.05228 0.00004 0.00000 0.01112 0.01112 3.06340 D33 -1.11572 0.00004 0.00000 0.01116 0.01116 -1.10456 D34 -1.01211 0.00003 0.00000 0.01133 0.01133 -1.00078 D35 1.07273 0.00002 0.00000 0.01119 0.01119 1.08392 D36 -3.09526 0.00002 0.00000 0.01122 0.01122 -3.08404 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.017708 0.001800 NO RMS Displacement 0.004431 0.001200 NO Predicted change in Energy=-2.911375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005885 0.006767 -0.003302 2 6 0 -0.014311 -0.028921 1.533531 3 6 0 1.449153 -0.017955 2.094475 4 6 0 1.868839 -1.183078 3.001445 5 6 0 -0.888316 -1.192358 2.030091 6 1 0 2.913944 -1.061696 3.309511 7 1 0 1.263352 -1.236190 3.912960 8 1 0 1.788368 -2.150320 2.492896 9 1 0 2.148050 0.019068 1.248147 10 1 0 1.610141 0.918460 2.644044 11 1 0 0.556640 0.870121 -0.378611 12 1 0 0.463644 -0.898039 -0.412001 13 1 0 -1.022949 0.066699 -0.409697 14 1 0 -0.501938 0.895274 1.874210 15 1 0 -1.906084 -1.094576 1.633856 16 1 0 -0.500276 -2.163213 1.699058 17 1 0 -0.962003 -1.217024 3.122705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537271 0.000000 3 C 2.553119 1.567324 0.000000 4 C 3.736151 2.651999 1.535006 0.000000 5 C 2.520173 1.537544 2.616702 2.923271 0.000000 6 H 4.543319 3.577066 2.170558 1.096305 4.013872 7 H 4.300350 2.958310 2.196703 1.095579 2.859509 8 H 3.755446 2.944548 2.195629 1.095744 2.880367 9 H 2.491126 2.181639 1.098225 2.144101 3.361325 10 H 3.232827 2.183945 1.097641 2.147353 3.327879 11 H 1.096664 2.188733 2.775142 4.166806 3.484762 12 H 1.098256 2.183782 2.833408 3.702355 2.806820 13 H 1.096890 2.191490 3.519848 4.643303 2.748803 14 H 2.135548 1.099081 2.165470 3.348251 2.128801 15 H 2.739343 2.173590 3.553717 4.015990 1.096548 16 H 2.802011 2.195168 2.925536 2.875687 1.096685 17 H 3.490522 2.198905 2.882482 2.833641 1.095373 6 7 8 9 10 6 H 0.000000 7 H 1.766084 0.000000 8 H 1.766036 1.768574 0.000000 9 H 2.450279 3.075645 2.526859 0.000000 10 H 2.462472 2.524465 3.077665 1.745504 0.000000 11 H 4.784459 4.832553 4.345776 2.429654 3.201351 12 H 4.458745 4.411254 3.429509 2.536612 3.735444 13 H 5.532170 5.060637 4.609091 3.578540 4.121164 14 H 4.190235 3.437424 3.860559 2.860442 2.248124 15 H 5.103095 3.906366 3.937197 4.221964 4.175720 16 H 3.932403 2.978442 2.422444 3.461113 3.852735 17 H 3.883554 2.361584 2.971909 3.835925 3.377179 11 12 13 14 15 11 H 0.000000 12 H 1.770919 0.000000 13 H 1.772443 1.772198 0.000000 14 H 2.489261 3.061876 2.484797 0.000000 15 H 3.738325 3.136841 2.510896 2.447223 0.000000 16 H 3.825559 2.643176 3.113286 3.063498 1.767070 17 H 4.349904 3.824705 3.758925 2.496438 1.767188 16 17 16 H 0.000000 17 H 1.770659 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.680112 -0.764094 0.329488 2 6 0 -0.576889 -0.013101 -0.433474 3 6 0 0.791851 -0.766487 -0.309111 4 6 0 1.975116 0.008166 0.287582 5 6 0 -0.544854 1.461670 0.000188 6 1 0 2.861389 -0.635588 0.332139 7 1 0 2.238738 0.886395 -0.312010 8 1 0 1.769645 0.352256 1.307405 9 1 0 0.640325 -1.669755 0.296896 10 1 0 1.086799 -1.130055 -1.301905 11 1 0 -1.765767 -1.802184 -0.013590 12 1 0 -1.463466 -0.787402 1.405912 13 1 0 -2.658022 -0.285246 0.196963 14 1 0 -0.858503 -0.019988 -1.495842 15 1 0 -1.524255 1.925119 -0.168350 16 1 0 -0.312054 1.567492 1.066643 17 1 0 0.194491 2.042028 -0.562302 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7652021 3.4932481 2.6742483 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9438488619 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.68D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000007 -0.000018 0.000177 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) = -197.762907486 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.000004813 0.000009337 0.000016036 2 6 -0.000041697 -0.000033574 -0.000022557 3 6 0.000046886 0.000008362 0.000017402 4 6 -0.000011657 0.000003668 -0.000006373 5 6 0.000008219 0.000017930 0.000004980 6 1 -0.000000769 -0.000000446 0.000001982 7 1 -0.000005149 0.000003837 0.000001229 8 1 0.000000238 0.000000512 -0.000001232 9 1 -0.000008199 -0.000003325 0.000003737 10 1 -0.000000871 -0.000000471 -0.000003791 11 1 -0.000007474 0.000005181 -0.000001456 12 1 0.000005297 0.000005187 0.000004749 13 1 -0.000002976 -0.000008615 -0.000006936 14 1 0.000010873 -0.000002301 -0.000004098 15 1 -0.000001924 -0.000001785 0.000001172 16 1 0.000002339 -0.000001431 -0.000004860 17 1 0.000002049 -0.000002068 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046886 RMS 0.000012172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034107 RMS 0.000007150 Search for a saddle point. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00435 0.00266 0.00404 0.00636 0.02857 Eigenvalues --- 0.03398 0.04643 0.04905 0.05069 0.05354 Eigenvalues --- 0.05387 0.05473 0.05488 0.05524 0.05546 Eigenvalues --- 0.09188 0.12473 0.15936 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16008 0.16041 0.16259 Eigenvalues --- 0.16508 0.17918 0.18181 0.25608 0.28879 Eigenvalues --- 0.29011 0.30851 0.33376 0.33544 0.33675 Eigenvalues --- 0.33793 0.33907 0.33937 0.34063 0.34069 Eigenvalues --- 0.34112 0.34144 0.34188 0.34212 0.36027 Eigenvectors required to have negative eigenvalues: D12 D10 D11 D15 D13 1 -0.34807 -0.34724 -0.34522 -0.32729 -0.32646 D18 D16 D14 D17 D6 1 -0.32554 -0.32472 -0.32444 -0.32269 -0.02051 RFO step: Lambda0=2.407246858D-08 Lambda=-5.10411035D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053203 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90502 -0.00001 0.00000 -0.00003 -0.00003 2.90500 R2 2.07239 0.00000 0.00000 0.00000 0.00000 2.07240 R3 2.07540 -0.00000 0.00000 -0.00001 -0.00001 2.07539 R4 2.07282 0.00001 0.00000 0.00001 0.00001 2.07283 R5 2.96181 0.00002 0.00000 0.00007 0.00007 2.96188 R6 2.90554 -0.00002 0.00000 -0.00002 -0.00002 2.90551 R7 2.07696 -0.00001 0.00000 -0.00002 -0.00002 2.07695 R8 2.90074 -0.00001 0.00000 -0.00001 -0.00001 2.90073 R9 2.07534 -0.00001 0.00000 -0.00001 -0.00001 2.07533 R10 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07424 R11 2.07172 -0.00000 0.00000 -0.00000 -0.00000 2.07171 R12 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R13 2.07066 0.00000 0.00000 0.00001 0.00001 2.07066 R14 2.07217 0.00000 0.00000 0.00000 0.00000 2.07218 R15 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 R16 2.06995 0.00000 0.00000 0.00001 0.00001 2.06996 A1 1.94252 0.00000 0.00000 0.00001 0.00001 1.94252 A2 1.93397 -0.00001 0.00000 -0.00003 -0.00003 1.93395 A3 1.94612 0.00001 0.00000 0.00004 0.00004 1.94616 A4 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A5 1.88158 -0.00000 0.00000 -0.00001 -0.00001 1.88157 A6 1.87921 -0.00000 0.00000 -0.00001 -0.00001 1.87920 A7 1.93106 0.00000 0.00000 0.00002 0.00002 1.93108 A8 1.92149 0.00001 0.00000 0.00007 0.00007 1.92156 A9 1.86794 -0.00001 0.00000 -0.00001 -0.00001 1.86793 A10 2.00477 -0.00001 0.00000 -0.00003 -0.00003 2.00474 A11 1.87281 0.00000 0.00000 -0.00004 -0.00004 1.87277 A12 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85872 A13 2.05042 -0.00003 0.00000 -0.00008 -0.00008 2.05035 A14 1.89509 0.00001 0.00000 -0.00003 -0.00003 1.89507 A15 1.89875 0.00001 0.00000 0.00003 0.00003 1.89879 A16 1.88276 0.00001 0.00000 0.00001 0.00001 1.88277 A17 1.88769 0.00001 0.00000 0.00005 0.00005 1.88774 A18 1.83770 -0.00000 0.00000 0.00002 0.00002 1.83772 A19 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A20 1.95766 -0.00001 0.00000 -0.00001 -0.00001 1.95765 A21 1.95597 -0.00000 0.00000 -0.00001 -0.00001 1.95596 A22 1.87384 0.00000 0.00000 0.00001 0.00001 1.87385 A23 1.87356 -0.00000 0.00000 -0.00001 -0.00001 1.87356 A24 1.87838 0.00000 0.00000 0.00000 0.00000 1.87839 A25 1.92136 0.00000 0.00000 -0.00000 -0.00000 1.92136 A26 1.95115 -0.00001 0.00000 -0.00000 -0.00000 1.95115 A27 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A28 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A29 1.87550 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A30 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 D1 -0.97398 -0.00001 0.00000 -0.00067 -0.00067 -0.97465 D2 3.07444 -0.00000 0.00000 -0.00070 -0.00070 3.07374 D3 1.06109 -0.00001 0.00000 -0.00072 -0.00072 1.06037 D4 1.11447 -0.00001 0.00000 -0.00068 -0.00068 1.11379 D5 -1.12030 -0.00000 0.00000 -0.00071 -0.00071 -1.12101 D6 -3.13366 -0.00001 0.00000 -0.00073 -0.00073 -3.13438 D7 -3.07575 -0.00001 0.00000 -0.00069 -0.00069 -3.07644 D8 0.97267 -0.00000 0.00000 -0.00072 -0.00072 0.97194 D9 -1.04069 -0.00001 0.00000 -0.00074 -0.00074 -1.04143 D10 -2.13527 -0.00001 0.00000 0.00081 0.00081 -2.13446 D11 0.00577 -0.00001 0.00000 0.00074 0.00074 0.00652 D12 1.99715 -0.00000 0.00000 0.00078 0.00078 1.99793 D13 0.05327 0.00000 0.00000 0.00091 0.00091 0.05418 D14 2.19432 -0.00000 0.00000 0.00084 0.00084 2.19515 D15 -2.09749 0.00000 0.00000 0.00087 0.00087 -2.09662 D16 2.11587 -0.00000 0.00000 0.00084 0.00084 2.11671 D17 -2.02627 -0.00000 0.00000 0.00077 0.00077 -2.02550 D18 -0.03489 0.00000 0.00000 0.00080 0.00080 -0.03409 D19 -1.00046 0.00000 0.00000 -0.00021 -0.00021 -1.00067 D20 1.08041 0.00000 0.00000 -0.00021 -0.00021 1.08020 D21 -3.08792 -0.00000 0.00000 -0.00020 -0.00020 -3.08813 D22 3.08921 -0.00000 0.00000 -0.00027 -0.00027 3.08893 D23 -1.11311 -0.00000 0.00000 -0.00027 -0.00027 -1.11338 D24 1.00175 -0.00001 0.00000 -0.00027 -0.00027 1.00148 D25 1.01870 0.00000 0.00000 -0.00019 -0.00019 1.01851 D26 3.09957 -0.00000 0.00000 -0.00019 -0.00019 3.09938 D27 -1.06876 -0.00000 0.00000 -0.00019 -0.00019 -1.06895 D28 3.12603 0.00000 0.00000 -0.00014 -0.00014 3.12590 D29 -1.07245 0.00000 0.00000 -0.00013 -0.00013 -1.07257 D30 1.04278 -0.00000 0.00000 -0.00013 -0.00013 1.04264 D31 0.97870 0.00000 0.00000 -0.00005 -0.00005 0.97864 D32 3.06340 0.00000 0.00000 -0.00004 -0.00004 3.06336 D33 -1.10456 0.00000 0.00000 -0.00005 -0.00005 -1.10461 D34 -1.00078 -0.00000 0.00000 -0.00011 -0.00011 -1.00089 D35 1.08392 -0.00000 0.00000 -0.00010 -0.00010 1.08382 D36 -3.08404 -0.00000 0.00000 -0.00010 -0.00010 -3.08414 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002003 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.348425D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005712 0.006486 -0.003325 2 6 0 -0.014330 -0.028826 1.533502 3 6 0 1.449087 -0.017758 2.094668 4 6 0 1.868849 -1.183282 3.001081 5 6 0 -0.888431 -1.192056 