Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514866/Gau-1715.inp" -scrdir="/scratch/webmo-13362/514866/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1716. 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 120º ------------------------ 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 146.42836 D4 119.60541 D5 -119.96612 D6 123.23764 D7 -121.95416 D8 -58.22174 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) -116.7624 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -1.9542 estimate D2E/DX2 ! ! D13 D(5,2,3,4) -115.9309 estimate D2E/DX2 ! ! D14 D(5,2,3,9) 7.3068 estimate D2E/DX2 ! ! D15 D(5,2,3,10) 122.115 estimate D2E/DX2 ! ! D16 D(14,2,3,4) 2.6185 estimate D2E/DX2 ! ! D17 D(14,2,3,9) 125.8561 estimate D2E/DX2 ! ! D18 D(14,2,3,10) -119.3357 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 2.863346 1.171023 3.245690 7 1 0 1.639161 2.147133 2.421041 8 1 0 1.215248 1.233625 3.876361 9 1 0 1.611854 -0.929986 2.640788 10 1 0 2.134491 -0.035561 1.222756 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 3.658522 0.000000 6 H 4.483810 3.534560 2.179985 1.096069 4.529314 7 H 3.627461 2.842595 2.183285 1.097387 4.153944 8 H 4.245566 2.911355 2.193596 1.095565 3.637622 9 H 3.230590 2.164145 1.100458 2.164968 2.517950 10 H 2.460173 2.157646 1.099097 2.154517 3.287746 11 H 1.096687 2.188971 2.769389 3.598676 3.488903 12 H 1.098092 2.183625 2.804797 4.177156 2.801125 13 H 1.096563 2.188153 3.493673 4.538188 2.763416 14 H 2.146118 1.101577 2.147502 2.544391 2.147086 15 H 2.745593 2.183459 3.512359 4.535654 1.096551 16 H 2.809234 2.182546 2.821655 4.157319 1.098327 17 H 3.492389 2.197245 2.839634 3.605324 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 4.328081 3.286492 4.343928 3.683909 2.436847 12 H 4.824936 4.315366 4.833788 3.239500 2.476795 13 H 5.444816 4.411660 4.970002 4.136877 3.548311 14 H 3.621931 2.502938 2.641845 2.904359 2.862419 15 H 5.485564 4.860955 4.467413 3.600729 4.161102 16 H 4.854497 4.775800 4.272488 2.478306 3.322374 17 H 4.434089 4.239916 3.276923 2.584643 3.781546 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 -1.279594 -1.257939 -0.029087 2 6 0 -0.443014 0.006408 -0.275727 3 6 0 0.851397 -0.029598 0.561171 4 6 0 2.150352 0.018904 -0.251637 5 6 0 -1.280280 1.266577 -0.009026 6 1 0 3.024975 -0.079085 0.401664 7 1 0 2.189964 -0.798477 -0.982784 8 1 0 2.256850 0.960695 -0.801138 9 1 0 0.834847 0.805966 1.277110 10 1 0 0.847603 -0.946652 1.166985 11 1 0 -0.708921 -2.166272 -0.257089 12 1 0 -1.596621 -1.319229 1.020457 13 1 0 -2.184206 -1.265230 -0.648823 14 1 0 -0.150575 0.014282 -1.337748 15 1 0 -2.196258 1.263647 -0.611853 16 1 0 -1.578613 1.319879 1.046663 17 1 0 -0.732210 2.184357 -0.247604 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9412902 3.2099179 2.5273987 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 190.7543014043 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= 4.20D-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) = -197.766340397 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0104 ********************************************************************** 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 -- -10.18161 -10.17308 -10.17081 -10.16852 -10.16824 Alpha occ. eigenvalues -- -0.80164 -0.72712 -0.67627 -0.61736 -0.55391 Alpha occ. eigenvalues -- -0.44613 -0.44309 -0.43207 -0.39576 -0.38656 Alpha occ. eigenvalues -- -0.37833 -0.35652 -0.34213 -0.31344 -0.31200 Alpha occ. eigenvalues -- -0.30864 Alpha virt. eigenvalues -- 0.08890 0.12173 0.13704 0.14334 0.15512 Alpha virt. eigenvalues -- 0.15792 0.16754 0.17348 0.18555 0.19918 Alpha virt. eigenvalues -- 0.20182 0.20441 0.21999 0.25805 0.28860 Alpha virt. eigenvalues -- 0.30367 0.50600 0.52079 0.52748 0.53805 Alpha virt. eigenvalues -- 0.58132 0.59591 0.60703 0.64548 0.67577 Alpha virt. eigenvalues -- 0.71915 0.73834 0.75800 0.80388 0.83121 Alpha virt. eigenvalues -- 0.84227 0.87964 0.88434 0.89834 0.90320 Alpha virt. eigenvalues -- 0.91752 0.92031 0.93835 0.97003 0.97337 Alpha virt. eigenvalues -- 0.98864 0.99211 1.00247 1.02172 1.17944 Alpha virt. eigenvalues -- 1.36647 1.45109 1.46137 1.56586 1.68602 Alpha virt. eigenvalues -- 1.70238 1.73256 1.78381 1.88338 1.89540 Alpha virt. eigenvalues -- 1.92254 1.98673 1.99439 2.04068 2.12354 Alpha virt. eigenvalues -- 2.13117 2.18478 2.25135 2.25738 2.29045 Alpha virt. eigenvalues -- 2.33897 2.37334 2.44122 2.48880 2.50861 Alpha virt. eigenvalues -- 2.66346 2.71772 2.73698 4.13008 4.21534 Alpha virt. eigenvalues -- 4.28764 4.42710 4.60801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105290 0.383855 -0.041227 0.001898 -0.055193 -0.000194 2 C 0.383855 4.838920 0.368479 -0.030426 0.384147 0.004278 3 C -0.041227 0.368479 5.022748 0.369829 -0.039229 -0.028926 4 C 0.001898 -0.030426 0.369829 5.056759 0.001837 0.371746 5 C -0.055193 0.384147 -0.039229 0.001837 5.099609 -0.000167 6 H -0.000194 0.004278 -0.028926 0.371746 -0.000167 0.582384 7 H 0.000494 -0.005443 -0.036194 0.378441 0.000078 -0.031827 8 H 0.000063 -0.003888 -0.033965 0.378370 0.000432 -0.032380 9 H 0.003107 -0.044496 0.372819 -0.036858 -0.009192 -0.002320 10 H -0.009467 -0.046981 0.376305 -0.038324 0.003532 -0.003658 11 H 0.370310 -0.030319 -0.004491 0.000433 0.005241 -0.000047 12 H 0.371824 -0.033748 -0.007241 0.000063 -0.005340 0.000010 13 H 0.368923 -0.031023 0.005400 -0.000174 -0.003955 0.000003 14 H -0.045870 0.388235 -0.062005 -0.006021 -0.046094 0.000328 15 H -0.004469 -0.031054 0.005111 -0.000161 0.370070 0.000003 16 H -0.005225 -0.033607 -0.007478 0.000055 0.371599 0.000008 17 H 0.005220 -0.029519 -0.003225 0.000421 0.370439 -0.000036 7 8 9 10 11 12 1 C 0.000494 0.000063 0.003107 -0.009467 0.370310 0.371824 2 C -0.005443 -0.003888 -0.044496 -0.046981 -0.030319 -0.033748 3 C -0.036194 -0.033965 0.372819 0.376305 -0.004491 -0.007241 4 C 0.378441 0.378370 -0.036858 -0.038324 0.000433 0.000063 5 C 0.000078 0.000432 -0.009192 0.003532 0.005241 -0.005340 6 H -0.031827 -0.032380 -0.002320 -0.003658 -0.000047 0.000010 7 H 0.580345 -0.033192 0.005180 -0.003850 0.000462 0.000011 8 H -0.033192 0.578667 -0.004845 0.005156 -0.000003 -0.000003 9 H 0.005180 -0.004845 0.609274 -0.036274 -0.000011 0.000780 10 H -0.003850 0.005156 -0.036274 0.609055 0.002712 0.003045 11 H 0.000462 -0.000003 -0.000011 0.002712 0.582418 -0.032175 12 H 0.000011 -0.000003 0.000780 