2.030338 6 1 0 2.913916 -1.061937 3.309291 7 1 0 1.263291 -1.236928 3.912518 8 1 0 1.788537 -2.150276 2.492029 9 1 0 2.148066 0.019816 1.248441 10 1 0 1.609794 0.918420 2.644717 11 1 0 0.556308 0.870109 -0.378778 12 1 0 0.464471 -0.898118 -0.411706 13 1 0 -1.022749 0.065639 -0.409916 14 1 0 -0.501932 0.895483 1.873881 15 1 0 -1.906218 -1.094222 1.634162 16 1 0 -0.500534 -2.163019 1.699452 17 1 0 -0.962042 -1.216513 3.122964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537257 0.000000 3 C 2.553156 1.567361 0.000000 4 C 3.735771 2.651965 1.535002 0.000000 5 C 2.520215 1.537531 2.616697 2.923185 0.000000 6 H 4.543037 3.577062 2.170563 1.096304 4.013788 7 H 4.300032 2.958300 2.196695 1.095579 2.859112 8 H 3.754697 2.944428 2.195622 1.095747 2.880539 9 H 2.491156 2.181647 1.098218 2.144098 3.361593 10 H 3.233204 2.183999 1.097638 2.147384 3.327566 11 H 1.096665 2.188727 2.775482 4.166849 3.484772 12 H 1.098251 2.183747 2.833092 3.701447 2.807191 13 H 1.096895 2.191508 3.519925 4.642849 2.748577 14 H 2.135522 1.099073 2.165463 3.348499 2.128774 15 H 2.739498 2.173578 3.553718 4.015910 1.096548 16 H 2.801973 2.195157 2.925639 2.875430 1.096686 17 H 3.490556 2.198897 2.882351 2.833709 1.095376 6 7 8 9 10 6 H 0.000000 7 H 1.766088 0.000000 8 H 1.766035 1.768581 0.000000 9 H 2.450269 3.075636 2.526870 0.000000 10 H 2.462561 2.524462 3.077687 1.745512 0.000000 11 H 4.784660 4.832665 4.345417 2.429925 3.202138 12 H 4.457851 4.410421 3.428224 2.536372 3.735410 13 H 5.531841 5.060246 4.608134 3.578592 4.121687 14 H 4.190455 3.437910 3.860700 2.860150 2.248132 15 H 5.103018 3.906029 3.937309 4.222213 4.175439 16 H 3.932230 2.977648 2.422434 3.461685 3.852568 17 H 3.883512 2.361339 2.972487 3.836029 3.376537 11 12 13 14 15 11 H 0.000000 12 H 1.770916 0.000000 13 H 1.772445 1.772189 0.000000 14 H 2.488974 3.061837 2.485080 0.000000 15 H 3.738256 3.137547 2.510787 2.447123 0.000000 16 H 3.825679 2.643519 3.112725 3.063472 1.767071 17 H 4.349893 3.824945 3.758835 2.496485 1.767188 16 17 16 H 0.000000 17 H 1.770664 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.679896 -0.764228 0.329691 2 6 0 -0.576956 -0.013091 -0.433511 3 6 0 0.791936 -0.766345 -0.309564 4 6 0 1.974919 0.008152 0.287880 5 6 0 -0.544898 1.461676 0.000120 6 1 0 2.861315 -0.635447 0.332215 7 1 0 2.238484 0.886824 -0.311088 8 1 0 1.769156 0.351535 1.307885 9 1 0 0.640488 -1.670057 0.295788 10 1 0 1.087077 -1.129140 -1.302580 11 1 0 -1.766003 -1.802116 -0.013888 12 1 0 -1.462593 -0.788160 1.405964 13 1 0 -2.657789 -0.285091 0.198039 14 1 0 -0.858831 -0.019993 -1.495801 15 1 0 -1.524312 1.925118 -0.168365 16 1 0 -0.312032 1.567516 1.066559 17 1 0 0.194408 2.042030 -0.562430 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7643280 3.4934899 2.6745270 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9449949908 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.68D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000075 -0.000011 -0.000027 Ang= -0.01 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) = -197.762907523 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 0.000004114 0.000000362 0.000010400 2 6 -0.000026597 -0.000019536 -0.000009883 3 6 0.000027160 0.000003333 0.000009716 4 6 -0.000006385 0.000002296 -0.000007446 5 6 0.000003877 0.000013343 0.000003094 6 1 -0.000000301 -0.000000098 0.000002524 7 1 -0.000003390 0.000002918 -0.000000230 8 1 0.000000583 0.000001718 -0.000000395 9 1 -0.000005179 0.000001912 0.000001850 10 1 -0.000001878 -0.000002232 0.000001072 11 1 -0.000004933 0.000002841 0.000000496 12 1 0.000004272 0.000001346 -0.000000060 13 1 -0.000000762 -0.000005766 -0.000003108 14 1 0.000007599 0.000002594 -0.000003959 15 1 -0.000001523 -0.000002286 0.000000763 16 1 0.000001547 -0.000001518 -0.000003047 17 1 0.000001796 -0.000001227 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027160 RMS 0.000007329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020250 RMS 0.000004141 Search for a saddle point. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00433 0.00266 0.00347 0.00412 0.02930 Eigenvalues --- 0.03437 0.04606 0.04942 0.05038 0.05354 Eigenvalues --- 0.05384 0.05475 0.05488 0.05541 0.05556 Eigenvalues --- 0.09183 0.12475 0.15922 0.15992 0.15997 Eigenvalues --- 0.16000 0.16000 0.16008 0.16040 0.16265 Eigenvalues --- 0.16578 0.17999 0.18236 0.25303 0.28880 Eigenvalues --- 0.29007 0.30987 0.33367 0.33554 0.33700 Eigenvalues --- 0.33799 0.33906 0.33947 0.34064 0.34069 Eigenvalues --- 0.34111 0.34147 0.34189 0.34226 0.36105 Eigenvectors required to have negative eigenvalues: D10 D12 D11 D13 D15 1 0.34477 0.34314 0.33887 0.33231 0.33068 D16 D18 D14 D17 D1 1 0.32886 0.32723 0.32640 0.32296 -0.02053 RFO step: Lambda0=1.941856068D-09 Lambda=-4.02352807D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041679 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90500 -0.00001 0.00000 -0.00005 -0.00005 2.90495 R2 2.07240 -0.00000 0.00000 0.00000 0.00000 2.07240 R3 2.07539 0.00000 0.00000 -0.00000 -0.00000 2.07539 R4 2.07283 0.00000 0.00000 0.00001 0.00001 2.07285 R5 2.96188 0.00001 0.00000 0.00014 0.00014 2.96202 R6 2.90551 -0.00001 0.00000 -0.00007 -0.00007 2.90544 R7 2.07695 -0.00000 0.00000 -0.00002 -0.00002 2.07693 R8 2.90073 -0.00001 0.00000 -0.00005 -0.00005 2.90068 R9 2.07533 -0.00000 0.00000 -0.00003 -0.00003 2.07531 R10 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07422 R11 2.07171 0.00000 0.00000 0.00000 0.00000 2.07172 R12 2.07034 0.00000 0.00000 0.00001 0.00001 2.07035 R13 2.07066 -0.00000 0.00000 0.00000 0.00000 2.07066 R14 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R15 2.07244 0.00000 0.00000 0.00001 0.00001 2.07245 R16 2.06996 -0.00000 0.00000 -0.00001 -0.00001 2.06995 A1 1.94252 -0.00000 0.00000 0.00000 0.00000 1.94253 A2 1.93395 -0.00000 0.00000 -0.00002 -0.00002 1.93393 A3 1.94616 0.00000 0.00000 0.00005 0.00005 1.94621 A4 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A5 1.88157 -0.00000 0.00000 -0.00002 -0.00002 1.88155 A6 1.87920 -0.00000 0.00000 -0.00002 -0.00002 1.87918 A7 1.93108 0.00000 0.00000 -0.00002 -0.00002 1.93105 A8 1.92156 0.00000 0.00000 0.00009 0.00009 1.92165 A9 1.86793 -0.00000 0.00000 -0.00002 -0.00002 1.86791 A10 2.00474 -0.00001 0.00000 -0.00000 -0.00000 2.00474 A11 1.87277 -0.00000 0.00000 -0.00009 -0.00009 1.87268 A12 1.85872 0.00000 0.00000 0.00003 0.00003 1.85876 A13 2.05035 -0.00002 0.00000 -0.00012 -0.00012 2.05022 A14 1.89507 0.00000 0.00000 -0.00004 -0.00004 1.89503 A15 1.89879 0.00001 0.00000 0.00004 0.00004 1.89883 A16 1.88277 0.00001 0.00000 0.00005 0.00005 1.88281 A17 1.88774 0.00001 0.00000 0.00007 0.00007 1.88780 A18 1.83772 -0.00000 0.00000 0.00003 0.00003 1.83775 A19 1.92053 0.00000 0.00000 0.00001 0.00001 1.92054 A20 1.95765 -0.00001 0.00000 -0.00003 -0.00003 1.95762 A21 1.95596 -0.00000 0.00000 -0.00001 -0.00001 1.95595 A22 1.87385 0.00000 0.00000 0.00000 0.00000 1.87385 A23 1.87356 -0.00000 0.00000 0.00000 0.00000 1.87356 A24 1.87839 0.00000 0.00000 0.00003 0.00003 1.87841 A25 1.92136 0.00000 0.00000 -0.00001 -0.00001 1.92136 A26 1.95115 -0.00000 0.00000 -0.00001 -0.00001 1.95114 A27 1.95781 -0.00000 0.00000 0.00001 0.00001 1.95782 A28 1.87368 -0.00000 0.00000 -0.00001 -0.00001 1.87368 A29 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A30 1.88069 0.00000 0.00000 0.00001 0.00001 1.88070 D1 -0.97465 -0.00000 0.00000 -0.00092 -0.00092 -0.97556 D2 3.07374 -0.00000 0.00000 -0.00097 -0.00097 3.07278 D3 1.06037 -0.00000 0.00000 -0.00104 -0.00104 1.05933 D4 1.11379 -0.00000 0.00000 -0.00093 -0.00093 1.11286 D5 -1.12101 -0.00000 0.00000 -0.00098 -0.00098 -1.12199 D6 -3.13438 -0.00000 0.00000 -0.00105 -0.00105 -3.13544 D7 -3.07644 -0.00000 0.00000 -0.00093 -0.00093 -3.07737 D8 0.97194 -0.00000 0.00000 -0.00098 -0.00098 0.97097 D9 -1.04143 -0.00000 0.00000 -0.00105 -0.00105 -1.04248 D10 -2.13446 -0.00000 0.00000 -0.00029 -0.00029 -2.13475 D11 0.00652 -0.00000 0.00000 -0.00035 -0.00035 0.00617 D12 1.99793 0.00000 0.00000 -0.00032 -0.00032 1.99761 D13 0.05418 0.00000 0.00000 -0.00019 -0.00019 0.05399 D14 2.19515 0.00000 0.00000 -0.00025 -0.00025 2.19490 D15 -2.09662 0.00000 0.00000 -0.00022 -0.00022 -2.09684 D16 2.11671 0.00000 0.00000 -0.00020 -0.00020 2.11650 D17 -2.02550 0.00000 0.00000 -0.00026 -0.00026 -2.02577 D18 -0.03409 0.00000 0.00000 -0.00023 -0.00023 -0.03432 D19 -1.00067 -0.00000 0.00000 -0.00033 -0.00033 -1.00100 D20 1.08020 -0.00000 0.00000 -0.00035 -0.00035 1.07985 D21 -3.08813 -0.00000 0.00000 -0.00033 -0.00033 -3.08845 D22 3.08893 -0.00000 0.00000 -0.00037 -0.00037 3.08857 D23 -1.11338 -0.00000 0.00000 -0.00039 -0.00039 -1.11377 D24 1.00148 -0.00000 0.00000 -0.00037 -0.00037 1.00111 D25 1.01851 0.00000 0.00000 -0.00028 -0.00028 1.01822 D26 3.09938 0.00000 0.00000 -0.00030 -0.00030 3.09907 D27 -1.06895 -0.00000 0.00000 -0.00028 -0.00028 -1.06923 D28 3.12590 0.00000 0.00000 0.00003 0.00003 3.12593 D29 -1.07257 0.00000 0.00000 0.00002 0.00002 -1.07255 D30 1.04264 -0.00000 0.00000 0.00003 0.00003 1.04267 D31 0.97864 0.00000 0.00000 0.00014 0.00014 0.97878 D32 3.06336 0.00000 0.00000 0.00013 0.00013 3.06349 D33 -1.10461 0.00000 0.00000 0.00013 0.00013 -1.10447 D34 -1.00089 -0.00000 0.00000 0.00005 0.00005 -1.00084 D35 1.08382 -0.00000 0.00000 0.00004 0.00004 1.08386 D36 -3.08414 -0.00000 0.00000 0.00005 0.00005 -3.08410 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-1.914671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5674 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5375 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0965 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0967 -DE/DX = 0.0 ! ! R16 R(5,17) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.2984 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.807 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.5068 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.574 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.8062 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6701 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6425 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0972 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.0244 -DE/DX = 0.0 ! ! A10 A(3,2,5) 114.8634 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.3019 -DE/DX = 0.0 ! ! A12 A(5,2,14) 106.4969 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4762 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.5794 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.7925 -DE/DX = 0.0 ! ! A16 A(4,3,9) 107.8746 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.1593 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.2938 -DE/DX = 0.0 ! ! A19 A(3,4,6) 110.0382 -DE/DX = 0.0 ! ! A20 A(3,4,7) 112.1651 -DE/DX = 0.0 ! ! A21 A(3,4,8) 112.0681 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.3635 -DE/DX = 0.0 ! ! A23 A(6,4,8) 107.3469 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6237 -DE/DX = 0.0 ! ! A25 A(2,5,15) 110.0859 -DE/DX = 0.0 ! ! A26 A(2,5,16) 111.7927 -DE/DX = 0.0 ! ! A27 A(2,5,17) 112.1743 -DE/DX = 0.0 ! ! A28 A(15,5,16) 107.3542 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.4578 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.7557 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -55.843 -DE/DX = 0.0 ! ! D2 D(11,1,2,5) 176.1125 -DE/DX = 0.0 ! ! D3 D(11,1,2,14) 60.7548 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 63.8152 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -64.2293 -DE/DX = 0.0 ! ! D6 D(12,1,2,14) -179.5869 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -176.2673 -DE/DX = 0.0 ! ! D8 D(13,1,2,5) 55.6883 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -59.6694 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -122.2955 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) 0.3734 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 114.4729 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 3.104 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) 125.773 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) -120.1276 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 121.2784 -DE/DX = 0.0 ! ! D17 D(14,2,3,9) -116.0527 -DE/DX = 0.0 ! ! D18 D(14,2,3,10) -1.9532 -DE/DX = 0.0 ! ! D19 D(1,2,5,15) -57.3342 -DE/DX = 0.0 ! ! D20 D(1,2,5,16) 61.8909 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) -176.9366 -DE/DX = 0.0 ! ! D22 D(3,2,5,15) 176.9829 -DE/DX = 0.0 ! ! D23 D(3,2,5,16) -63.792 -DE/DX = 0.0 ! ! D24 D(3,2,5,17) 57.3804 -DE/DX = 0.0 ! ! D25 D(14,2,5,15) 58.3562 -DE/DX = 0.0 ! ! D26 D(14,2,5,16) 177.5813 -DE/DX = 0.0 ! ! D27 D(14,2,5,17) -61.2462 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) 179.1006 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -61.454 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 59.7391 -DE/DX = 0.0 ! ! D31 D(9,3,4,6) 56.0722 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 175.5176 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -63.2893 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -57.3468 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 62.0986 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -176.7084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005712 0.006486 -0.003325 2 6 0 -0.014330 -0.028826 1.533502 3 6 0 1.449087 -0.017758 2.094668 4 6 0 1.868849 -1.183282 3.001081 5 6 0 -0.888431 -1.192056 2.030338 6 1 0 2.913916 -1.061937 3.309291 7 1 0 1.263291 -1.236928 3.912518 8 1 0 1.788537 -2.150276 2.492029 9 1 0 2.148066 0.019816 1.248441 10 1 0 1.609794 0.918420 2.644717 11 1 0 0.556308 0.870109 -0.378778 12 1 0 0.464471 -0.898118 -0.411706 13 1 0 -1.022749 0.065639 -0.409916 14 1 0 -0.501932 0.895483 1.873881 15 1 0 -1.906218 -1.094222 1.634162 16 1 0 -0.500534 -2.163019 1.699452 17 1 0 -0.962042 -1.216513 3.122964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537257 0.000000 3 C 2.553156 1.567361 0.000000 4 C 3.735771 2.651965 1.535002 0.000000 5 C 2.520215 1.537531 2.616697 2.923185 0.000000 6 H 4.543037 3.577062 2.170563 1.096304 4.013788 7 H 4.300032 2.958300 2.196695 1.095579 2.859112 8 H 3.754697 2.944428 2.195622 1.095747 2.880539 9 H 2.491156 2.181647 1.098218 2.144098 3.361593 10 H 3.233204 2.183999 1.097638 2.147384 3.327566 11 H 1.096665 2.188727 2.775482 4.166849 3.484772 12 H 1.098251 2.183747 2.833092 3.701447 2.807191 13 H 1.096895 2.191508 3.519925 4.642849 2.748577 14 H 2.135522 1.099073 2.165463 3.348499 2.128774 15 H 2.739498 2.173578 3.553718 4.015910 1.096548 16 H 2.801973 2.195157 2.925639 2.875430 1.096686 17 H 3.490556 2.198897 2.882351 2.833709 1.095376 6 7 8 9 10 6 H 0.000000 7 H 1.766088 0.000000 8 H 1.766035 1.768581 0.000000 9 H 2.450269 3.075636 2.526870 0.000000 10 H 2.462561 2.524462 3.077687 1.745512 0.000000 11 H 4.784660 4.832665 4.345417 2.429925 3.202138 12 H 4.457851 4.410421 3.428224 2.536372 3.735410 13 H 5.531841 5.060246 4.608134 3.578592 4.121687 14 H 4.190455 3.437910 3.860700 2.860150 2.248132 15 H 5.103018 3.906029 3.937309 4.222213 4.175439 16 H 3.932230 2.977648 2.422434 3.461685 3.852568 17 H 3.883512 2.361339 2.972487 3.836029 3.376537 11 12 13 14 15 11 H 0.000000 12 H 1.770916 0.000000 13 H 1.772445 1.772189 0.000000 14 H 2.488974 3.061837 2.485080 0.000000 15 H 3.738256 3.137547 2.510787 2.447123 0.000000 16 H 3.825679 2.643519 3.112725 3.063472 1.767071 17 H 4.349893 3.824945 3.758835 2.496485 1.767188 16 17 16 H 0.000000 17 H 1.770664 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.679896 -0.764228 0.329691 2 6 0 -0.576956 -0.013091 -0.433511 3 6 0 0.791936 -0.766345 -0.309564 4 6 0 1.974919 0.008152 0.287880 5 6 0 -0.544898 1.461676 0.000120 6 1 0 2.861315 -0.635447 0.332215 7 1 0 2.238484 0.886824 -0.311088 8 1 0 1.769156 0.351535 1.307885 9 1 0 0.640488 -1.670057 0.295788 10 1 0 1.087077 -1.129140 -1.302580 11 1 0 -1.766003 -1.802116 -0.013888 12 1 0 -1.462593 -0.788160 1.405964 13 1 0 -2.657789 -0.285091 0.198039 14 1 0 -0.858831 -0.019993 -1.495801 15 1 0 -1.524312 1.925118 -0.168365 16 1 0 -0.312032 1.567516 1.066559 17 1 0 0.194408 2.042030 -0.562430 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7643280 3.4934899 2.6745270 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18355 -10.17497 -10.16963 -10.16789 -10.16758 Alpha occ. eigenvalues -- -0.79803 -0.72549 -0.67605 -0.62258 -0.54217 Alpha occ. eigenvalues -- -0.46295 -0.43917 -0.42189 -0.39783 -0.38410 Alpha occ. eigenvalues -- -0.36921 -0.35926 -0.34898 -0.31568 -0.30876 Alpha occ. eigenvalues -- -0.30266 Alpha virt. eigenvalues -- 0.08255 0.12324 0.13220 0.14437 0.14782 Alpha virt. eigenvalues -- 0.15838 0.17200 0.17577 0.19244 0.20301 Alpha virt. eigenvalues -- 0.20319 0.21332 0.23067 0.26165 0.27935 Alpha virt. eigenvalues -- 0.31948 0.50371 0.51376 0.52286 0.55614 Alpha virt. eigenvalues -- 0.56642 0.58637 0.60976 0.65601 0.67611 Alpha virt. eigenvalues -- 0.71189 0.73274 0.77151 0.80268 0.85401 Alpha virt. eigenvalues -- 0.87344 0.87900 0.88361 0.88750 0.90623 Alpha virt. eigenvalues -- 0.91210 0.92529 0.94451 0.96144 0.97305 Alpha virt. eigenvalues -- 0.98986 0.99518 1.02352 1.03867 1.27359 Alpha virt. eigenvalues -- 1.38268 1.41648 1.43835 1.54880 1.63342 Alpha virt. eigenvalues -- 1.75918 1.77302 1.80583 1.86071 1.89216 Alpha virt. eigenvalues -- 1.95443 1.98100 2.02436 2.05305 2.09625 Alpha virt. eigenvalues -- 2.11837 2.21806 2.25916 2.28069 2.29383 Alpha virt. eigenvalues -- 2.32475 2.35204 2.44648 2.49744 2.52197 Alpha virt. eigenvalues -- 2.59604 2.72261 2.75249 4.11148 4.23684 Alpha virt. eigenvalues -- 4.30754 4.39736 4.63157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105430 0.386415 -0.041645 0.001781 -0.056588 -0.000111 2 C 0.386415 4.830278 0.367751 -0.037305 0.392663 0.004220 3 C -0.041645 0.367751 5.009713 0.375254 -0.047093 -0.028349 4 C 0.001781 -0.037305 0.375254 5.057058 -0.011452 0.372075 5 C -0.056588 0.392663 -0.047093 -0.011452 5.093623 0.000385 6 H -0.000111 0.004220 -0.028349 0.372075 0.000385 0.582903 7 H 0.000009 -0.004785 -0.032683 0.378096 0.000663 -0.031894 8 H 0.000381 -0.003689 -0.035323 0.379995 0.000982 -0.032189 9 H -0.010084 -0.046389 0.379836 -0.039842 0.002917 -0.003378 10 H 0.003443 -0.030690 0.371562 -0.039621 0.003251 -0.003123 11 H 0.370055 -0.029706 -0.004431 0.000012 0.005224 0.000000 12 H 0.372238 -0.035826 -0.005708 0.000477 -0.005094 -0.000034 13 H 0.369123 -0.031035 0.005099 -0.000140 -0.003684 0.000002 14 H -0.048684 0.384012 -0.044843 0.003216 -0.048640 -0.000148 15 H -0.004249 -0.030355 0.005077 0.000283 0.370539 -0.000008 16 H -0.005369 -0.033794 -0.005353 0.001445 0.373430 -0.000046 17 H 0.005239 -0.028441 -0.003886 0.000434 0.370817 -0.000022 7 8 9 10 11 12 1 C 0.000009 0.000381 -0.010084 0.003443 0.370055 0.372238 2 C -0.004785 -0.003689 -0.046389 -0.030690 -0.029706 -0.035826 3 C -0.032683 -0.035323 0.379836 0.371562 -0.004431 -0.005708 4 C 0.378096 0.379995 -0.039842 -0.039621 0.000012 0.000477 5 C 0.000663 0.000982 0.002917 0.003251 0.005224 -0.005094 6 H -0.031894 -0.032189 -0.003378 -0.003123 0.000000 -0.000034 7 H 0.577674 -0.033608 0.005223 -0.004727 -0.000003 0.000010 8 H -0.033608 0.577407 -0.004270 0.005299 0.000015 0.000178 9 H 0.005223 -0.004270 0.608893 -0.038667 0.002734 0.003384 10 H -0.004727 0.005299 -0.038667 0.611513 0.000612 -0.000032 11 H -0.000003 0.000015 0.002734 0.000612 0.582513 -0.032155 12 H 0.000010 0.000178 0.003384 -0.000032 -0.032155 0.585377 13 H 0.000006 -0.000029 0.000380 -0.000255 -0.031079 -0.032251 14 H 0.000405 -0.000053 0.004748 -0.010746 -0.003510 0.005988 15 H -0.000037 -0.000047 -0.000133 -0.000147 -0.000036 -0.000273 16 H 0.000138 0.001399 0.000403 -0.000075 -0.000024 0.005097 17 H 0.002283 0.000049 -0.000088 0.000309 -0.000189 -0.000039 13 14 15 16 17 1 C 0.369123 -0.048684 -0.004249 -0.005369 0.005239 2 C -0.031035 0.384012 -0.030355 -0.033794 -0.028441 3 C 0.005099 -0.044843 0.005077 -0.005353 -0.003886 4 C -0.000140 0.003216 0.000283 0.001445 0.000434 5 C -0.003684 -0.048640 0.370539 0.373430 0.370817 6 H 0.000002 -0.000148 -0.000008 -0.000046 -0.000022 7 H 0.000006 0.000405 -0.000037 0.000138 0.002283 8 H -0.000029 -0.000053 -0.000047 0.001399 0.000049 9 H 0.000380 0.004748 -0.000133 0.000403 -0.000088 10 H -0.000255 -0.010746 -0.000147 -0.000075 0.000309 11 H -0.031079 -0.003510 -0.000036 -0.000024 -0.000189 12 H -0.032251 0.005988 -0.000273 0.005097 -0.000039 13 H 0.586614 -0.003484 0.004298 -0.000231 -0.000033 14 H -0.003484 0.640256 -0.004049 0.005925 -0.003194 15 H 0.004298 -0.004049 0.585244 -0.032633 -0.031173 16 H -0.000231 0.005925 -0.032633 0.582157 -0.032360 17 H -0.000033 -0.003194 -0.031173 -0.032360 0.579502 Mulliken charges: 1 1 C -0.447384 2 C -0.053324 3 C -0.264976 4 C -0.441766 5 C -0.441943 6 H 0.139718 7 H 0.143230 8 H 0.143502 9 H 0.134331 10 H 0.132094 11 H 0.139969 12 H 0.138664 13 H 0.136701 14 H 0.122802 15 H 0.137699 16 H 0.139891 17 H 0.140793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032050 2 C 0.069478 3 C 0.001448 4 C -0.015316 5 C -0.023560 Electronic spatial extent (au): = 553.2446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0343 Y= -0.0309 Z= -0.0990 Tot= 0.1092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1799 YY= -35.0971 ZZ= -34.4858 XY= -0.2297 XZ= 0.0500 YZ= -0.0763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2589 YY= -0.1762 ZZ= 0.4351 XY= -0.2297 XZ= 0.0500 YZ= -0.0763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5005 YYY= -1.2417 ZZZ= 0.1638 XYY= 0.5293 XXY= 0.5146 XXZ= -1.2889 XZZ= 0.4732 YZZ= 0.1555 YYZ= -0.7062 XYZ= -0.