0.003045 -0.032175 0.584951 13 H -0.000052 0.000008 -0.000253 0.000419 -0.031029 -0.032307 14 H 0.003243 0.001920 0.004891 0.004553 -0.003095 0.005795 15 H 0.000007 -0.000042 0.000303 -0.000238 -0.000027 -0.000207 16 H -0.000000 0.000012 0.003749 0.000596 -0.000042 0.005186 17 H 0.000004 0.000447 0.001871 -0.000047 -0.000189 -0.000033 13 14 15 16 17 1 C 0.368923 -0.045870 -0.004469 -0.005225 0.005220 2 C -0.031023 0.388235 -0.031054 -0.033607 -0.029519 3 C 0.005400 -0.062005 0.005111 -0.007478 -0.003225 4 C -0.000174 -0.006021 -0.000161 0.000055 0.000421 5 C -0.003955 -0.046094 0.370070 0.371599 0.370439 6 H 0.000003 0.000328 0.000003 0.000008 -0.000036 7 H -0.000052 0.003243 0.000007 -0.000000 0.000004 8 H 0.000008 0.001920 -0.000042 0.000012 0.000447 9 H -0.000253 0.004891 0.000303 0.003749 0.001871 10 H 0.000419 0.004553 -0.000238 0.000596 -0.000047 11 H -0.031029 -0.003095 -0.000027 -0.000042 -0.000189 12 H -0.032307 0.005795 -0.000207 0.005186 -0.000033 13 H 0.586838 -0.003463 0.004143 -0.000223 -0.000046 14 H -0.003463 0.634203 -0.003158 0.005776 -0.003232 15 H 0.004143 -0.003158 0.585600 -0.032072 -0.031695 16 H -0.000223 0.005776 -0.032072 0.584721 -0.031880 17 H -0.000046 -0.003232 -0.031695 -0.031880 0.581142 Mulliken charges: 1 1 C -0.449339 2 C -0.047412 3 C -0.256710 4 C -0.447889 5 C -0.447813 6 H 0.140796 7 H 0.142294 8 H 0.143244 9 H 0.132272 10 H 0.133466 11 H 0.139851 12 H 0.139387 13 H 0.136791 14 H 0.123994 15 H 0.137884 16 H 0.138826 17 H 0.140358 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033310 2 C 0.076582 3 C 0.009029 4 C -0.021556 5 C -0.030745 Electronic spatial extent (au): = 577.3063 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0478 Y= 0.0021 Z= -0.0173 Tot= 0.0508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3128 YY= -34.9633 ZZ= -34.6928 XY= -0.0339 XZ= 0.1499 YZ= -0.0075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3232 YY= 0.0263 ZZ= 0.2968 XY= -0.0339 XZ= 0.1499 YZ= -0.0075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6686 YYY= 0.1922 ZZZ= 0.3226 XYY= 1.9087 XXY= 0.0026 XXZ= 0.0922 XZZ= -0.5481 YZZ= -0.0346 YYZ= -0.4862 XYZ= -0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.8536 YYYY= -225.3167 ZZZZ= -94.5624 XXXY= -0.3103 XXXZ= 6.7472 YYYX= 0.1498 YYYZ= -0.3418 ZZZX= -1.0565 ZZZY= 0.3297 XXYY= -120.4399 XXZZ= -93.7820 YYZZ= -52.7702 XXYZ= -0.2986 YYXZ= -0.7061 ZZXY= -0.1673 N-N= 1.907543014043D+02 E-N=-8.376685295636D+02 KE= 1.957372068553D+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 -0.002790060 0.000438352 -0.000793147 2 6 -0.004187191 0.002571243 -0.001555458 3 6 0.005399610 -0.003832461 0.001843268 4 6 0.000908631 -0.000291046 -0.000713942 5 6 -0.000878525 0.000239207 -0.001290398 6 1 0.000215215 0.000221474 0.000282699 7 1 -0.000036318 -0.000151932 0.000043685 8 1 -0.001543168 -0.000366875 0.000125734 9 1 0.002096470 0.001704470 -0.000023774 10 1 0.001513257 -0.000168489 0.002008754 11 1 0.000067791 0.000037964 0.000172222 12 1 0.000095030 0.000016061 0.000327866 13 1 -0.000148193 0.000150240 -0.000599039 14 1 -0.001357630 -0.001051150 -0.001118790 15 1 -0.000380366 -0.000268807 0.000150996 16 1 -0.000091963 0.000258707 0.000089453 17 1 0.001117410 0.000493043 0.001049869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399610 RMS 0.001471193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009258331 RMS 0.001432016 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: D10 D13 D16 D14 D11 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D17 D15 D12 D18 D28 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.327019869D-03 Lambda=-1.07979774D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05060017 RMS(Int)= 0.00151489 Iteration 2 RMS(Cart)= 0.00169205 RMS(Int)= 0.00007790 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00007789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90260 0.00089 0.00000 0.00308 0.00308 2.90568 R2 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R3 2.07509 -0.00009 0.00000 -0.00026 -0.00026 2.07483 R4 2.07220 0.00036 0.00000 0.00106 0.00106 2.07326 R5 2.91361 0.00926 0.00000 0.03252 0.03252 2.94613 R6 2.90316 -0.00043 0.00000 -0.00147 -0.00147 2.90169 R7 2.08168 -0.00064 0.00000 -0.00191 -0.00191 2.07977 R8 2.89708 -0.00072 0.00000 -0.00245 -0.00245 2.89462 R9 2.07956 -0.00113 0.00000 -0.00336 -0.00336 2.07621 R10 2.07699 -0.00060 0.00000 -0.00178 -0.00178 2.07521 R11 2.07127 0.00028 0.00000 0.00080 0.00080 2.07207 R12 2.07376 -0.00015 0.00000 -0.00043 -0.00043 2.07333 R13 2.07032 0.00093 0.00000 0.00271 0.00271 2.07303 R14 2.07218 0.00029 0.00000 0.00085 0.00085 2.07304 R15 2.07554 -0.00029 0.00000 -0.00084 -0.00084 2.07470 R16 2.06976 0.00097 0.00000 0.00284 0.00284 2.07260 A1 1.94440 -0.00036 0.00000 -0.00296 -0.00296 1.94144 A2 1.93549 -0.00054 0.00000 -0.00377 -0.00377 1.93172 A3 1.94339 0.00090 0.00000 0.00670 0.00671 1.95010 A4 1.87833 0.00026 0.00000 -0.00048 -0.00050 1.87783 A5 1.88207 -0.00021 0.00000 -0.00060 -0.00059 1.88147 A6 1.87720 -0.00004 0.00000 0.00109 0.00109 1.87829 A7 1.92930 0.00278 0.00000 0.02406 0.02406 1.95336 A8 1.92890 -0.00001 0.00000 0.00206 0.00203 1.93093 A9 1.88103 -0.00125 0.00000 -0.01174 -0.01188 1.86915 A10 1.96326 -0.00219 0.00000 -0.00865 -0.00877 1.95449 A11 1.87612 0.00048 0.00000 0.00755 0.00752 1.88364 A12 1.88198 0.00015 0.00000 -0.01449 -0.01452 1.86746 A13 2.00734 -0.00412 0.00000 -0.01779 -0.01773 1.98961 A14 1.89946 0.00257 0.00000 0.01586 0.01558 1.91504 A15 1.89207 0.00292 0.00000 0.02828 0.02820 1.92027 A16 1.91097 -0.00019 0.00000 -0.01492 -0.01487 1.89610 A17 1.89817 0.00025 0.00000 -0.00207 -0.00193 1.89624 A18 1.84926 -0.00122 0.00000 -0.00845 -0.00879 1.84047 A19 1.93614 0.00087 0.00000 0.00785 0.00785 1.94399 A20 1.93934 0.00000 0.00000 -0.00096 -0.00099 1.93835 A21 1.95572 -0.00159 0.00000 -0.01135 -0.01136 1.94435 A22 1.87730 -0.00015 0.00000 0.00192 0.00191 1.87921 A23 1.87364 0.00056 0.00000 0.00528 0.00530 1.87895 A24 1.87823 0.00036 0.00000 -0.00233 -0.00238 1.87585 A25 1.93651 0.00098 0.00000 0.00843 0.00843 1.94495 A26 1.93339 0.00007 0.00000 -0.00037 -0.00041 1.93299 A27 1.95715 -0.00170 0.00000 -0.01214 -0.01215 1.94500 A28 1.87721 -0.00021 0.00000 0.00177 0.00175 1.87896 A29 1.87600 0.00052 0.00000 0.00468 0.00471 1.88071 A30 1.88034 0.00039 0.00000 -0.00197 -0.00202 1.87831 D1 -0.99950 -0.00059 0.00000 