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.8920 YYYY= -232.9421 ZZZZ= -90.7176 XXXY= -6.8819 XXXZ= 0.7831 YYYX= 1.4835 YYYZ= -1.1711 ZZZX= -0.0078 ZZZY= 1.2602 XXYY= -110.6346 XXZZ= -90.7206 YYZZ= -54.1448 XXYZ= -0.6786 YYXZ= 0.2118 ZZXY= 0.3120 N-N= 1.919449949908D+02 E-N=-8.400448211971D+02 KE= 1.957062578683D+02 B after Tr= -0.005916 0.008513 -0.000617 Rot= 0.999995 0.000605 -0.002013 0.002328 Ang= 0.36 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,2,B4,1,A3,3,D2,0 H,4,B5,3,A4,5,D3,0 H,4,B6,3,A5,6,D4,0 H,4,B7,3,A6,6,D5,0 H,3,B8,2,A7,4,D6,0 H,3,B9,2,A8,4,D7,0 H,1,B10,2,A9,10,D8,0 H,1,B11,2,A10,11,D9,0 H,1,B12,2,A11,11,D10,0 H,2,B13,1,A12,3,D11,0 H,5,B14,2,A13,14,D12,0 H,5,B15,2,A14,15,D13,0 H,5,B16,2,A15,15,D14,0 Variables: B1=1.53725715 B2=1.56736068 B3=1.53500186 B4=1.5375311 B5=1.09630426 B6=1.09557937 B7=1.09574741 B8=1.09821843 B9=1.09763804 B10=1.09666509 B11=1.09825107 B12=1.09689543 B13=1.09907265 B14=1.09654809 B15=1.09668587 B16=1.09537559 A1=110.64250913 A2=117.47619832 A3=110.09724199 A4=110.03815005 A5=112.16511016 A6=112.06807033 A7=108.57940544 A8=108.7925182 A9=111.29843388 A10=110.80700286 A11=111.50677858 A12=107.02440177 A13=110.08585953 A14=111.79266757 A15=112.17425385 D1=-122.29550605 D2=-128.04448532 D3=-179.23954156 D4=119.44536814 D5=-119.36156343 D6=122.66890874 D7=-123.23160314 D8=-25.96008107 D9=119.65824596 D10=-120.42421086 D11=116.59788254 D12=58.35619069 D13=119.22509497 D14=-119.60243009 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FTS\RB3LYP\6-31G(d)\C5H12\BESSELMAN\04-Sep-2020\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C5H12 neopentane 240º\\0,1\C,-0.0057117639,0.0064864204,-0.00 33254314\C,-0.0143298529,-0.0288260344,1.533501923\C,1.4490871389,-0.0 177581471,2.0946683134\C,1.8688488468,-1.1832821227,3.001081403\C,-0.8 884310657,-1.1920556065,2.0303378185\H,2.9139158102,-1.0619371253,3.30 92914828\H,1.2632909176,-1.2369276204,3.912517578\H,1.7885370952,-2.15 02762806,2.492028641\H,2.1480662485,0.0198159022,1.2484413274\H,1.6097 941446,0.9184199002,2.6447166665\H,0.5563080838,0.8701085239,-0.378778 3217\H,0.4644712149,-0.8981179636,-0.411705516\H,-1.0227488615,0.06563 92578,-0.4099162252\H,-0.5019316371,0.8954829577,1.8738812447\H,-1.906 2182835,-1.0942218958,1.6341617762\H,-0.500533954,-2.1630190427,1.6994 515266\H,-0.9620423872,-1.2165129266,3.1229635108\\Version=ES64L-G16Re vC.01\State=1-A\HF=-197.7629075\RMSD=2.296e-09\RMSF=7.329e-06\Dipole=0 .0061263,0.0351564,0.0239335\Quadrupole=0.0728774,0.0852099,-0.1580874 ,-0.1059626,-0.0980175,0.2712466\PG=C01 [X(C5H12)]\\@ The archive entry for this job was punched. TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 18 minutes 10.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 4 05:08:50 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.chk" ------------------------ C5H12 neopentane 240º ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0057117639,0.0064864204,-0.0033254314 C,0,-0.0143298529,-0.0288260344,1.533501923 C,0,1.4490871389,-0.0177581471,2.0946683134 C,0,1.8688488468,-1.1832821227,3.001081403 C,0,-0.8884310657,-1.1920556065,2.0303378185 H,0,2.9139158102,-1.0619371253,3.3092914828 H,0,1.2632909176,-1.2369276204,3.912517578 H,0,1.7885370952,-2.1502762806,2.492028641 H,0,2.1480662485,0.0198159022,1.2484413274 H,0,1.6097941446,0.9184199002,2.6447166665 H,0,0.5563080838,0.8701085239,-0.3787783217 H,0,0.4644712149,-0.8981179636,-0.411705516 H,0,-1.0227488615,0.0656392578,-0.4099162252 H,0,-0.5019316371,0.8954829577,1.8738812447 H,0,-1.9062182835,-1.0942218958,1.6341617762 H,0,-0.500533954,-2.1630190427,1.6994515266 H,0,-0.9620423872,-1.2165129266,3.1229635108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5674 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5375 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0991 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.535 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0965 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0967 calculate D2E/DX2 analytically ! ! R16 R(5,17) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.2984 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.807 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.5068 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.574 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.8062 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.6701 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6425 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.0972 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.0244 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 114.8634 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.3019 calculate D2E/DX2 analytically ! ! A12 A(5,2,14) 106.4969 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.4762 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.5794 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 108.7925 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 107.8746 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.1593 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 105.2938 calculate D2E/DX2 analytically ! ! A19 A(3,4,6) 110.0382 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 112.1651 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 112.0681 calculate D2E/DX2 analytically ! ! A22 A(6,4,7) 107.3635 calculate D2E/DX2 analytically ! ! A23 A(6,4,8) 107.3469 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.6237 calculate D2E/DX2 analytically ! ! A25 A(2,5,15) 110.0859 calculate D2E/DX2 analytically ! ! A26 A(2,5,16) 111.7927 calculate D2E/DX2 analytically ! ! A27 A(2,5,17) 112.1743 calculate D2E/DX2 analytically ! ! A28 A(15,5,16) 107.3542 calculate D2E/DX2 analytically ! ! A29 A(15,5,17) 107.4578 calculate D2E/DX2 analytically ! ! A30 A(16,5,17) 107.7557 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -55.843 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,5) 176.1125 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,14) 60.7548 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 63.8152 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -64.2293 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,14) -179.5869 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -176.2673 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,5) 55.6883 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) -59.6694 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -122.2955 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) 0.3734 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 114.4729 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) 3.104 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,9) 125.773 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,10) -120.1276 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) 121.2784 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,9) -116.0527 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,10) -1.9532 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,15) -57.3342 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,16) 61.8909 calculate D2E/DX2 analytically ! ! D21 D(1,2,5,17) -176.9366 calculate D2E/DX2 analytically ! ! D22 D(3,2,5,15) 176.9829 calculate D2E/DX2 analytically ! ! D23 D(3,2,5,16) -63.792 calculate D2E/DX2 analytically ! ! D24 D(3,2,5,17) 57.3804 calculate D2E/DX2 analytically ! ! D25 D(14,2,5,15) 58.3562 calculate D2E/DX2 analytically ! ! D26 D(14,2,5,16) 177.5813 calculate D2E/DX2 analytically ! ! D27 D(14,2,5,17) -61.2462 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,6) 179.1006 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,7) -61.454 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 59.7391 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,6) 56.0722 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,7) 175.5176 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,8) -63.2893 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -57.3468 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) 62.0986 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) -176.7084 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005712 0.006486 -0.003325 2 6 0 -0.014330 -0.028826 1.533502 3 6 0 1.449087 -0.017758 2.094668 4 6 0 1.868849 -1.183282 3.001081 5 6 0 -0.888431 -1.192056 2.030338 6 1 0 2.913916 -1.061937 3.309291 7 1 0 1.263291 -1.236928 3.912518 8 1 0 1.788537 -2.150276 2.492029 9 1 0 2.148066 0.019816 1.248441 10 1 0 1.609794 0.918420 2.644717 11 1 0 0.556308 0.870109 -0.378778 12 1 0 0.464471 -0.898118 -0.411706 13 1 0 -1.022749 0.065639 -0.409916 14 1 0 -0.501932 0.895483 1.873881 15 1 0 -1.906218 -1.094222 1.634162 16 1 0 -0.500534 -2.163019 1.699452 17 1 0 -0.962042 -1.216513 3.122964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537257 0.000000 3 C 2.553156 1.567361 0.000000 4 C 3.735771 2.651965 1.535002 0.000000 5 C 2.520215 1.537531 2.616697 2.923185 0.000000 6 H 4.543037 3.577062 2.170563 1.096304 4.013788 7 H 4.300032 2.958300 2.196695 1.095579 2.859112 8 H 3.754697 2.944428 2.195622 1.095747 2.880539 9 H 2.491156 2.181647 1.098218 2.144098 3.361593 10 H 3.233204 2.183999 1.097638 2.147384 3.327566 11 H 1.096665 2.188727 2.775482 4.166849 3.484772 12 H 1.098251 2.183747 2.833092 3.701447 2.807191 13 H 1.096895 2.191508 3.519925 4.642849 2.748577 14 H 2.135522 1.099073 2.165463 3.348499 2.128774 