0.00437 0.00445 -0.99505 D2 3.09867 0.00023 0.00000 -0.00335 -0.00338 3.09529 D3 1.04617 0.00080 0.00000 0.01988 0.01981 1.06598 D4 1.09223 -0.00087 0.00000 -0.00074 -0.00065 1.09158 D5 -1.09279 -0.00005 0.00000 -0.00845 -0.00848 -1.10126 D6 3.13790 0.00051 0.00000 0.01477 0.01472 -3.13057 D7 -3.10132 -0.00069 0.00000 0.00256 0.00265 -3.09867 D8 0.99685 0.00013 0.00000 -0.00515 -0.00518 0.99166 D9 -1.05565 0.00070 0.00000 0.01807 0.01801 -1.03764 D10 2.09440 0.00032 0.00000 -0.06136 -0.06128 2.03311 D11 -2.03789 -0.00085 0.00000 -0.08126 -0.08134 -2.11923 D12 -0.03411 0.00061 0.00000 -0.06794 -0.06774 -0.10185 D13 -2.02338 0.00080 0.00000 -0.04688 -0.04685 -2.07022 D14 0.12753 -0.00037 0.00000 -0.06678 -0.06691 0.06062 D15 2.13131 0.00108 0.00000 -0.05346 -0.05331 2.07800 D16 0.04570 0.00002 0.00000 -0.06490 -0.06497 -0.01926 D17 2.19660 -0.00116 0.00000 -0.08480 -0.08502 2.11158 D18 -2.08280 0.00030 0.00000 -0.07147 -0.07143 -2.15423 D19 -0.97027 0.00091 0.00000 -0.02729 -0.02733 -0.99760 D20 1.11346 0.00133 0.00000 -0.01983 -0.01986 1.09360 D21 -3.06831 0.00072 0.00000 -0.03085 -0.03085 -3.09916 D22 -3.13591 -0.00112 0.00000 -0.05395 -0.05390 3.09338 D23 -1.05217 -0.00070 0.00000 -0.04649 -0.04643 -1.09861 D24 1.04924 -0.00130 0.00000 -0.05751 -0.05742 0.99182 D25 1.08164 -0.00052 0.00000 -0.04883 -0.04889 1.03276 D26 -3.11781 -0.00010 0.00000 -0.04137 -0.04142 3.12396 D27 -1.01639 -0.00071 0.00000 -0.05239 -0.05241 -1.06880 D28 -3.07407 -0.00052 0.00000 -0.05026 -0.05021 -3.12428 D29 -0.98656 -0.00013 0.00000 -0.04328 -0.04323 -1.02979 D30 1.11531 -0.00076 0.00000 -0.05471 -0.05463 1.06068 D31 1.06435 -0.00079 0.00000 -0.04662 -0.04669 1.01767 D32 -3.13132 -0.00040 0.00000 -0.03964 -0.03971 3.11216 D33 -1.02945 -0.00102 0.00000 -0.05107 -0.05110 -1.08055 D34 -0.94887 0.00063 0.00000 -0.02730 -0.02731 -0.97618 D35 1.13864 0.00102 0.00000 -0.02032 -0.02034 1.11830 D36 -3.04267 0.00039 0.00000 -0.03175 -0.03173 -3.07441 Item Value Threshold Converged? Maximum Force 0.009258 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.143626 0.001800 NO RMS Displacement 0.050685 0.001200 NO Predicted change in Energy=-4.655359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017462 0.023418 -0.000505 2 6 0 0.003629 -0.011584 1.536572 3 6 0 1.457794 -0.020507 2.098609 4 6 0 1.810436 1.214198 2.933750 5 6 0 -0.823088 -1.193930 2.062289 6 1 0 2.845818 1.171976 3.292223 7 1 0 1.699048 2.133313 2.345038 8 1 0 1.157987 1.303773 3.811073 9 1 0 1.611609 -0.916932 2.714941 10 1 0 2.178862 -0.104715 1.274650 11 1 0 0.531294 0.891321 -0.385648 12 1 0 0.453243 -0.877606 -0.415346 13 1 0 -1.041256 0.073336 -0.391699 14 1 0 -0.489663 0.907376 1.887893 15 1 0 -1.857815 -1.152055 1.700347 16 1 0 -0.392544 -2.147762 1.730356 17 1 0 -0.852465 -1.206580 3.158596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537620 0.000000 3 C 2.566045 1.559026 0.000000 4 C 3.656367 2.592142 1.531769 0.000000 5 C 2.527071 1.535507 2.565280 3.673414 0.000000 6 H 4.512163 3.544173 2.184798 1.096495 4.535539 7 H 3.591606 2.851078 2.181255 1.097161 4.184693 8 H 4.189166 2.869853 2.185437 1.097000 3.636127 9 H 3.303297 2.189476 1.098681 2.151540 2.535829 10 H 2.542887 2.192924 1.098153 2.151252 3.289144 11 H 1.096688 2.188287 2.803813 3.571955 3.489271 12 H 1.097953 2.182231 2.839667 4.175412 2.804952 13 H 1.097123 2.194818 3.529262 4.526845 2.770490 14 H 2.137850 1.100568 2.167477 2.545273 2.134730 15 H 2.767947 2.189171 3.525943 4.536133 1.097003 16 H 2.801889 2.181229 2.843338 4.195718 1.097881 17 H 3.491424 2.189035 2.804931 3.605796 1.096773 6 7 8 9 10 6 H 0.000000 7 H 1.770991 0.000000 8 H 1.770692 1.769221 0.000000 9 H 2.494006 3.073836 2.517699 0.000000 10 H 2.478986 2.526801 3.075624 1.748116 0.000000 11 H 4.354598 3.219136 4.263253 3.748401 2.542274 12 H 4.865312 4.270525 4.808086 3.337971 2.535982 13 H 5.466958 4.386627 4.900401 4.203514 3.630093 14 H 3.628717 2.549972 2.563299 2.903007 2.919147 15 H 5.482641 4.884726 4.425078 3.622373 4.192005 16 H 4.893575 4.804185 4.318173 2.549701 3.315695 17 H 4.399168 4.281002 3.281694 2.520394 3.735278 11 12 13 14 15 11 H 0.000000 12 H 1.770897 0.000000 13 H 1.772582 1.771547 0.000000 14 H 2.492308 3.062702 2.489260 0.000000 15 H 3.772877 3.145230 2.558322 2.479571 0.000000 16 H 3.816670 2.633000 3.139621 3.060738 1.771822 17 H 4.344841 3.819183 3.778680 2.493014 1.772058 16 17 16 H 0.000000 17 H 1.771220 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 -1.272889 -1.271153 -0.017386 2 6 0 -0.445938 0.001183 -0.265557 3 6 0 0.866312 0.015784 0.576076 4 6 0 2.146204 0.000597 -0.265329 5 6 0 -1.297673 1.255787 -0.024109 6 1 0 3.041094 -0.006067 0.368255 7 1 0 2.185734 -0.888569 -0.906876 8 1 0 2.206921 0.880492 -0.917638 9 1 0 0.881971 0.903595 1.223105 10 1 0 0.884727 -0.844155 1.258795 11 1 0 -0.687750 -2.173449 -0.232328 12 1 0 -1.594578 -1.326165 1.030942 13 1 0 -2.173708 -1.298640 -0.643044 14 1 0 -0.165760 0.002451 -1.329863 15 1 0 -2.194141 1.259565 -0.656363 16 1 0 -1.627615 1.306612 1.021787 17 1 0 -0.732991 2.171152 -0.238943 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9034245 3.1925892 2.5197470 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 190.3416834164 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= 4.37D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514866/Gau-1716.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999914 0.012737 -0.001756 -0.002704 Ang= 1.51 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) = -197.766796658 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.001175177 -0.000184778 0.000452166 2 6 -0.000676171 0.001108424 -0.000353751 3 6 -0.000341394 -0.001395428 0.000217196 4 6 -0.000296511 0.001044406 -0.000182251 5 6 0.000465811 -0.000731101 0.000169794 6 1 -0.000111205 0.000040579 0.000036245 7 1 0.000088462 0.000199022 0.000176218 8 1 -0.000220318 -0.000076122 -0.000094542 9 1 -0.000488127 -0.000135245 -0.000305129 10 1 -0.000685189 -0.000121688 -0.000763686 11 1 0.000092424 0.000045299 -0.000141884 12 1 -0.000032966 0.000014295 -0.000225613 13 1 0.000115169 0.000113183 0.000577461 14 1 0.000720143 0.000209853 0.000274177 15 1 0.000173110 0.000066101 -0.000004300 16 1 -0.000145284 -0.000251412 0.000114057 17 1 0.000166870 0.000054610 0.000053839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395428 RMS 