15 H 2.739498 2.173578 3.553718 4.015910 1.096548 16 H 2.801973 2.195157 2.925639 2.875430 1.096686 17 H 3.490556 2.198897 2.882351 2.833709 1.095376 6 7 8 9 10 6 H 0.000000 7 H 1.766088 0.000000 8 H 1.766035 1.768581 0.000000 9 H 2.450269 3.075636 2.526870 0.000000 10 H 2.462561 2.524462 3.077687 1.745512 0.000000 11 H 4.784660 4.832665 4.345417 2.429925 3.202138 12 H 4.457851 4.410421 3.428224 2.536372 3.735410 13 H 5.531841 5.060246 4.608134 3.578592 4.121687 14 H 4.190455 3.437910 3.860700 2.860150 2.248132 15 H 5.103018 3.906029 3.937309 4.222213 4.175439 16 H 3.932230 2.977648 2.422434 3.461685 3.852568 17 H 3.883512 2.361339 2.972487 3.836029 3.376537 11 12 13 14 15 11 H 0.000000 12 H 1.770916 0.000000 13 H 1.772445 1.772189 0.000000 14 H 2.488974 3.061837 2.485080 0.000000 15 H 3.738256 3.137547 2.510787 2.447123 0.000000 16 H 3.825679 2.643519 3.112725 3.063472 1.767071 17 H 4.349893 3.824945 3.758835 2.496485 1.767188 16 17 16 H 0.000000 17 H 1.770664 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 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 -1.679896 -0.764228 0.329691 2 6 0 -0.576956 -0.013091 -0.433511 3 6 0 0.791936 -0.766345 -0.309564 4 6 0 1.974919 0.008152 0.287880 5 6 0 -0.544898 1.461676 0.000120 6 1 0 2.861315 -0.635447 0.332215 7 1 0 2.238484 0.886824 -0.311088 8 1 0 1.769156 0.351535 1.307885 9 1 0 0.640488 -1.670057 0.295788 10 1 0 1.087077 -1.129140 -1.302580 11 1 0 -1.766003 -1.802116 -0.013888 12 1 0 -1.462593 -0.788160 1.405964 13 1 0 -2.657789 -0.285091 0.198039 14 1 0 -0.858831 -0.019993 -1.495801 15 1 0 -1.524312 1.925118 -0.168365 16 1 0 -0.312032 1.567516 1.066559 17 1 0 0.194408 2.042030 -0.562430 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7643280 3.4934899 2.6745270 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9449949908 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 99 RedAO= T EigKep= 3.68D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514867/Gau-26512.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) = -197.762907523 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=23304259. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.03D-15 1.85D-09 XBig12= 3.13D+01 1.70D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.03D-15 1.85D-09 XBig12= 7.98D-01 1.77D-01. 51 vectors produced by pass 2 Test12= 3.03D-15 1.85D-09 XBig12= 2.60D-03 8.25D-03. 51 vectors produced by pass 3 Test12= 3.03D-15 1.85D-09 XBig12= 3.32D-06 2.53D-04. 51 vectors produced by pass 4 Test12= 3.03D-15 1.85D-09 XBig12= 1.59D-09 5.07D-06. 15 vectors produced by pass 5 Test12= 3.03D-15 1.85D-09 XBig12= 6.38D-13 1.10D-07. 1 vectors produced by pass 6 Test12= 3.03D-15 1.85D-09 XBig12= 2.25D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 271 with 54 vectors. Isotropic polarizability for W= 0.000000 53.73 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18355 -10.17497 -10.16963 -10.16789 -10.16758 Alpha occ. eigenvalues -- -0.79803 -0.72549 -0.67605 -0.62258 -0.54217 Alpha occ. eigenvalues -- -0.46295 -0.43917 -0.42189 -0.39783 -0.38410 Alpha occ. eigenvalues -- -0.36921 -0.35926 -0.34898 -0.31568 -0.30876 Alpha occ. eigenvalues -- -0.30266 Alpha virt. eigenvalues -- 0.08255 0.12324 0.13220 0.14437 0.14782 Alpha virt. eigenvalues -- 0.15838 0.17200 0.17577 0.19244 0.20301 Alpha virt. eigenvalues -- 0.20319 0.21332 0.23067 0.26165 0.27935 Alpha virt. eigenvalues -- 0.31948 0.50371 0.51376 0.52286 0.55614 Alpha virt. eigenvalues -- 0.56642 0.58637 0.60976 0.65601 0.67611 Alpha virt. eigenvalues -- 0.71189 0.73274 0.77151 0.80268 0.85401 Alpha virt. eigenvalues -- 0.87344 0.87900 0.88361 0.88750 0.90623 Alpha virt. eigenvalues -- 0.91210 0.92529 0.94451 0.96144 0.97305 Alpha virt. eigenvalues -- 0.98986 0.99518 1.02352 1.03867 1.27359 Alpha virt. eigenvalues -- 1.38268 1.41648 1.43835 1.54880 1.63342 Alpha virt. eigenvalues -- 1.75918 1.77302 1.80583 1.86071 1.89216 Alpha virt. eigenvalues -- 1.95443 1.98100 2.02436 2.05305 2.09625 Alpha virt. eigenvalues -- 2.11837 2.21806 2.25916 2.28069 2.29383 Alpha virt. eigenvalues -- 2.32475 2.35204 2.44648 2.49744 2.52197 Alpha virt. eigenvalues -- 2.59604 2.72261 2.75249 4.11148 4.23684 Alpha virt. eigenvalues -- 4.30754 4.39736 4.63157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105430 0.386415 -0.041645 0.001781 -0.056588 -0.000111 2 C 0.386415 4.830278 0.367751 -0.037305 0.392663 0.004220 3 C -0.041645 0.367751 5.009713 0.375254 -0.047093 -0.028349 4 C 0.001781 -0.037305 0.375254 5.057058 -0.011452 0.372075 5 C -0.056588 0.392663 -0.047093 -0.011452 5.093623 0.000385 6 H -0.000111 0.004220 -0.028349 0.372075 0.000385 0.582903 7 H 0.000009 -0.004785 -0.032683 0.378096 0.000663 -0.031894 8 H 0.000381 -0.003689 -0.035323 0.379995 0.000982 -0.032189 9 H -0.010084 -0.046389 0.379836 -0.039842 0.002917 -0.003378 10 H 0.003443 -0.030690 0.371562 -0.039621 0.003251 -0.003123 11 H 0.370055 -0.029706 -0.004431 0.000012 0.005224 0.000000 12 H 0.372238 -0.035826 -0.005708 0.000477 -0.005094 -0.000034 13 H 0.369123 -0.031035 0.005099 -0.000140 -0.003684 0.000002 14 H -0.048684 0.384012 -0.044843 0.003216 -0.048640 -0.000148 15 H -0.004249 -0.030355 0.005077 0.000283 0.370539 -0.000008 16 H -0.005369 -0.033794 -0.005353 0.001445 0.373430 -0.000046 17 H 0.005239 -0.028441 -0.003886 0.000434 0.370817 -0.000022 7 8 9 10 11 12 1 C 0.000009 0.000381 -0.010084 0.003443 0.370055 0.372238 2 C -0.004785 -0.003689 -0.046389 -0.030690 -0.029706 -0.035826 3 C -0.032683 -0.035323 0.379836 0.371562 -0.004431 -0.005708 4 C 0.378096 0.379995 -0.039842 -0.039621 0.000012 0.000477 5 C 0.000663 0.000982 0.002917 0.003251 0.005224 -0.005094 6 H -0.031894 -0.032189 -0.003378 -0.003123 0.000000 -0.000034 7 H 0.577674 -0.033608 0.005223 -0.004727 -0.000003 0.000010 8 H -0.033608 0.577407 -0.004270 0.005299 0.000015 0.000178 9 H 0.005223 -0.004270 0.608893 -0.038667 0.002734 0.003384 10 H -0.004727 0.005299 -0.038667 0.611513 0.000612 -0.000032 11 H -0.000003 0.000015 0.002734 0.000612 0.582513 -0.032155 12 H 0.000010 0.000178 0.003384 -0.000032 -0.032155 0.585377 13 H 0.000006 -0.000029 0.000380 -0.000255 -0.031079 -0.032251 14 H 0.000405 -0.000053 0.004748 -0.010746 -0.003510 0.005988 15 H -0.000037 -0.000047 -0.000133 -0.000147 -0.000036 -0.000273 16 H 0.000138 0.001399 0.000403 -0.000075 -0.000024 0.005097 17 H 0.002283 0.000049 -0.000088 0.000309 -0.000189 -0.000039 13 14 15 16 17 1 C 0.369123 -0.048684 -0.004249 -0.005369 0.005239 2 C -0.031035 0.384012 -0.030355 -0.033794 -0.028441 3 C 0.005099 -0.044843 0.005077 -0.005353 -0.003886 4 C -0.000140 0.003216 0.000283 0.001445 0.000434 5 C -0.003684 -0.048640 0.370539 0.373430 0.370817 6 H 0.000002 -0.000148 -0.000008 -0.000046 -0.000022 7 H 0.000006 0.000405 -0.000037 0.000138 0.002283 8 H -0.000029 -0.000053 -0.000047 0.001399 0.000049 9 H 0.000380 0.004748 -0.000133 0.000403 -0.000088 10 H -0.000255 -0.010746 -0.000147 -0.000075 0.000309 11 H -0.031079 -0.003510 -0.000036 -0.000024 -0.000189 12 H -0.032251 0.005988 -0.000273 0.005097 -0.000039 13 H 0.586614 -0.003484 0.004298 -0.000231 -0.000033 14 H -0.003484 0.640256 -0.004049 0.005925 -0.003194 15 H 0.004298 -0.004049 0.585244 -0.032633 -0.031173 16 H -0.000231 0.005925 -0.032633 0.582157 -0.032360 17 H -0.000033 -0.003194 -0.031173 -0.032360 0.579502 Mulliken charges: 1 1 C -0.447384 2 C -0.053324 3 C -0.264976 4 C -0.441766 5 C -0.441943 6 H 0.139718 7 H 0.143230 8 H 0.143502 9 H 0.134331 10 H 0.132094 11 H 0.139969 12 H 0.138664 13 H 0.136701 14 H 0.122802 15 H 0.137699 16 H 0.139891 17 H 0.140793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032050 2 C 0.069478 3 C 0.001448 4 C -0.015316 5 C -0.023560 APT charges: 1 1 C 0.081473 2 C 0.152209 3 C 0.118310 4 C 0.074993 5 C 0.056430 6 H -0.036161 7 H -0.025750 8 H -0.023782 9 H -0.056363 10 H -0.066059 11 H -0.035450 12 H -0.030007 13 H -0.037570 14 H -0.089150 15 H -0.031626 16 H -0.022932 17 H -0.028566 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021553 2 C 0.063059 3 C -0.004112 4 C -0.010700 5 C -0.026694 Electronic spatial extent (au): = 553.2446 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0343 Y= -0.0309 Z= -0.0990 Tot= 0.1092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1799 YY= -35.0971 ZZ= -34.4858 XY= -0.2297 XZ= 0.0500 YZ= -0.0763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2589 YY= -0.1762 ZZ= 0.4351 XY= -0.2297 XZ= 0.0500 YZ= -0.0763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5005 YYY= -1.2417 ZZZ= 0.1638 XYY= 0.5293 XXY= 0.5146 XXZ= -1.2889 XZZ= 0.4732 YZZ= 0.1555 YYZ= -0.7062 XYZ= -0.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.8920 YYYY= -232.9421 ZZZZ= -90.7176 XXXY= -6.8819 XXXZ= 0.7831 YYYX= 1.4835 YYYZ= -1.1711 ZZZX= -0.0078 ZZZY= 1.2602 XXYY= -110.6346 XXZZ= -90.7206 YYZZ= -54.1448 XXYZ= -0.6786 YYXZ= 0.2118 ZZXY= 0.3120 N-N= 1.919449949908D+02 E-N=-8.400448201355D+02 KE= 1.957062575000D+02 Exact polarizability: 58.375 -0.440 53.687 0.039 0.034 49.122 Approx polarizability: 70.778 -0.875 70.055 0.066 -0.347 70.533 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 --- -135.9246 -5.1172 -0.0008 -0.0005 0.0008 9.9605 Low frequencies --- 15.6414 236.1608 273.0476 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8405071 0.6767087 0.7948417 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 -- -135.9207 236.1603 273.0474 Red. masses -- 1.8838 1.0554 1.1569 Frc consts -- 0.0205 0.0347 0.0508 IR Inten -- 0.0092 0.0009 0.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.12 -0.04 0.01 -0.03 0.02 0.01 0.02 2 6 0.02 0.01 0.02 0.00 -0.01 0.01 -0.00 0.02 -0.00 3 6 -0.02 -0.04 0.15 0.00 -0.00 0.03 0.00 0.02 -0.04 4 6 0.07 0.05 -0.14 0.02 0.00 -0.00 0.04 -0.06 -0.00 5 6 -0.00 -0.01 0.10 0.01 -0.00 -0.00 -0.06 0.02 0.02 6 1 0.04 0.02 -0.06 0.11 0.11 -0.35 -0.05 -0.18 0.17 7 1 0.06 -0.10 -0.37 -0.22 0.20 0.18 0.23 -0.17 -0.08 8 1 0.16 0.31 -0.21 0.18 -0.30 0.13 -0.02 0.08 -0.06 9 1 -0.03 0.15 0.43 0.02 0.00 0.04 -0.01 -0.00 -0.08 10 1 -0.11 -0.35 0.24 -0.01 -0.01 0.03 -0.01 0.06 -0.06 11 1 -0.02 -0.00 -0.14 0.12 -0.06 0.14 0.36 -0.14 0.36 12 1 -0.17 -0.02 -0.09 -0.22 0.22 0.01 -0.21 0.44 0.07 13 1 -0.05 -0.01 -0.21 -0.06 -0.11 -0.28 -0.07 -0.29 -0.37 14 1 0.13 0.07 -0.01 0.02 -0.01 0.01 -0.01 0.02 0.00 15 1 0.02 0.00 0.03 -0.08 -0.08 0.31 -0.05 0.01 -0.08 16 1 -0.09 -0.06 0.12 0.35 0.02 -0.08 -0.19 -0.01 0.05 17 1 0.05 0.01 0.18 -0.22 0.05 -0.25 0.00 0.04 0.12 4 5 6 A A A Frequencies -- 286.9115 297.7396 373.0305 Red. masses -- 1.1227 1.9196 2.0296 Frc consts -- 0.0545 0.1003 0.1664 IR Inten -- 0.0195 0.0360 0.