0.000450571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245931 RMS 0.000432189 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 --- -0.00356 0.00289 0.00306 0.00365 0.03248 Eigenvalues --- 0.03443 0.04659 0.04724 0.04997 0.05344 Eigenvalues --- 0.05370 0.05403 0.05471 0.05484 0.05490 Eigenvalues --- 0.08861 0.12477 0.15975 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16653 0.17095 0.21858 0.28562 Eigenvalues --- 0.28854 0.28892 0.29156 0.33508 0.33631 Eigenvalues --- 0.33783 0.33868 0.33894 0.33973 0.34051 Eigenvalues --- 0.34066 0.34068 0.34121 0.34177 0.34210 Eigenvectors required to have negative eigenvalues: D13 D10 D16 D14 D15 1 -0.31475 -0.31312 -0.31071 -0.30981 -0.30954 D11 D12 D17 D18 D34 1 -0.30818 -0.30791 -0.30577 -0.30550 -0.10620 RFO step: Lambda0=6.749364377D-05 Lambda=-1.17253687D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02975064 RMS(Int)= 0.00034382 Iteration 2 RMS(Cart)= 0.00046466 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90568 -0.00068 0.00000 -0.00143 -0.00143 2.90425 R2 2.07244 0.00013 0.00000 0.00024 0.00024 2.07268 R3 2.07483 0.00006 0.00000 0.00011 0.00011 2.07494 R4 2.07326 -0.00031 0.00000 -0.00055 -0.00055 2.07271 R5 2.94613 -0.00225 0.00000 -0.00485 -0.00485 2.94128 R6 2.90169 0.00042 0.00000 0.00089 0.00089 2.90258 R7 2.07977 -0.00006 0.00000 -0.00011 -0.00011 2.07966 R8 2.89462 0.00082 0.00000 0.00170 0.00170 2.89633 R9 2.07621 -0.00013 0.00000 -0.00023 -0.00023 2.07598 R10 2.07521 0.00013 0.00000 0.00024 0.00024 2.07545 R11 2.07207 -0.00010 0.00000 -0.00017 -0.00017 2.07190 R12 2.07333 0.00006 0.00000 0.00011 0.00011 2.07345 R13 2.07303 0.00005 0.00000 0.00009 0.00009 2.07311 R14 2.07304 -0.00016 0.00000 -0.00029 -0.00029 2.07275 R15 2.07470 0.00013 0.00000 0.00023 0.00023 2.07492 R16 2.07260 0.00005 0.00000 0.00008 0.00008 2.07268 A1 1.94144 0.00021 0.00000 0.00088 0.00088 1.94232 A2 1.93172 0.00044 0.00000 0.00209 0.00209 1.93381 A3 1.95010 -0.00083 0.00000 -0.00360 -0.00360 1.94650 A4 1.87783 -0.00020 0.00000 0.00010 0.00010 1.87793 A5 1.88147 0.00020 0.00000 0.00005 0.00005 1.88152 A6 1.87829 0.00018 0.00000 0.00055 0.00055 1.87885 A7 1.95336 -0.00052 0.00000 -0.00374 -0.00373 1.94963 A8 1.93093 0.00074 0.00000 0.00272 0.00270 1.93363 A9 1.86915 0.00009 0.00000 0.00288 0.00286 1.87201 A10 1.95449 -0.00044 0.00000 -0.00301 -0.00301 1.95149 A11 1.88364 -0.00005 0.00000 -0.00294 -0.00294 1.88071 A12 1.86746 0.00022 0.00000 0.00462 0.00461 1.87207 A13 1.98961 -0.00128 0.00000 -0.00426 -0.00426 1.98534 A14 1.91504 0.00006 0.00000 -0.00099 -0.00098 1.91406 A15 1.92027 -0.00029 0.00000 -0.00451 -0.00451 1.91576 A16 1.89610 0.00078 0.00000 0.00460 0.00460 1.90070 A17 1.89624 0.00088 0.00000 0.00332 0.00330 1.89954 A18 1.84047 -0.00004 0.00000 0.00249 0.00247 1.84294 A19 1.94399 0.00010 0.00000 0.00050 0.00050 1.94449 A20 1.93835 0.00043 0.00000 0.00176 0.00176 1.94011 A21 1.94435 -0.00039 0.00000 -0.00172 -0.00172 1.94264 A22 1.87921 -0.00018 0.00000 -0.00017 -0.00017 1.87903 A23 1.87895 0.00011 0.00000 0.00014 0.00014 1.87909 A24 1.87585 -0.00008 0.00000 -0.00054 -0.00054 1.87530 A25 1.94495 -0.00016 0.00000 -0.00064 -0.00064 1.94431 A26 1.93299 0.00047 0.00000 0.00196 0.00196 1.93495 A27 1.94500 -0.00026 0.00000 -0.00112 -0.00112 1.94388 A28 1.87896 -0.00011 0.00000 -0.00010 -0.00010 1.87885 A29 1.88071 0.00017 0.00000 0.00031 0.00031 1.88101 A30 1.87831 -0.00012 0.00000 -0.00041 -0.00041 1.87791 D1 -0.99505 -0.00011 0.00000 0.00665 0.00665 -0.98840 D2 3.09529 0.00030 0.00000 0.01134 0.01134 3.10662 D3 1.06598 -0.00040 0.00000 0.00275 0.00274 1.06872 D4 1.09158 0.00008 0.00000 0.00873 0.00873 1.10032 D5 -1.10126 0.00048 0.00000 0.01342 0.01343 -1.08784 D6 -3.13057 -0.00022 0.00000 0.00483 0.00483 -3.12574 D7 -3.09867 0.00005 0.00000 0.00845 0.00845 -3.09023 D8 0.99166 0.00046 0.00000 0.01314 0.01314 1.00480 D9 -1.03764 -0.00024 0.00000 0.00455 0.00454 -1.03310 D10 2.03311 -0.00025 0.00000 0.04966 0.04967 2.08278 D11 -2.11923 -0.00009 0.00000 0.05192 0.05192 -2.06731 D12 -0.10185 -0.00027 0.00000 0.05177 0.05177 -0.05008 D13 -2.07022 -0.00001 0.00000 0.04805 0.04806 -2.02216 D14 0.06062 0.00015 0.00000 0.05031 0.05031 0.11093 D15 2.07800 -0.00003 0.00000 0.05016 0.05016 2.12816 D16 -0.01926 -0.00003 0.00000 0.05014 0.05014 0.03088 D17 2.11158 0.00013 0.00000 0.05239 0.05239 2.16397 D18 -2.15423 -0.00005 0.00000 0.05224 0.05224 -2.10199 D19 -0.99760 -0.00042 0.00000 -0.00217 -0.00218 -0.99977 D20 1.09360 -0.00035 0.00000 -0.00141 -0.00142 1.09219 D21 -3.09916 -0.00035 0.00000 -0.00136 -0.00136 -3.10052 D22 3.09338 0.00003 0.00000 0.00293 0.00293 3.09630 D23 -1.09861 0.00010 0.00000 0.00368 0.00368 -1.09492 D24 0.99182 0.00010 0.00000 0.00374 0.00374 0.99556 D25 1.03276 0.00020 0.00000 0.00533 0.00534 1.03809 D26 3.12396 0.00027 0.00000 0.00609 0.00609 3.13005 D27 -1.06880 0.00027 0.00000 0.00614 0.00615 -1.06265 D28 -3.12428 0.00002 0.00000 -0.00207 -0.00207 -3.12636 D29 -1.02979 0.00014 0.00000 -0.00077 -0.00077 -1.03057 D30 1.06068 0.00008 0.00000 -0.00143 -0.00143 1.05925 D31 1.01767 0.00024 0.00000 -0.00130 -0.00130 1.01637 D32 3.11216 0.00036 0.00000 -0.00000 0.00000 3.11216 D33 -1.08055 0.00030 0.00000 -0.00066 -0.00065 -1.08120 D34 -0.97618 -0.00058 0.00000 -0.00837 -0.00838 -0.98456 D35 1.11830 -0.00045 0.00000 -0.00707 -0.00708 1.11123 D36 -3.07441 -0.00052 0.00000 -0.00772 -0.00773 -3.08214 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.094504 0.001800 NO RMS Displacement 0.029777 0.001200 NO Predicted change in Energy=-2.459620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014961 0.007865 -0.010652 2 6 0 0.008001 -0.004128 1.525991 3 6 0 1.462536 -0.012917 2.079901 4 6 0 1.798604 1.202297 2.951331 5 6 0 -0.818639 -1.176782 2.074421 6 1 0 2.834782 1.164955 3.307762 7 1 0 1.672494 2.137793 2.392013 8 1 0 1.145569 1.254592 3.831285 9 1 0 1.629864 -0.927562 2.664931 10 1 0 2.176852 -0.060406 1.247006 11 1 0 0.543774 0.862780 -0.410568 12 1 0 0.441640 -0.905375 -0.414550 13 1 0 -1.039676 0.066421 -0.397393 14 1 0 -0.475398 0.923860 1.867002 15 1 0 -1.854619 -1.138263 1.716167 16 1 0 -0.392303 -2.137739 1.757544 17 1 0 -0.843096 -1.170352 3.170946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536861 0.000000 3 C 2.560047 1.556459 0.000000 4 C 3.672741 2.587144 1.532670 0.000000 5 C 2.529193 1.535978 2.560931 3.644029 0.000000 6 H 4.524573 