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.05 0.05 0.02 -0.11 0.14 0.01 2 6 -0.01 0.00 -0.02 0.01 -0.08 -0.02 0.04 -0.08 -0.01 3 6 -0.01 -0.00 -0.02 0.02 -0.04 -0.06 0.11 0.00 -0.04 4 6 -0.06 0.03 0.02 -0.11 0.13 -0.02 0.11 0.01 0.01 5 6 0.06 -0.01 0.02 0.15 -0.10 0.06 -0.12 -0.10 0.03 6 1 -0.14 -0.05 0.40 -0.00 0.29 0.01 0.07 -0.03 0.13 7 1 0.16 -0.17 -0.18 -0.24 0.18 0.01 0.20 -0.05 -0.05 8 1 -0.24 0.34 -0.13 -0.21 0.08 -0.02 0.05 0.10 -0.04 9 1 -0.02 0.00 -0.01 0.10 -0.08 -0.10 0.16 -0.08 -0.15 10 1 0.02 -0.01 -0.01 0.07 0.04 -0.07 0.14 0.13 -0.08 11 1 0.05 -0.03 0.00 -0.01 -0.03 0.26 -0.45 0.16 0.04 12 1 0.01 0.00 -0.01 -0.18 0.31 0.05 -0.12 0.12 0.01 13 1 -0.00 -0.05 -0.02 -0.04 0.02 -0.20 0.05 0.46 0.01 14 1 -0.03 0.03 -0.01 -0.02 -0.04 -0.01 0.04 -0.10 -0.01 15 1 -0.03 -0.06 0.43 0.26 0.08 -0.13 -0.22 -0.27 0.16 16 1 0.48 -0.03 -0.07 -0.08 -0.23 0.12 -0.05 -0.14 0.02 17 1 -0.19 0.04 -0.26 0.37 -0.18 0.27 -0.27 0.07 0.01 7 8 9 A A A Frequencies -- 392.4223 493.8086 743.9170 Red. masses -- 2.1374 2.1499 2.0361 Frc consts -- 0.1939 0.3089 0.6639 IR Inten -- 0.1346 0.8392 1.5966 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 -0.00 -0.00 0.00 -0.02 0.11 0.06 -0.05 2 6 0.08 0.03 -0.14 0.13 0.01 0.18 0.07 -0.02 0.09 3 6 -0.03 -0.11 0.02 0.06 -0.15 -0.05 -0.12 0.11 0.10 4 6 -0.11 -0.03 -0.00 -0.09 -0.02 -0.05 -0.09 -0.02 -0.01 5 6 -0.09 -0.02 0.05 -0.03 0.12 0.01 0.01 -0.13 -0.02 6 1 -0.00 0.12 -0.05 0.07 0.20 0.11 -0.19 -0.18 -0.24 7 1 -0.27 0.05 0.03 -0.25 -0.01 -0.11 -0.09 -0.16 -0.23 8 1 -0.15 -0.10 0.01 -0.28 0.05 -0.11 0.30 0.16 0.01 9 1 -0.15 0.03 0.19 0.11 -0.24 -0.17 -0.05 -0.15 -0.28 10 1 0.00 -0.32 0.11 -0.02 0.03 -0.14 -0.04 0.51 -0.03 11 1 0.12 0.06 0.15 0.03 0.04 -0.16 0.10 0.09 -0.12 12 1 0.36 0.25 -0.04 -0.26 -0.12 0.03 -0.01 0.01 -0.03 13 1 0.15 0.10 0.12 0.05 0.05 -0.21 0.16 0.13 -0.16 14 1 0.10 0.05 -0.14 0.11 0.06 0.18 0.10 -0.06 0.08 15 1 -0.19 -0.19 0.16 -0.12 -0.13 -0.17 -0.03 -0.23 -0.09 16 1 -0.12 -0.18 0.08 -0.11 0.45 -0.01 -0.02 -0.03 -0.02 17 1 -0.21 0.25 0.17 -0.14 0.14 -0.12 -0.03 -0.13 -0.07 10 11 12 A A A Frequencies -- 779.1878 914.2779 934.0222 Red. masses -- 1.3702 2.0854 1.1707 Frc consts -- 0.4901 1.0271 0.6018 IR Inten -- 1.0605 0.3350 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.07 -0.12 0.06 -0.01 -0.05 -0.07 2 6 0.06 -0.01 0.07 0.14 -0.07 -0.08 -0.00 -0.04 -0.00 3 6 -0.02 0.10 -0.07 0.02 0.09 0.02 -0.00 0.01 0.01 4 6 -0.03 0.01 -0.04 -0.12 -0.02 -0.03 -0.01 0.01 -0.00 5 6 0.01 -0.07 -0.00 0.06 0.13 -0.01 -0.01 0.01 0.08 6 1 -0.16 -0.17 0.09 -0.30 -0.28 -0.21 -0.05 -0.05 -0.04 7 1 0.28 0.14 0.30 0.06 -0.09 -0.06 0.04 -0.00 0.01 8 1 -0.28 -0.29 0.01 0.14 -0.04 0.03 0.03 -0.01 0.01 9 1 0.02 0.36 0.33 0.06 0.09 0.04 0.05 -0.02 -0.01 10 1 -0.20 -0.35 0.04 0.22 0.06 0.09 0.01 0.04 -0.00 11 1 -0.03 0.04 -0.06 -0.33 -0.14 0.19 -0.26 -0.16 0.35 12 1 -0.14 -0.04 0.04 -0.15 -0.01 0.08 0.32 0.32 -0.12 13 1 0.10 0.12 -0.14 0.04 0.10 -0.02 0.04 0.11 0.16 14 1 -0.03 0.03 0.09 0.15 -0.18 -0.08 0.20 0.30 -0.06 15 1 -0.02 -0.17 -0.10 -0.06 -0.09 0.08 0.04 0.04 -0.16 16 1 -0.03 0.10 -0.01 -0.08 -0.07 0.04 0.06 0.45 0.01 17 1 -0.03 -0.11 -0.08 -0.05 0.49 0.21 -0.01 -0.28 -0.23 13 14 15 A A A Frequencies -- 971.7976 1026.5607 1054.9534 Red. masses -- 1.5112 1.6980 1.6938 Frc consts -- 0.8409 1.0543 1.1107 IR Inten -- 0.3782 1.8573 2.1142 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.03 -0.06 0.06 -0.03 0.02 0.07 -0.04 2 6 -0.06 -0.09 0.02 -0.01 0.03 0.04 -0.07 -0.10 0.01 3 6 0.03 -0.00 0.02 0.14 0.03 0.09 -0.05 -0.12 -0.02 4 6 -0.03 -0.01 -0.02 -0.09 -0.05 -0.10 -0.00 0.13 0.01 5 6 -0.09 0.09 0.01 -0.04 -0.02 -0.03 0.04 0.06 0.03 6 1 -0.05 -0.04 -0.01 -0.16 -0.14 0.03 -0.32 -0.33 -0.12 7 1 0.01 -0.01 0.00 0.06 0.02 0.08 0.46 0.08 0.15 8 1 -0.03 -0.04 -0.01 -0.27 -0.23 -0.07 0.26 -0.08 0.14 9 1 0.09 -0.00 0.04 0.42 -0.05 0.05 0.32 -0.18 0.01 10 1 0.04 -0.00 0.02 0.00 0.18 -0.00 0.04 -0.01 -0.03 11 1 -0.18 0.02 -0.02 0.24 0.03 -0.01 0.23 0.08 -0.12 12 1 -0.15 0.05 0.02 0.26 0.01 -0.09 0.12 -0.03 -0.06 13 1 0.31 0.32 -0.29 -0.24 -0.24 0.27 -0.08 -0.12 0.03 14 1 -0.14 -0.29 0.04 0.31 -0.11 -0.04 -0.15 -0.10 0.03 15 1 0.11 0.57 0.19 0.03 0.18 0.11 -0.05 -0.13 -0.03 16 1 0.17 -0.12 -0.02 0.07 -0.19 -0.03 -0.08 0.14 0.05 17 1 0.16 -0.21 0.03 0.06 -0.09 0.03 -0.06 0.19 0.03 16 17 18 A A A Frequencies -- 1065.7022 1162.1663 1197.7037 Red. masses -- 1.4413 1.9720 1.9041 Frc consts -- 0.9644 1.5693 1.6093 IR Inten -- 1.2138 4.5819 0.5058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 -0.04 -0.03 0.03 0.05 -0.07 0.07 2 6 -0.03 0.05 -0.03 0.16 0.10 0.05 -0.04 0.15 -0.10 3 6 0.13 0.00 -0.05 -0.06 -0.10 -0.07 0.02 -0.08 0.13 4 6 -0.09 -0.02 0.03 -0.01 0.10 0.04 -0.01 0.04 -0.08 5 6 -0.03 -0.04 0.04 -0.11 -0.03 -0.06 0.01 -0.05 -0.00 6 1 -0.17 -0.15 -0.25 -0.18 -0.14 -0.12 -0.12 -0.11 0.10 7 1 -0.08 -0.17 -0.19 0.26 0.02 0.03 0.23 0.13 0.17 8 1 0.28 0.10 0.06 0.28 0.04 0.12 -0.14 -0.21 -0.01 9 1 -0.05 0.14 0.12 -0.17 -0.07 -0.06 0.23 -0.26 -0.09 10 1 0.52 -0.21 0.14 -0.08 -0.11 -0.07 -0.00 0.26 -0.01 11 1 0.13 0.08 -0.15 -0.05 -0.05 0.08 -0.25 -0.01 -0.02 12 1 -0.14 -0.13 0.06 -0.05 -0.03 0.04 -0.33 -0.04 0.15 13 1 -0.05 -0.07 -0.05 -0.06 -0.04 0.09 0.19 0.17 -0.21 14 1 -0.22 0.18 0.01 0.40 0.14 -0.01 -0.12 0.40 -0.09 15 1 0.03 0.02 -0.11 0.05 0.37 0.15 -0.01 -0.12 -0.09 16 1 0.03 0.20 0.00 0.19 -0.33 -0.09 -0.03 0.00 -0.01 17 1 -0.00 -0.25 -0.14 0.16 -0.28 0.03 -0.04 -0.05 -0.08 19 20 21 A A A Frequencies -- 1217.6926 1332.8238 1369.0601 Red. masses -- 1.9399 1.1647 1.2795 Frc consts -- 1.6948 1.2191 1.4130 IR Inten -- 0.5631 0.2612 6.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.09 0.01 0.01 0.04 0.02 0.01 0.04 2 6 -0.10 0.10 0.16 -0.03 -0.02 -0.04 -0.08 -0.06 0.05 3 6 0.07 -0.03 -0.04 0.01 0.02 -0.04 -0.08 0.01 -0.03 4 6 -0.04 -0.00 0.04 -0.02 -0.03 0.08 0.02 -0.02 -0.03 5 6 0.05 -0.02 -0.11 0.00 0.00 -0.00 0.01 0.01 -0.04 6 1 -0.06 -0.04 -0.11 0.04 0.04 -0.11 0.08 0.06 0.07 7 1 -0.02 -0.10 -0.10 -0.13 -0.14 -0.13 -0.00 0.07 0.09 8 1 0.16 0.07 0.05 0.15 0.17 0.04 -0.06 0.02 -0.05 9 1 0.13 0.07 0.12 0.58 0.05 0.17 0.08 0.01 0.01 10 1 0.02 -0.13 -0.02 -0.53 -0.07 -0.16 0.58 -0.04 0.18 11 1 -0.23 -0.14 0.23 0.01 0.05 -0.08 0.08 0.06 -0.12 12 1 0.17 0.31 -0.11 -0.10 -0.08 0.06 -0.02 -0.02 0.04 13 1 0.14 0.21 0.07 0.03 0.00 -0.10 0.07 0.06 -0.12 14 1 -0.22 0.21 0.18 0.28 0.22 -0.13 0.55 0.41 -0.12 15 1 -0.08 -0.21 0.13 0.00 0.01 -0.00 -0.03 -0.01 0.10 16 1 -0.14 -0.38 -0.03 -0.00 0.01 -0.00 -0.06 -0.11 -0.01 17 1 -0.00 0.29 0.15 -0.01 0.02 -0.01 0.02 0.07 0.04 22 23 24 A A A Frequencies -- 1379.1230 1396.6238 1428.6946 Red. masses -- 1.3117 1.3677 1.2694 Frc consts -- 1.4699 1.5718 1.5266 IR Inten -- 3.5213 1.3283 3.3838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.02 -0.02 -0.02 -0.08 -0.06 0.04 2 6 0.10 -0.10 -0.01 0.06 0.09 -0.01 0.02 0.04 -0.00 3 6 -0.03 0.02 0.03 -0.12 -0.01 -0.03 -0.02 -0.01 -0.01 4 6 0.02 -0.01 -0.00 0.00 -0.05 -0.00 0.02 0.01 0.01 5 6 -0.04 0.01 -0.05 -0.02 0.02 0.03 -0.01 -0.09 -0.01 6 1 0.00 -0.03 0.02 0.15 0.15 0.08 -0.04 -0.08 -0.03 7 1 -0.11 0.01 -0.02 -0.02 0.03 0.09 -0.08 -0.00 -0.05 8 1 -0.10 -0.01 -0.03 0.07 0.12 -0.04 -0.07 -0.02 -0.00 9 1 0.17 -0.01 0.04 0.63 0.02 0.21 0.11 -0.01 0.04 10 1 0.02 0.07 0.03 0.37 0.06 0.09 0.05 0.01 0.00 11 1 0.10 -0.01 0.04 -0.01 -0.05 0.08 0.30 0.03 -0.27 12 1 0.09 -0.07 -0.03 0.00 0.04 -0.02 0.34 0.26 -0.05 13 1 -0.06 -0.04 0.01 -0.01 0.03 0.09 0.16 0.32 -0.21 14 1 -0.58 0.67 0.16 -0.21 -0.35 0.07 -0.03 -0.14 0.01 15 1 0.01 0.15 0.08 -0.04 -0.12 -0.13 0.16 0.31 0.09 16 1 0.09 -0.09 -0.06 0.09 -0.11 0.01 -0.00 0.38 -0.05 17 1 0.08 0.03 0.12 0.05 -0.20 -0.10 -0.12 0.27 0.18 25 26 27 A A A Frequencies -- 1441.5680 1452.0079 1516.2629 Red. masses -- 1.2527 1.2201 1.0453 Frc consts -- 1.5338 1.5156 1.4159 IR Inten -- 2.5235 2.8107 1.5265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 0.06 0.04 -0.04 0.02 -0.02 0.01 2 6 0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.00 3 6 0.04 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 4 6 -0.10 -0.05 -0.05 -0.04 -0.03 -0.02 -0.01 0.02 0.01 5 6 -0.00 0.03 0.00 -0.00 -0.09 -0.03 -0.03 0.01 -0.01 6 1 0.23 0.39 0.21 0.12 0.19 0.09 0.08 0.13 0.02 7 1 0.39 0.06 0.30 0.16 0.04 0.16 0.11 -0.17 -0.21 8 1 0.48 0.14 0.02 0.21 0.10 -0.01 -0.03 -0.26 0.09 9 1 -0.13 -0.01 -0.05 0.06 0.03 0.05 -0.04 0.12 0.17 10 1 -0.13 -0.01 -0.02 0.06 0.04 0.00 0.03 0.20 -0.06 11 1 0.16 0.03 -0.16 -0.22 -0.04 0.22 -0.16 0.11 -0.31 12 1 0.23 0.09 -0.03 -0.29 -0.15 0.03 -0.08 0.34 0.03 13 1 0.07 0.13 -0.16 -0.11 -0.21 0.21 -0.07 -0.15 0.11 14 1 -0.07 0.09 0.01 -0.00 -0.00 0.01 0.02 0.01 -0.01 15 1 -0.05 -0.08 -0.04 0.15 0.33 0.16 -0.13 -0.23 -0.03 16 1 0.04 -0.08 0.00 -0.04 0.41 -0.06 0.34 0.17 -0.10 17 1 0.04 -0.06 -0.02 -0.11 0.31 0.22 0.27 -0.02 0.35 28 29 30 A A A Frequencies -- 1520.9202 1526.1156 1530.6078 Red. masses -- 1.0478 1.0533 1.0491 Frc consts -- 1.4281 1.4454 1.4481 IR Inten -- 0.8614 0.8957 2.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.02 0.01 -0.01 -0.00 -0.04 -0.03 2 6 0.01 0.02 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.02 3 6 -0.01 0.00 0.01 -0.00 -0.05 -0.01 0.00 -0.00 0.01 4 6 -0.00 -0.01 0.03 -0.01 0.01 0.01 -0.00 -0.02 0.02 5 6 0.01 0.01 -0.03 0.02 0.00 -0.00 0.01 0.01 -0.00 6 1 0.08 0.08 -0.38 0.12 0.17 -0.07 0.06 0.05 -0.32 7 1 0.22 -0.03 0.07 0.20 -0.19 -0.20 0.18 0.01 0.12 8 1 -0.25 0.17 -0.10 -0.08 -0.23 0.07 -0.20 0.21 -0.10 9 1 0.04 -0.07 -0.08 -0.11 0.25 0.38 -0.04 -0.01 -0.01 10 1 0.01 -0.07 0.04 0.05 0.45 -0.16 -0.03 0.02 -0.01 11 1 -0.22 0.04 -0.02 0.20 -0.10 0.26 0.33 -0.00 -0.15 12 1 0.22 -0.04 -0.03 0.04 -0.31 -0.02 -0.40 0.28 0.07 13 1 -0.06 -0.18 -0.25 0.09 0.19 -0.08 0.07 0.26 0.51 14 1 -0.05 -0.06 0.01 0.03 0.01 -0.02 -0.01 0.05 -0.01 15 1 -0.13 -0.12 0.46 0.00 0.03 0.10 -0.01 0.02 0.09 16 1 -0.27 0.21 0.02 -0.17 -0.01 0.04 -0.12 -0.01 0.03 17 1 0.23 -0.23 0.04 -0.04 -0.04 -0.11 -0.01 -0.06 -0.08 31 32 33 A A A Frequencies -- 1533.3013 1544.9000 1548.5354 Red. masses -- 1.0631 1.0445 1.0561 Frc consts -- 1.4726 1.4688 1.4921 IR Inten -- 7.4077 10.9393 3.1769 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 2 6 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.03 0.01 -0.01 3 6 0.01 -0.05 -0.02 -0.01 0.02 -0.00 0.02 -0.03 -0.01 4 6 0.01 -0.02 -0.01 0.00 0.02 -0.03 0.02 -0.02 -0.01 5 6 0.02 0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.02 6 1 -0.10 -0.16 0.09 -0.07 -0.06 0.43 -0.15 -0.23 0.02 7 1 -0.19 0.18 0.19 -0.24 0.00 -0.13 -0.23 0.25 0.28 8 1 0.09 0.20 -0.06 0.29 -0.25 0.13 0.06 0.33 -0.11 9 1 -0.11 0.22 0.32 0.07 -0.04 -0.06 -0.10 0.10 0.14 10 1 0.01 0.37 -0.15 -0.03 -0.09 0.02 -0.04 0.17 -0.09 11 1 -0.24 0.11 -0.29 0.13 -0.01 -0.02 0.17 -0.08 0.19 12 1 0.05 0.28 0.01 -0.13 0.06 0.02 -0.02 -0.21 -0.01 13 1 -0.09 -0.23 -0.03 0.02 0.10 0.16 0.08 0.17 -0.02 14 1 -0.02 0.03 0.02 -0.02 -0.02 -0.01 0.06 -0.03 -0.03 15 1 0.05 0.12 0.08 -0.11 -0.07 0.46 -0.14 -0.25 0.05 16 1 -0.25 -0.11 0.07 -0.35 0.18 0.05 0.25 0.19 -0.08 17 1 -0.13 -0.03 -0.23 0.18 -0.24 -0.04 0.28 -0.07 0.31 34 35 36 A A A Frequencies -- 3015.4082 3031.8509 3035.7863 Red. masses -- 1.0827 1.0419 1.0570 Frc consts -- 5.8003 5.6427 5.7397 IR Inten -- 14.7532 19.7754 48.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.02 -0.03 -0.01 -0.01 0.02 2 6 -0.02 -0.00 -0.07 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 3 6 -0.01 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.06 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 5 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 6 1 -0.00 0.00 -0.00 0.03 -0.03 0.00 0.06 -0.05 0.00 7 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.05 0.03 8 1 -0.01 0.01 0.04 -0.00 0.00 0.01 0.00 -0.00 -0.02 9 1 -0.02 -0.08 0.06 0.06 0.30 -0.21 0.10 0.55 -0.39 10 1 0.09 -0.10 -0.31 -0.05 0.05 0.18 -0.13 0.14 0.43 11 1 0.00 -0.02 -0.00 -0.03 -0.45 -0.16 0.01 0.16 0.06 12 1 -0.03 0.00 -0.14 0.12 -0.00 0.55 -0.06 0.00 -0.30 13 1 -0.01 0.01 0.00 -0.41 0.21 -0.07 0.21 -0.10 0.03 14 1 0.23 0.01 0.88 0.05 0.00 0.17 0.05 0.00 0.20 15 1 -0.04 0.01 -0.00 0.05 -0.02 0.01 -0.17 0.07 -0.03 16 1 -0.02 -0.01 -0.09 -0.02 -0.01 -0.09 0.03 0.01 0.14 17 1 0.03 0.01 -0.02 -0.03 -0.02 0.03 0.10 0.07 -0.08 37 38 39 A A A Frequencies -- 3043.5500 3051.1356 3064.1005 Red. masses -- 1.0363 1.0365 1.1019 Frc consts -- 5.6559 5.6850 6.0952 IR Inten -- 11.5632 25.6120 27.3775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 3 6 -0.00 0.01 0.00 0.00 0.01 -0.00 0.02 0.02 -0.08 4 6 0.02 0.01 0.01 -0.04 -0.02 -0.02 -0.01 -0.00 0.02 5 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.00 0.00 6 1 -0.24 0.19 -0.01 0.41 -0.31 0.02 0.00 -0.01 0.01 7 1 -0.06 -0.23 0.16 0.10 0.38 -0.27 0.03 0.11 -0.07 8 1 0.06 -0.09 -0.28 -0.10 0.14 0.44 0.04 -0.06 -0.16 9 1 -0.02 -0.10 0.07 -0.01 -0.08 0.05 -0.08 -0.46 0.30 10 1 0.03 -0.03 -0.10 0.01 -0.02 -0.05 -0.20 0.25 0.69 11 1 -0.01 -0.10 -0.03 -0.00 -0.06 -0.02 0.00 -0.02 -0.01 12 1 0.03 -0.00 0.13 0.01 -0.00 0.07 -0.01 -0.00 -0.05 13 1 -0.09 0.05 -0.01 -0.04 0.02 -0.01 -0.10 0.05 -0.01 14 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.03 0.05 0.00 0.20 15 1 -0.42 0.19 -0.08 -0.28 0.13 -0.05 -0.02 0.01 -0.00 16 1 0.11 0.04 0.50 0.07 0.02 0.30 -0.01 -0.00 -0.02 17 1 0.29 0.21 -0.22 0.17 0.12 -0.13 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 3096.4125 3103.8031 3106.8522 Red. masses -- 1.1016 1.1025 1.1019 Frc consts -- 6.2229 6.2578 6.2664 IR Inten -- 19.0838 24.8709 86.0752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 0.02 -0.06 -0.03 -0.04 0.05 -0.01 2 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 3 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.02 0.02 0.02 5 6 0.02 -0.01 0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.04 6 1 -0.03 0.02 -0.00 0.21 -0.16 0.01 0.19 -0.14 0.01 7 1 0.00 0.01 -0.01 -0.03 -0.08 0.06 0.01 0.04 -0.02 8 1 0.00 0.00 0.00 0.02 -0.04 -0.12 0.06 -0.09 -0.27 9 1 -0.00 -0.03 0.02 0.00 0.02 -0.02 -0.00 -0.03 0.02 10 1 -0.02 0.02 0.05 0.01 -0.01 -0.02 0.00 -0.01 -0.02 11 1 0.01 0.34 0.10 0.05 0.62 0.21 -0.03 -0.34 -0.12 12 1 0.13 -0.01 0.66 0.05 -0.02 0.20 0.02 0.01 0.14 13 1 0.44 -0.23 0.05 -0.34 0.16 -0.06 0.47 -0.23 0.07 14 1 0.02 -0.00 0.10 0.02 0.00 0.08 0.02 0.00 0.09 15 1 -0.24 0.11 -0.04 0.36 -0.17 0.06 0.42 -0.19 0.07 16 1 -0.05 -0.02 -0.25 0.05 0.03 0.27 0.09 0.04 0.42 17 1 0.00 -0.00 0.01 0.08 0.07 -0.08 -0.03 -0.01 0.01 43 44 45 A A A Frequencies -- 3110.5206 3112.7669 3123.5406 Red. masses -- 1.1018 1.1013 1.1023 Frc consts -- 6.2810 6.2873 6.3363 IR Inten -- 33.1920 15.1467 82.9018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 6 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.02 4 6 -0.03 0.06 -0.02 0.04 -0.03 -0.04 0.02 0.03 -0.06 5 6 -0.01 -0.02 0.05 -0.06 -0.01 0.02 0.03 0.02 -0.05 6 1 0.46 -0.33 0.01 -0.33 0.25 -0.02 0.03 -0.02 -0.01 7 1 -0.14 -0.44 0.31 -0.00 -0.05 0.02 -0.13 -0.46 0.31 8 1 0.00 -0.00 -0.05 -0.10 0.16 0.49 -0.10 0.17 0.47 9 1 -0.02 -0.09 0.06 -0.01 -0.03 0.02 -0.02 -0.10 0.07 10 1 0.00 -0.00 -0.00 -0.03 0.04 0.12 -0.03 0.04 0.12 11 1 -0.01 -0.14 -0.05 -0.00 -0.04 -0.02 -0.00 0.00 -0.00 12 1 -0.01 0.01 -0.07 0.01 0.00 0.05 0.01 -0.00 0.05 13 1 0.05 -0.02 0.01 0.10 -0.05 0.01 0.04 -0.02 0.00 14 1 -0.02 -0.00 -0.07 0.01 0.00 0.02 0.02 0.00 0.07 15 1 -0.03 0.01 0.01 0.37 -0.18 0.07 -0.06 0.03 -0.02 16 1 -0.09 -0.04 -0.38 -0.02 -0.00 -0.02 0.08 0.03 0.33 17 1 0.27 0.21 -0.20 0.38 0.30 -0.30 -0.34 -0.25 0.25 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 72.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 266.802734 516.601239 674.788916 X 0.999966 0.008180 -0.000997 Y -0.008179 0.999966 0.000967 Z 0.001005 -0.000959 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32464 0.16766 0.12836 Rotational constants (GHZ): 6.76433 3.49349 2.67453 1 imaginary frequencies ignored. Zero-point vibrational energy 423701.6 (Joules/Mol) 101.26711 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 339.78 392.85 412.80 428.38 536.71 (Kelvin) 564.61 710.48 1070.33 1121.08 1315.44 1343.85 1398.20 1476.99 1517.84 1533.31 1672.10 1723.23 1751.99 1917.64 1969.77 1984.25 2009.43 2055.57 2074.09 2089.12 2181.56 2188.26 2195.74 2202.20 2206.08 2222.77 2228.00 4338.50 4362.16 4367.82 4378.99 4389.90 4408.56 4455.05 4465.68 4470.07 4475.35 4478.58 4494.08 Zero-point correction= 0.161379 (Hartree/Particle) Thermal correction to Energy= 0.167462 Thermal correction to Enthalpy= 0.168406 Thermal correction to Gibbs Free Energy= 0.132658 Sum of electronic and zero-point Energies= -197.601528 Sum of electronic and thermal Energies= -197.595446 Sum of electronic and thermal Enthalpies= -197.594501 Sum of electronic and thermal Free Energies= -197.630250 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.084 22.732 75.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 26.034 Vibrational 103.307 16.770 10.463 Vibration 1 0.655 1.785 1.832 Vibration 2 0.676 1.723 1.577 Vibration 3 0.684 1.698 1.492 Vibration 4 0.691 1.678 1.430 Vibration 5 0.744 1.527 1.067 Vibration 6 0.760 1.486 0.991 Vibration 7 0.849 1.264 0.674 Q Log10(Q) Ln(Q) Total Bot 0.958876D-61 -61.018237 -140.499684 Total V=0 0.162582D+14 13.211073 30.419621 Vib (Bot) 0.365055D-73 -73.437642 -169.096419 Vib (Bot) 1 0.831729D+00 -0.080018 -0.184249 Vib (Bot) 2 0.706689D+00 -0.150771 -0.347164 Vib (Bot) 3 0.667640D+00 -0.175457 -0.404006 Vib (Bot) 4 0.639545D+00 -0.194129 -0.446999 Vib (Bot) 5 0.487041D+00 -0.312434 -0.719407 Vib (Bot) 6 0.456699D+00 -0.340369 -0.783730 Vib (Bot) 7 0.334651D+00 -0.475407 -1.094666 Vib (V=0) 0.618970D+01 0.791669 1.822886 Vib (V=0) 1 0.147045D+01 0.167450 0.385568 Vib (V=0) 2 0.136568D+01 0.135350 0.311656 Vib (V=0) 3 0.133411D+01 0.125192 0.288266 Vib (V=0) 4 0.131180D+01 0.117867 0.271399 Vib (V=0) 5 0.119800D+01 0.078458 0.180657 Vib (V=0) 6 0.117718D+01 0.070843 0.163123 Vib (V=0) 7 0.110166D+01 0.042047 0.096816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240603D+08 7.381302 16.996075 Rotational 0.109170D+06 5.038102 11.600660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004111 0.000000368 0.000010399 2 6 -0.000026588 -0.000019534 -0.000009887 3 6 0.000027167 0.000003320 0.000009721 4 6 -0.000006390 0.000002308 -0.000007449 5 6 0.000003876 0.000013339 0.000003095 6 1 -0.000000302 -0.000000100 0.000002524 7 1 -0.000003389 0.000002916 -0.000000231 8 1 0.000000583 0.000001716 -0.000000395 9 1 -0.000005182 0.000001914 0.000001851 10 1 -0.000001879 -0.000002230 0.000001072 11 1 -0.000004934 0.000002838 0.000000498 12 1 0.000004273 0.000001344 -0.000000060 13 1 -0.000000761 -0.000005767 -0.000003107 14 1 0.000007596 0.000002595 -0.000003958 15 1 -0.000001525 -0.000002285 0.000000762 16 1 0.000001547 -0.000001517 -0.000003047 17 1 0.000001796 -0.000001227 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027167 RMS 0.000007329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020251 RMS 0.000004142 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00393 0.00256 0.00336 0.00406 0.03339 Eigenvalues --- 0.03645 0.04089 0.04323 0.04589 0.04697 Eigenvalues --- 0.04790 0.04832 0.04847 0.04949 0.05014 Eigenvalues --- 0.07892 0.11654 0.12297 0.12512 0.12581 Eigenvalues --- 0.12801 0.13124 0.14524 0.15038 0.15470 Eigenvalues --- 0.16466 0.18680 0.18956 0.24201 0.27800 Eigenvalues --- 0.28611 0.29442 0.31888 0.32612 0.32907 Eigenvalues --- 0.33284 0.33453 0.33519 0.33560 0.33700 Eigenvalues --- 0.33852 0.34148 0.34444 0.34591 0.35248 Eigenvectors required to have negative eigenvalues: D13 D10 D15 D16 D14 1 0.35088 0.34377 0.33602 0.33514 0.33323 D12 D11 D18 D17 D8 1 0.32890 0.32612 0.32028 0.31750 -0.02073 Angle between quadratic step and forces= 73.