3.540078 2.185883 1.096405 4.511358 7 H 3.627244 2.847517 2.183358 1.097221 4.158487 8 H 4.202575 2.862310 2.185039 1.097045 3.585563 9 H 3.277074 2.186402 1.098560 2.155643 2.531003 10 H 2.527926 2.187445 1.098279 2.154580 3.302102 11 H 1.096813 2.188343 2.795247 3.604475 3.491583 12 H 1.098010 2.183114 2.839189 4.196759 2.803023 13 H 1.096831 2.191349 3.521980 4.534314 2.775657 14 H 2.139307 1.100511 2.162976 2.534636 2.138583 15 H 2.771255 2.189015 3.521679 4.511085 1.096852 16 H 2.805801 2.183153 2.838874 4.169057 1.098003 17 H 3.492359 2.188681 2.801067 3.557566 1.096817 6 7 8 9 10 6 H 0.000000 7 H 1.770854 0.000000 8 H 1.770749 1.768954 0.000000 9 H 2.498737 3.077776 2.521253 0.000000 10 H 2.486181 2.529328 3.077542 1.749762 0.000000 11 H 4.377900 3.279349 4.302208 3.720700 2.503352 12 H 4.885591 4.318874 4.815401 3.300844 2.546704 13 H 5.472328 4.407634 4.905993 4.182376 3.614718 14 H 3.618177 2.522441 2.568136 2.914889 2.896136 15 H 5.461545 4.861053 4.381850 3.617481 4.199363 16 H 4.870836 4.790210 4.263022 2.525280 3.343130 17 H 4.358804 4.228328 3.204870 2.535849 3.748815 11 12 13 14 15 11 H 0.000000 12 H 1.771107 0.000000 13 H 1.772477 1.771716 0.000000 14 H 2.495951 3.064725 2.486182 0.000000 15 H 3.778818 3.141178 2.565645 2.485429 0.000000 16 H 3.818385 2.632902 3.149788 3.064682 1.771731 17 H 4.345605 3.817924 3.781706 2.494233 1.772171 16 17 16 H 0.000000 17 H 1.771089 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 -1.302425 -1.252221 -0.027368 2 6 0 -0.444787 0.000352 -0.267081 3 6 0 0.862135 -0.026533 0.577784 4 6 0 2.142355 -0.000708 -0.264502 5 6 0 -1.261326 1.276607 -0.014763 6 1 0 3.037823 -0.036336 0.367139 7 1 0 2.183494 -0.857296 -0.948943 8 1 0 2.200541 0.909964 -0.873436 9 1 0 0.873406 0.827504 1.268673 10 1 0 0.874511 -0.921415 1.214376 11 1 0 -0.737546 -2.168144 -0.239484 12 1 0 -1.635844 -1.302330 1.017594 13 1 0 -2.196778 -1.255166 -0.662319 14 1 0 -0.157687 0.001057 -1.329483 15 1 0 -2.157112 1.310125 -0.646845 16 1 0 -1.589959 1.330136 1.031538 17 1 0 -0.670567 2.176915 -0.223229 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8920582 3.2053126 2.5269303 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 190.4642913040 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= 4.34D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514866/Gau-1716.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999940 -0.008203 0.000524 0.007229 Ang= -1.25 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) = -197.766842649 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000235113 -0.000163063 0.000249397 2 6 -0.000313998 0.000431003 -0.000393054 3 6 0.000279747 -0.000539920 0.000103697 4 6 0.000040602 0.000246056 0.000090283 5 6 -0.000022228 -0.000092800 0.000093475 6 1 -0.000058320 0.000050579 0.000138817 7 1 0.000049512 -0.000057129 -0.000004995 8 1 -0.000162962 -0.000039441 -0.000042116 9 1 -0.000032594 0.000033083 -0.000163548 10 1 -0.000201589 0.000085923 -0.000159083 11 1 0.000002173 0.000008099 0.000016534 12 1 0.000001244 0.000036927 -0.000077466 13 1 -0.000016854 -0.000005191 0.000104374 14 1 0.000134199 -0.000050595 -0.000063112 15 1 -0.000012376 -0.000006416 0.000082423 16 1 -0.000030926 0.000032146 -0.000019076 17 1 0.000109258 0.000030738 0.000043449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539920 RMS 0.000158566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499772 RMS 0.000117475 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 --- -0.00363 0.00168 0.00306 0.00318 0.03242 Eigenvalues --- 0.03442 0.04640 0.04713 0.04993 0.05341 Eigenvalues --- 0.05360 0.05402 0.05471 0.05474 0.05490 Eigenvalues --- 0.08862 0.12471 0.15871 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16589 0.17093 0.21687 0.28564 Eigenvalues --- 0.28854 0.28866 0.29138 0.33503 0.33625 Eigenvalues --- 0.33783 0.33868 0.33894 0.33972 0.34051 Eigenvalues --- 0.34066 0.34067 0.34121 0.34175 0.34209 Eigenvectors required to have negative eigenvalues: D13 D10 D15 D16 D14 1 -0.33102 -0.32732 -0.32303 -0.32160 -0.32051 D12 D11 D18 D17 D19 1 -0.31933 -0.31681 -0.31362 -0.31109 -0.07055 RFO step: Lambda0=4.187666603D-06 Lambda=-6.41307874D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02387445 RMS(Int)= 0.00048100 Iteration 2 RMS(Cart)= 0.00049968 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90425 -0.00030 0.00000 -0.00287 -0.00287 2.90138 R2 2.07268 0.00000 0.00000 0.00014 0.00014 2.07282 R3 2.07494 -0.00000 0.00000 0.00005 0.00005 2.07499 R4 2.07271 -0.00002 0.00000 -0.00044 -0.00044 2.07227 R5 2.94128 -0.00009 0.00000 -0.00339 -0.00339 2.93789 R6 2.90258 0.00008 0.00000 0.00104 0.00104 2.90362 R7 2.07966 -0.00012 0.00000 -0.00078 -0.00078 2.07888 R8 2.89633 0.00023 0.00000 0.00258 0.00258 2.89891 R9 2.07598 -0.00012 0.00000 -0.00085 -0.00085 2.07513 R10 2.07545 -0.00001 0.00000 0.00005 0.00005 2.07550 R11 2.07190 -0.00001 0.00000 -0.00017 -0.00017 2.07174 R12 2.07345 -0.00005 0.00000 -0.00023 -0.00023 2.07322 R13 2.07311 0.00006 0.00000 0.00041 0.00041 2.07353 R14 2.07275 -0.00002 0.00000 -0.00026 -0.00026 2.07249 R15 2.07492 -0.00003 0.00000 -0.00007 -0.00007 2.07486 R16 2.07268 0.00004 0.00000 0.00030 0.00030 2.07298 A1 1.94232 -0.00002 0.00000 0.00015 0.00014 1.94247 A2 1.93381 0.00016 0.00000 0.00349 0.00349 1.93730 A3 1.94650 -0.00017 0.00000 -0.00446 -0.00446 1.94204 A4 1.87793 -0.00004 0.00000 0.00002 0.00001 1.87794 A5 1.88152 0.00007 0.00000 0.00026 0.00025 1.88177 A6 1.87885 0.00001 0.00000 0.00063 0.00064 1.87949 A7 1.94963 0.00003 0.00000 -0.00171 -0.00170 1.94793 A8 1.93363 0.00021 0.00000 0.00454 0.00453 1.93815 A9 1.87201 -0.00002 0.00000 0.00364 0.00362 1.87563 A10 1.95149 -0.00025 0.00000 -0.00553 -0.00552 1.94596 A11 1.88071 0.00003 0.00000 -0.00320 -0.00320 1.87751 A12 1.87207 0.00002 0.00000 0.00261 0.00258 1.87465 A13 1.98534 -0.00050 0.00000 -0.00787 -0.00787 1.97747 A14 1.91406 0.00009 0.00000 -0.00182 -0.00181 1.91225 A15 1.91576 0.00002 0.00000 -0.00327 -0.00325 1.91251 A16 1.90070 0.00017 0.00000 0.00365 0.00362 1.90432 A17 1.89954 0.00029 0.00000 0.00657 0.00655 1.90609 A18 1.84294 -0.00004 0.00000 0.00369 0.00366 1.84660 A19 1.94449 0.00023 0.00000 0.00383 0.00383 1.94832 A20 1.94011 -0.00003 0.00000 0.00054 0.00053 1.94064 A21 1.94264 -0.00022 0.00000 -0.00437 -0.00437 1.93827 A22 1.87903 -0.00004 0.00000 0.00052 0.00052 1.87955 A23 1.87909 0.00000 0.00000 0.00031 0.00031 1.87940 A24 1.87530 0.00007 0.00000 -0.00084 -0.00085 1.87446 A25 1.94431 0.00011 0.00000 0.00141 0.00141 1.94572 A26 1.93495 0.00000 0.00000 0.00117 0.00117 1.93612 A27 1.94388 -0.00015 0.00000 -0.00298 -0.00298 1.94090 A28 1.87885 -0.00002 0.00000 0.00045 0.00045 1.87930 A29 1.88101 0.00002 0.00000 0.00052 0.00052 1.88154 A30 1.87791 0.00004 0.00000 -0.00055 -0.00055 1.87736 D1 -0.98840 -0.00009 0.00000 0.00249 0.00249 -0.98592 D2 3.10662 0.00006 0.00000 0.00757 0.00758 3.11420 D3 1.06872 -0.00006 0.00000 -0.00012 -0.00013 1.06859 D4 1.10032 -0.00006 0.00000 0.00493 0.00493 1.10524 D5 -1.08784 0.00009 0.00000 0.01001 0.01001 -1.07782 D6 -3.12574 -0.00003 0.00000 0.00231 0.00231 -3.12343 D7 -3.09023 -0.00005 0.00000 0.00511 0.00511 -3.08512 D8 1.00480 0.00010 0.00000 0.01019 0.01019 1.01500 D9 -1.03310 -0.00002 0.00000 0.00250 0.00249 -1.03061 D10 2.08278 0.00007 0.00000 0.00543 0.00543 2.08821 D11 -2.06731 0.00001 0.00000 0.00330 0.00331 -2.06400 D12 -0.05008 0.00002 0.00000 0.00486 0.00485 -0.04524 D13 -2.02216 0.00017 0.00000 0.00590 0.00591 -2.01626 D14 0.11093 0.00011 0.00000 0.00378 0.00378 0.11472 D15 2.12816 0.00013 0.00000 0.00533 0.00532 2.13348 D16 0.03088 0.00007 0.00000 0.00395 0.00395 0.03483 D17 2.16397 0.00001 0.00000 0.00182 0.00183 2.16580 D18 -2.10199 0.00002 0.00000 0.00338 0.00337 -2.09862 D19 -0.99977 -0.00008 0.00000 -0.04131 -0.04132 -1.04109 D20 1.09219 -0.00004 0.00000 -0.03902 -0.03903 1.05316 D21 -3.10052 -0.00008 0.00000 -0.04090 -0.04091 -3.14143 D22 3.09630 -0.00009 0.00000 -0.03838 -0.03838 3.05792 D23 -1.09492 -0.00004 0.00000 -0.03609 -0.03609 -1.13101 D24 0.99556 -0.00009 0.00000 -0.03797 -0.03797 0.95759 D25 1.03809 0.00001 0.00000 -0.03299 -0.03298 1.00511 D26 3.13005 0.00006 0.00000 -0.03069 -0.03069 3.09936 D27 -1.06265 0.00001 0.00000 -0.03258 -0.03257 -1.09522 D28 -3.12636 -0.00008 0.00000 -0.04920 -0.04920 3.10763 D29 -1.03057 -0.00001 0.00000 -0.04560 -0.04559 -1.07616 D30 1.05925 -0.00009 0.00000 -0.04922 -0.04922 1.01004 D31 1.01637 0.00002 0.00000 -0.04415 -0.04414 0.97224 D32 3.11216 0.00010 0.00000 -0.04054 -0.04053 3.07164 D33 -1.08120 0.00001 0.00000 -0.04416 -0.04415 -1.12535 D34 -0.98456 -0.00018 0.00000 -0.05396 -0.05398 -1.03854 D35 1.11123 -0.00010 0.00000 -0.05035 -0.05037 1.06086 D36 -3.08214 -0.00019 0.00000 -0.05398 -0.05399 -3.13613 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.088181 0.001800 NO RMS Displacement 0.023884 0.001200 NO Predicted change in Energy=-3.101704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012807 0.007353 -0.011464 2 6 0 0.010138 -0.003661 1.523670 3 6 0 1.463931 -0.014101 2.074456 4 6 0 1.789937 1.202753 2.949816 5 6 0 -0.810949 -1.177481 2.079443 6 1 0 2.808880 1.150637 3.350997 7 1 0 1.703486 2.136036 2.379609 8 1 0 1.100107 1.272749 3.800242 9 1 0 1.630118 -0.930412 2.656350 10 1 0 2.174157 -0.058139 1.237845 11 1 0 0.549239 0.859825 -0.412161 12 1 0 0.437336 -0.907825 -0.418293 13 1 0 -1.038634 0.072354 -0.393535 14 1 0 -0.468733 0.925063 1.867713 15 1 0 -1.858198 -1.122632 1.758436 16 1 0 -0.406147 -2.137772 1.733740 17 1 0 -0.796433 -1.187707 3.176274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535344 0.000000 3 C 2.555832 1.554667 0.000000 4 C 3.667158 2.580119 1.534037 0.000000 5 C 2.532342 1.536529 2.555104 3.631483 0.000000 6 H 4.535985 3.536168 2.189763 1.096315 4.487777 7 H 3.632380 2.859784 2.184856 1.097099 4.170357 8 H 4.167602 2.828434 2.183275 1.097264 3.552029 9 H 3.270449 2.183156 1.098109 2.159180 2.520451 10 H 2.519499 2.183494 1.098307 2.160629 3.297283 11 H 1.096888 2.187162 2.789923 3.599975 3.494113 12 H 1.098039 2.184315 2.840147 4.198598 2.805284 13 H 1.096596 2.186635 3.515861 4.522898 2.780207 14 H 2.140413 1.100096 2.158694 2.519851 2.140708 15 H 2.795510 2.190409 3.516426 4.487281 1.096716 16 H 2.793208 2.184457 2.850132 4.178604 1.097968 17 H 3.493409 2.187149 2.774995 3.529149 1.096974 6 7 8 9 10 6 H 0.000000 7 H 1.771017 0.000000 8 H 1.771055 1.768482 0.000000 9 H 2.490538 3.079784 2.538369 0.000000 10 H 2.515834 2.517848 3.080702 1.751855 0.000000 11 H 4.399080 3.279479 4.268290 3.713356 2.491092 12 H 4.906020 4.323943 4.794810 3.297979 2.545841 13 H 5.476091 4.412293 4.858284 4.174874 3.605615 14 H 3.604686 2.539100 2.513327 2.910311 2.889341 15 H 5.430066 4.867275 4.319536 3.607153 4.202863 16 H 4.874992 4.809691 4.262732 2.540729 3.350934 17 H 4.300775 4.234565 3.168603 2.494929 3.722612 11 12 13 14 15 11 H 0.000000 12 H 1.771199 0.000000 13 H 1.772512 1.771963 0.000000 14 H 2.497669 3.066963 2.482970 0.000000 15 H 3.799656 3.170768 2.594351 2.477016 0.000000 16 H 3.808312 2.618297 3.132091 3.066402 1.771884 17 H 4.345122 3.810699 3.793409 2.506694 1.772525 16 17 16 H 0.000000 17 H 1.770832 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 -1.303880 -1.250321 -0.028882 2 6 0 -0.443618 -0.001197 -0.267468 3 6 0 0.857925 -0.031563 0.582268 4 6 0 2.136499 -0.002869 -0.264901 5 6 0 -1.251090 1.281432 -0.014936 6 1 0 3.036146 0.009412 0.361510 7 1 0 2.198153 -0.880979 -0.919689 8 1 0 2.164657 0.887133 -0.906066 9 1 0 0.865617 0.821471 1.273729 10 1 0 0.863615 -0.929392 1.214842 11 1 0 -0.739446 -2.168016 -0.234830 12 1 0 -1.647225 -1.298505 1.012982 13 1 0 -2.191663 -1.250832 -0.672593 14 1 0 -0.148474 -0.001045 -1.327232 15 1 0 -2.124589 1.342651 -0.675268 16 1 0 -1.612958 1.319555 1.020984 17 1 0 -0.638843 2.175655 -0.184852 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8725545 3.2219453 2.5365936 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 190.6093114364 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= 4.31D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514866/Gau-1716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000021 0.000906 0.001125 Ang= 0.17 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) = -197.766814709 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 -0.000849538 0.000107074 -0.000129725 2 6 0.000315759 -0.000579216 0.000108908 3 6 0.000445911 0.000497319 0.000261315 4 6 0.000274913 -0.000571957 0.000010814 5 6 -0.000411707 0.000465031 -0.000044413 6 1 0.000073967 0.000051591 -0.000081207 7 1 -0.000114078 -0.000089137 -0.000086293 8 1 0.000161372 -0.000116352 0.000075839 9 1 0.000399715 0.000054346 0.000058201 10 1 0.000432305 0.000207035 0.000525099 11 1 -0.000091299 0.000008104 