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044036 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90500 -0.00001 0.00000 -0.00004 -0.00004 2.90496 R2 2.07240 -0.00000 0.00000 0.00000 0.00000 2.07240 R3 2.07539 0.00000 0.00000 -0.00000 -0.00000 2.07539 R4 2.07283 0.00000 0.00000 0.00001 0.00001 2.07284 R5 2.96188 0.00001 0.00000 0.00010 0.00010 2.96198 R6 2.90551 -0.00001 0.00000 -0.00005 -0.00005 2.90546 R7 2.07695 -0.00000 0.00000 -0.00000 -0.00000 2.07694 R8 2.90073 -0.00001 0.00000 -0.00004 -0.00004 2.90069 R9 2.07533 -0.00000 0.00000 -0.00001 -0.00001 2.07532 R10 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07423 R11 2.07171 0.00000 0.00000 0.00000 0.00000 2.07172 R12 2.07034 0.00000 0.00000 0.00000 0.00000 2.07035 R13 2.07066 -0.00000 0.00000 -0.00000 -0.00000 2.07066 R14 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R15 2.07244 0.00000 0.00000 0.00001 0.00001 2.07245 R16 2.06996 -0.00000 0.00000 -0.00001 -0.00001 2.06995 A1 1.94252 -0.00000 0.00000 -0.00001 -0.00001 1.94251 A2 1.93395 -0.00000 0.00000 -0.00000 -0.00000 1.93395 A3 1.94616 0.00000 0.00000 0.00003 0.00003 1.94619 A4 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A5 1.88157 -0.00000 0.00000 -0.00001 -0.00001 1.88156 A6 1.87920 -0.00000 0.00000 -0.00001 -0.00001 1.87918 A7 1.93108 0.00000 0.00000 -0.00005 -0.00005 1.93102 A8 1.92156 0.00000 0.00000 0.00005 0.00005 1.92161 A9 1.86793 -0.00000 0.00000 -0.00001 -0.00001 1.86792 A10 2.00474 -0.00001 0.00000 0.00001 0.00001 2.00475 A11 1.87277 -0.00000 0.00000 -0.00005 -0.00005 1.87272 A12 1.85872 0.00000 0.00000 0.00006 0.00006 1.85878 A13 2.05035 -0.00002 0.00000 -0.00010 -0.00010 2.05025 A14 1.89507 0.00000 0.00000 -0.00002 -0.00002 1.89505 A15 1.89879 0.00001 0.00000 0.00001 0.00001 1.89879 A16 1.88277 0.00001 0.00000 0.00006 0.00006 1.88283 A17 1.88774 0.00001 0.00000 0.00003 0.00003 1.88776 A18 1.83772 -0.00000 0.00000 0.00003 0.00003 1.83776 A19 1.92053 0.00000 0.00000 0.00005 0.00005 1.92058 A20 1.95765 -0.00001 0.00000 -0.00004 -0.00004 1.95761 A21 1.95596 -0.00000 0.00000 -0.00001 -0.00001 1.95595 A22 1.87385 0.00000 0.00000 -0.00001 -0.00001 1.87384 A23 1.87356 -0.00000 0.00000 0.00000 0.00000 1.87356 A24 1.87839 0.00000 0.00000 0.00001 0.00001 1.87840 A25 1.92136 0.00000 0.00000 0.00002 0.00002 1.92138 A26 1.95115 -0.00000 0.00000 -0.00002 -0.00002 1.95113 A27 1.95781 -0.00000 0.00000 0.00002 0.00002 1.95783 A28 1.87368 -0.00000 0.00000 -0.00002 -0.00002 1.87367 A29 1.87549 -0.00000 0.00000 -0.00000 -0.00000 1.87549 A30 1.88069 0.00000 0.00000 -0.00000 -0.00000 1.88069 D1 -0.97465 -0.00000 0.00000 -0.00090 -0.00090 -0.97554 D2 3.07374 -0.00000 0.00000 -0.00091 -0.00091 3.07283 D3 1.06037 -0.00000 0.00000 -0.00100 -0.00100 1.05938 D4 1.11379 -0.00000 0.00000 -0.00090 -0.00090 1.11288 D5 -1.12101 -0.00000 0.00000 -0.00091 -0.00091 -1.12192 D6 -3.13438 -0.00000 0.00000 -0.00100 -0.00100 -3.13538 D7 -3.07644 -0.00000 0.00000 -0.00090 -0.00090 -3.07734 D8 0.97194 -0.00000 0.00000 -0.00091 -0.00091 0.97103 D9 -1.04143 -0.00000 0.00000 -0.00100 -0.00100 -1.04242 D10 -2.13446 -0.00000 0.00000 -0.00040 -0.00040 -2.13486 D11 0.00652 -0.00000 0.00000 -0.00040 -0.00040 0.00612 D12 1.99793 0.00000 0.00000 -0.00037 -0.00037 1.99756 D13 0.05418 0.00000 0.00000 -0.00037 -0.00037 0.05380 D14 2.19515 0.00000 0.00000 -0.00037 -0.00037 2.19478 D15 -2.09662 0.00000 0.00000 -0.00034 -0.00034 -2.09696 D16 2.11671 0.00000 0.00000 -0.00033 -0.00033 2.11637 D17 -2.02550 0.00000 0.00000 -0.00033 -0.00033 -2.02584 D18 -0.03409 0.00000 0.00000 -0.00030 -0.00030 -0.03439 D19 -1.00067 -0.00000 0.00000 -0.00038 -0.00038 -1.00105 D20 1.08020 -0.00000 0.00000 -0.00040 -0.00040 1.07980 D21 -3.08813 -0.00000 0.00000 -0.00041 -0.00041 -3.08853 D22 3.08893 -0.00000 0.00000 -0.00036 -0.00036 3.08857 D23 -1.11338 -0.00000 0.00000 -0.00038 -0.00038 -1.11376 D24 1.00148 -0.00000 0.00000 -0.00038 -0.00038 1.00109 D25 1.01851 0.00000 0.00000 -0.00034 -0.00034 1.01817 D26 3.09938 0.00000 0.00000 -0.00035 -0.00035 3.09902 D27 -1.06895 -0.00000 0.00000 -0.00036 -0.00036 -1.06931 D28 3.12590 0.00000 0.00000 0.00005 0.00005 3.12594 D29 -1.07257 0.00000 0.00000 0.00004 0.00004 -1.07253 D30 1.04264 -0.00000 0.00000 0.00001 0.00001 1.04266 D31 0.97864 0.00000 0.00000 0.00009 0.00009 0.97873 D32 3.06336 0.00000 0.00000 0.00008 0.00008 3.06344 D33 -1.10461 0.00000 0.00000 0.00006 0.00006 -1.10455 D34 -1.00089 -0.00000 0.00000 0.00000 0.00000 -1.00089 D35 1.08382 -0.00000 0.00000 -0.00000 -0.00000 1.08382 D36 -3.08414 -0.00000 0.00000 -0.00003 -0.00003 -3.08417 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.717368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5373 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5674 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5375 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0991 -DE/DX = 0.0 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0976 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0965 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0967 -DE/DX = 0.0 ! ! R16 R(5,17) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.2984 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.807 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.5068 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.574 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.8062 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6701 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6425 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0972 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.0244 -DE/DX = 0.0 ! ! A10 A(3,2,5) 114.8634 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.3019 -DE/DX = 0.0 ! ! A12 A(5,2,14) 106.4969 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.4762 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.5794 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.7925 -DE/DX = 0.0 ! ! A16 A(4,3,9) 107.8746 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.1593 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.2938 -DE/DX = 0.0 ! ! A19 A(3,4,6) 110.0382 -DE/DX = 0.0 ! ! A20 A(3,4,7) 112.1651 -DE/DX = 0.0 ! ! A21 A(3,4,8) 112.0681 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.3635 -DE/DX = 0.0 ! ! A23 A(6,4,8) 107.3469 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6237 -DE/DX = 0.0 ! ! A25 A(2,5,15) 110.0859 -DE/DX = 0.0 ! ! A26 A(2,5,16) 111.7927 -DE/DX = 0.0 ! ! A27 A(2,5,17) 112.1743 -DE/DX = 0.0 ! ! A28 A(15,5,16) 107.3542 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.4578 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.7557 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -55.843 -DE/DX = 0.0 ! ! D2 D(11,1,2,5) 176.1125 -DE/DX = 0.0 ! ! D3 D(11,1,2,14) 60.7548 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 63.8152 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -64.2293 -DE/DX = 0.0 ! ! D6 D(12,1,2,14) -179.5869 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -176.2673 -DE/DX = 0.0 ! ! D8 D(13,1,2,5) 55.6883 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -59.6694 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -122.2955 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) 0.3734 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 114.4729 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 3.104 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) 125.773 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) -120.1276 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 121.2784 -DE/DX = 0.0 ! ! D17 D(14,2,3,9) -116.0527 -DE/DX = 0.0 ! ! D18 D(14,2,3,10) -1.9532 -DE/DX = 0.0 ! ! D19 D(1,2,5,15) -57.3342 -DE/DX = 0.0 ! ! D20 D(1,2,5,16) 61.8909 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) -176.9366 -DE/DX = 0.0 ! ! D22 D(3,2,5,15) 176.9829 -DE/DX = 0.0 ! ! D23 D(3,2,5,16) -63.792 -DE/DX = 0.0 ! ! D24 D(3,2,5,17) 57.3804 -DE/DX = 0.0 ! ! D25 D(14,2,5,15) 58.3562 -DE/DX = 0.0 ! ! D26 D(14,2,5,16) 177.5813 -DE/DX = 0.0 ! ! D27 D(14,2,5,17) -61.2462 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) 179.1006 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -61.454 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 59.7391 -DE/DX = 0.0 ! ! D31 D(9,3,4,6) 56.0722 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 175.5176 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -63.2893 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -57.3468 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 62.0986 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -176.7084 -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 0.429688D-01 0.109216D+00 0.364304D+00 x 0.612635D-02 0.155716D-01 0.519413D-01 y 0.351564D-01 0.893586D-01 0.298068D+00 z 0.239335D-01 0.608328D-01 0.202916D+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 0.537278D+02 0.796163D+01 0.885851D+01 aniso 0.805021D+01 0.119292D+01 0.132730D+01 xx 0.557701D+02 0.826428D+01 0.919525D+01 yx 0.463648D+00 0.687055D-01 0.764452D-01 yy 0.508676D+02 0.753781D+01 0.838694D+01 zx 0.299104D+01 0.443226D+00 0.493155D+00 zy -0.243527D+01 -0.360870D+00 -0.401522D+00 zz 0.545455D+02 0.808281D+01 0.899334D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01067514 0.01293774 0.00498977 6 -0.43581779 -2.40004069 1.56568987 6 2.14077102 -3.46295785 2.56776009 6 2.84445186 -6.17938854 1.83285180 6 -2.03523300 -4.29754471 0.05461296 1 4.69333626 -6.67317187 2.62645542 1 1.47707974 -7.56065384 2.54610342 1 2.96873083 -6.42263635 -0.21971452 1 3.66708473 -2.21305516 1.92346756 1 2.15975109 -3.32767425 4.63749198 1 1.01640652 1.44420126 1.09650980 1 1.10434846 -0.39669644 -1.69682732 1 -1.80633095 0.84930352 -0.60553855 1 -1.56779672 -1.86157457 3.22170433 1 -3.84057044 -3.43550673 -0.48534894 1 -1.08516089 -4.88683013 -1.69040750 1 -2.46344669 -6.00282723 1.14703159 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.429688D-01 0.109216D+00 0.364304D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.429688D-01 0.109216D+00 0.364304D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.537278D+02 0.796163D+01 0.885851D+01 aniso 0.805021D+01 0.119292D+01 0.132730D+01 xx 0.547553D+02 0.811391D+01 0.902794D+01 yx -0.200469D+01 -0.297064D+00 -0.330528D+00 yy 0.559560D+02 0.829182D+01 0.922590D+01 zx 0.273638D+01 0.405489D+00 0.451168D+00 zy -0.133596D+01 -0.197969D+00 -0.220270D+00 zz 0.504719D+02 0.747917D+01 0.832170D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C5H12\BESSELMAN\04-Sep-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C5H12 neopentane 240º\\0,1\C,-0.0057117639,0.0064864204,-0.0033 254314\C,-0.0143298529,-0.0288260344,1.533501923\C,1.4490871389,-0.017 7581471,2.0946683134\C,1.8688488468,-1.1832821227,3.001081403\C,-0.888 4310657,-1.1920556065,2.0303378185\H,2.9139158102,-1.0619371253,3.3092 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EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 8 minutes 55.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 4 05:09:35 2020.