0.000060750 12 1 0.000001128 0.000025892 0.000193626 13 1 -0.000099420 -0.000074280 -0.000455251 14 1 -0.000403923 -0.000043879 -0.000339385 15 1 -0.000091274 -0.000133131 -0.000094465 16 1 0.000157101 0.000112691 0.000000311 17 1 -0.000200932 0.000078870 -0.000064124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849538 RMS 0.000277890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834189 RMS 0.000307138 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 --- -0.00481 0.00285 0.00315 0.00357 0.03246 Eigenvalues --- 0.03439 0.04659 0.04718 0.05023 0.05340 Eigenvalues --- 0.05361 0.05405 0.05472 0.05475 0.05490 Eigenvalues --- 0.08880 0.12471 0.15888 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16060 0.16602 0.17103 0.21740 0.28598 Eigenvalues --- 0.28854 0.28881 0.29154 0.33503 0.33625 Eigenvalues --- 0.33783 0.33868 0.33894 0.33972 0.34051 Eigenvalues --- 0.34066 0.34069 0.34121 0.34175 0.34210 Eigenvectors required to have negative eigenvalues: D13 D10 D15 D12 D16 1 -0.33767 -0.33255 -0.33232 -0.32720 -0.32666 D14 D11 D18 D17 D30 1 -0.32665 -0.32153 -0.32131 -0.31564 0.06256 RFO step: Lambda0=3.577983300D-05 Lambda=-9.79547198D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01988461 RMS(Int)= 0.00022641 Iteration 2 RMS(Cart)= 0.00026009 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 0.00035 0.00000 0.00159 0.00159 2.90297 R2 2.07282 -0.00006 0.00000 -0.00009 -0.00009 2.07273 R3 2.07499 -0.00009 0.00000 -0.00007 -0.00007 2.07492 R4 2.07227 0.00025 0.00000 0.00032 0.00032 2.07259 R5 2.93789 0.00183 0.00000 0.00260 0.00260 2.94050 R6 2.90362 -0.00018 0.00000 -0.00058 -0.00058 2.90304 R7 2.07888 0.00003 0.00000 0.00041 0.00041 2.07929 R8 2.89891 -0.00054 0.00000 -0.00154 -0.00154 2.89737 R9 2.07513 0.00005 0.00000 0.00044 0.00044 2.07557 R10 2.07550 -0.00013 0.00000 -0.00008 -0.00008 2.07542 R11 2.07174 0.00004 0.00000 0.00009 0.00009 2.07183 R12 2.07322 -0.00002 0.00000 0.00012 0.00012 2.07334 R13 2.07353 -0.00005 0.00000 -0.00023 -0.00023 2.07330 R14 2.07249 0.00011 0.00000 0.00017 0.00017 2.07266 R15 2.07486 -0.00004 0.00000 0.00003 0.00003 2.07489 R16 2.07298 -0.00007 0.00000 -0.00018 -0.00018 2.07280 A1 1.94247 -0.00011 0.00000 -0.00014 -0.00014 1.94233 A2 1.93730 -0.00035 0.00000 -0.00216 -0.00216 1.93514 A3 1.94204 0.00064 0.00000 0.00288 0.00288 1.94492 A4 1.87794 0.00015 0.00000 -0.00002 -0.00002 1.87792 A5 1.88177 -0.00020 0.00000 -0.00019 -0.00019 1.88158 A6 1.87949 -0.00014 0.00000 -0.00042 -0.00042 1.87906 A7 1.94793 0.00034 0.00000 0.00141 0.00141 1.94934 A8 1.93815 -0.00049 0.00000 -0.00267 -0.00268 1.93548 A9 1.87563 -0.00013 0.00000 -0.00263 -0.00264 1.87299 A10 1.94596 0.00030 0.00000 0.00336 0.00336 1.94933 A11 1.87751 0.00007 0.00000 0.00225 0.00226 1.87977 A12 1.87465 -0.00011 0.00000 -0.00193 -0.00194 1.87271 A13 1.97747 0.00069 0.00000 0.00445 0.00445 1.98192 A14 1.91225 0.00010 0.00000 0.00150 0.00150 1.91375 A15 1.91251 0.00015 0.00000 0.00204 0.00205 1.91456 A16 1.90432 -0.00046 0.00000 -0.00224 -0.00225 1.90207 A17 1.90609 -0.00053 0.00000 -0.00395 -0.00396 1.90212 A18 1.84660 0.00000 0.00000 -0.00229 -0.00230 1.84430 A19 1.94832 0.00002 0.00000 -0.00192 -0.00192 1.94640 A20 1.94064 -0.00021 0.00000 -0.00036 -0.00037 1.94027 A21 1.93827 0.00005 0.00000 0.00216 0.00216 1.94043 A22 1.87955 0.00007 0.00000 -0.00025 -0.00025 1.87930 A23 1.87940 -0.00003 0.00000 -0.00016 -0.00015 1.87925 A24 1.87446 0.00011 0.00000 0.00056 0.00056 1.87501 A25 1.94572 0.00014 0.00000 -0.00060 -0.00060 1.94512 A26 1.93612 -0.00027 0.00000 -0.00079 -0.00079 1.93533 A27 1.94090 0.00010 0.00000 0.00157 0.00157 1.94247 A28 1.87930 0.00004 0.00000 -0.00025 -0.00025 1.87905 A29 1.88154 -0.00010 0.00000 -0.00029 -0.00029 1.88125 A30 1.87736 0.00010 0.00000 0.00035 0.00035 1.87771 D1 -0.98592 0.00007 0.00000 -0.00381 -0.00381 -0.98973 D2 3.11420 -0.00022 0.00000 -0.00726 -0.00725 3.10695 D3 1.06859 0.00026 0.00000 -0.00189 -0.00190 1.06670 D4 1.10524 -0.00006 0.00000 -0.00537 -0.00537 1.09987 D5 -1.07782 -0.00034 0.00000 -0.00882 -0.00881 -1.08664 D6 -3.12343 0.00014 0.00000 -0.00346 -0.00346 -3.12689 D7 -3.08512 -0.00004 0.00000 -0.00543 -0.00543 -3.09055 D8 1.01500 -0.00032 0.00000 -0.00887 -0.00887 1.00612 D9 -1.03061 0.00016 0.00000 -0.00351 -0.00351 -1.03412 D10 2.08821 0.00017 0.00000 -0.02309 -0.02309 2.06512 D11 -2.06400 0.00013 0.00000 -0.02181 -0.02181 -2.08581 D12 -0.04524 0.00027 0.00000 -0.02256 -0.02257 -0.06780 D13 -2.01626 0.00002 0.00000 -0.02299 -0.02299 -2.03925 D14 0.11472 -0.00003 0.00000 -0.02171 -0.02171 0.09301 D15 2.13348 0.00012 0.00000 -0.02246 -0.02247 2.11102 D16 0.03483 0.00009 0.00000 -0.02207 -0.02207 0.01276 D17 2.16580 0.00005 0.00000 -0.02079 -0.02079 2.14502 D18 -2.09862 0.00019 0.00000 -0.02154 -0.02154 -2.12016 D19 -1.04109 0.00038 0.00000 0.03082 0.03082 -1.01028 D20 1.05316 0.00034 0.00000 0.02957 0.02957 1.08273 D21 -3.14143 0.00034 0.00000 0.03052 0.03052 -3.11091 D22 3.05792 0.00008 0.00000 0.02847 0.02847 3.08639 D23 -1.13101 0.00004 0.00000 0.02722 0.02722 -1.10379 D24 0.95759 0.00004 0.00000 0.02817 0.02817 0.98576 D25 1.00511 -0.00011 0.00000 0.02503 0.02503 1.03014 D26 3.09936 -0.00015 0.00000 0.02378 0.02378 3.12314 D27 -1.09522 -0.00014 0.00000 0.02473 0.02473 -1.07049 D28 3.10763 0.00010 0.00000 0.03508 0.03508 -3.14048 D29 -1.07616 0.00006 0.00000 0.03321 0.03321 -1.04295 D30 1.01004 0.00009 0.00000 0.03510 0.03510 1.04514 D31 0.97224 -0.00017 0.00000 0.03175 0.03175 1.00398 D32 3.07164 -0.00021 0.00000 0.02987 0.02988 3.10151 D33 -1.12535 -0.00017 0.00000 0.03177 0.03177 -1.09358 D34 -1.03854 0.00037 0.00000 0.03787 0.03786 -1.00068 D35 1.06086 0.00034 0.00000 0.03599 0.03599 1.09685 D36 -3.13613 0.00037 0.00000 0.03789 0.03788 -3.09825 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.067902 0.001800 NO RMS Displacement 0.019889 0.001200 NO Predicted change in Energy=-3.168927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013773 0.014736 -0.006497 2 6 0 0.007353 -0.006516 1.529393 3 6 0 1.461004 -0.018029 2.084411 4 6 0 1.798816 1.206565 2.942911 5 6 0 -0.817023 -1.183581 2.072447 6 1 0 2.829246 1.164956 3.315064 7 1 0 1.689130 2.135216 2.369029 8 1 0 1.133283 1.276936 3.812297 9 1 0 1.621900 -0.926965 2.679647 10 1 0 2.174646 -0.078491 1.251799 11 1 0 0.543958 0.873054 -0.400567 12 1 0 0.443851 -0.895158 -0.416714 13 1 0 -1.038618 0.074872 -0.392466 14 1 0 -0.475949 0.919071 1.876381 15 1 0 -1.855869 -1.140509 1.723269 16 1 0 -0.394496 -2.142147 1.743518 17 1 0 -0.832032 -1.186968 3.169217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536183 0.000000 3 C 2.558894 1.556045 0.000000 4 C 3.661277 2.584365 1.533222 0.000000 5 C 2.530452 1.536225 2.558918 3.648716 0.000000 6 H 4.520900 3.538933 2.187704 1.096364 4.511652 7 H 3.611016 2.849627 2.183921 1.097162 4.169314 8 H 4.182353 2.850722 2.184016 1.097141 3.589557 9 H 3.282925 2.185650 1.098343 2.156979 2.526438 10 H 2.526099 2.186183 1.098264 2.156960 3.293140 11 H 1.096842 2.187770 2.794659 3.586746 3.492538 12 H 1.098000 2.183472 2.838940 4.188108 2.805159 13 H 1.096766 2.189571 3.520179 4.522887 2.776438 14 H 2.139313 1.100315 2.161763 2.528774 2.139140 15 H 2.778490 2.189778 3.520232 4.511431 1.096805 16 H 2.803507 2.183633 2.840945 4.178880 1.097986 17 H 3.492679 2.187934 2.793069 3.563928 1.096878 6 7 8 9 10 6 H 0.000000 7 H 1.770947 0.000000 8 H 1.770895 1.768794 0.000000 9 H 2.497513 3.078628 2.525633 0.000000 10 H 2.496343 2.526742 3.078599 1.750482 0.000000 11 H 4.371918 3.251943 4.273014 3.726894 2.508963 12 H 4.884706 4.300493 4.803940 3.313044 2.539002 13 H 5.467580 4.394482 4.882842 4.185679 3.612782 14 H 3.613113 2.531655 2.542728 2.907585 2.900153 15 H 5.458872 4.869743 4.375284 3.613189 4.194666 16 H 4.878442 4.798811 4.278328 2.533546 3.331809 17 H 4.354053 4.246583 3.216651 2.515762 3.734344 11 12 13 14 15 11 H 0.000000 12 H 1.771116 0.000000 13 H 1.772486 1.771796 0.000000 14 H 2.495360 3.065247 2.485344 0.000000 15 H 3.784744 3.150943 2.573206 2.483846 0.000000 16 H 3.816967 2.631428 3.145234 3.065182 1.771807 17 H 4.345158 3.817320 3.784244 2.496722 1.772333 16 17 16 H 0.000000 17 H 1.770995 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 -1.289455 -1.259817 -0.024153 2 6 0 -0.444322 -0.000180 -0.266896 3 6 0 0.860897 -0.011341 0.580191 4 6 0 2.140042 -0.000666 -0.265057 5 6 0 -1.271194 1.270564 -0.018950 6 1 0 3.037897 -0.010078 0.364054 7 1 0 2.186329 -0.876105 -0.924775 8 1 0 2.187861 0.892520 -0.900392 9 1 0 0.871028 0.855612 1.254465 10 1 0 0.871181 -0.894733 1.232646 11 1 0 -0.715511 -2.170817 -0.233272 12 1 0 -1.624452 -1.310947 1.020245 13 1 0 -2.182298 -1.272322 -0.660997 14 1 0 -0.154340 0.000081 -1.328312 15 1 0 -2.161619 1.300799 -0.658645 16 1 0 -1.608886 1.320431 1.024626 17 1 0 -0.682997 2.174201 -0.220456 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8832318 3.2114421 2.5306147 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 190.5139131008 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= 4.34D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514866/Gau-1716.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.003267 -0.000684 -0.003676 Ang= 0.57 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) = -197.766843836 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 -0.000109692 -0.000035939 0.000058996 2 6 -0.000124748 -0.000027770 -0.000082505 3 6 0.000247455 -0.000041558 0.000146357 4 6 0.000095182 -0.000069927 0.000029507 5 6 -0.000093054 0.000071803 -0.000002168 6 1 -0.000003584 0.000029678 0.000037975 7 1 0.000007633 -0.000050430 -0.000038189 8 1 -0.000026616 -0.000038056 -0.000013379 9 1 0.000098465 0.000059913 -0.000027693 10 1 0.000025942 0.000078954 0.000051595 11 1 -0.000007580 0.000002742 0.000014253 12 1 -0.000011687 0.000016486 0.000022133 13 1 -0.000029375 0.000004460 -0.000082341 14 1 -0.000058937 -0.000038473 -0.000094696 15 1 -0.000032886 -0.000033637 0.000006804 16 1 0.000017745 0.000041546 -0.000018907 17 1 0.000005735 0.000030208 -0.000007742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247455 RMS 0.000064736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479617 RMS 0.000066377 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 --- -0.00264 0.00252 0.00314 0.00360 0.03244 Eigenvalues --- 0.03449 0.04662 0.04715 0.05079 0.05337 Eigenvalues --- 0.05357 0.05410 0.05471 0.05477 0.05491 Eigenvalues --- 0.08989 0.12468 0.15840 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16106 0.16589 0.17140 0.21697 0.28734 Eigenvalues --- 0.28854 0.28973 0.29261 0.33501 0.33622 Eigenvalues --- 0.33784 0.33868 0.33895 0.33972 0.34051 Eigenvalues --- 0.34066 0.34075 0.34121 0.34175 0.34209 Eigenvectors required to have negative eigenvalues: D10 D13 D16 D11 D14 1 -0.33866 -0.33853 -0.33110 -0.32963 -0.32950 D12 D15 D17 D18 D29 1 -0.32918 -0.32904 -0.32207 -0.32162 0.03886 RFO step: Lambda0=3.868952819D-06 Lambda=-2.18339349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00786419 RMS(Int)= 0.00002421 Iteration 2 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90297 -0.00001 0.00000 -0.00010 -0.00010 2.90286 R2 2.07273 -0.00001 0.00000 0.00001 0.00001 2.07274 R3 2.07492 -0.00003 0.00000 -0.00009 -0.00009 2.07483 R4 2.07259 0.00006 0.00000 0.00016 0.00016 2.07275 R5 2.94050 0.00048 0.00000 0.00171 0.00171 2.94221 R6 2.90304 -0.00004 0.00000 -0.00008 -0.00008 2.90296 R7 2.07929 -0.00004 0.00000 -0.00011 -0.00011 2.07918 R8 2.89737 -0.00008 0.00000 -0.00025 -0.00025 2.89713 R9 2.07557 -0.00005 0.00000 -0.00019 -0.00019 2.07537 R10 2.07542 -0.00003 0.00000 -0.00007 -0.00007 2.07535 R11 2.07183 0.00001 0.00000 0.00001 0.00001 2.07184 R12 2.07334 -0.00002 0.00000 -0.00005 -0.00005 2.07329 R13 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07329 R14 2.07266 0.00003 0.00000 0.00008 0.00008 2.07274 R15 2.07489 -0.00002 0.00000 -0.00004 -0.00004 2.07485 R16 2.07280 -0.00001 0.00000 -0.00004 -0.00004 2.07276 A1 1.94233 -0.00003 0.00000 -0.00018 -0.00018 1.94214 A2 1.93514 -0.00003 0.00000 -0.00022 -0.00022 1.93492 A3 1.94492 0.00011 0.00000 0.00069 0.00069 1.94561 A4 1.87792 0.00002 0.00000 -0.00003 -0.00003 1.87789 A5 1.88158 -0.00003 0.00000 -0.00021 -0.00021 1.88136 A6 1.87906 -0.00003 0.00000 -0.00007 -0.00007 1.87899 A7 1.94934 0.00007 0.00000 0.00049 0.00049 1.94983 A8 1.93548 -0.00005 0.00000 -0.00023 -0.00023 1.93525 A9 1.87299 -0.00003 0.00000 -0.00082 -0.00082 1.87217 A10 1.94933 0.00002 0.00000 0.00048 0.00048 1.94980 A11 1.87977 0.00002 0.00000 0.00050 0.00050 1.88027 A12 1.87271 -0.00002 0.00000 -0.00050 -0.00051 1.87221 A13 1.98192 0.00002 0.00000 -0.00005 -0.00005 1.98187 A14 1.91375 0.00006 0.00000 0.00098 0.00098 1.91473 A15 1.91456 0.00003 0.00000 0.00008 0.00008 1.91463 A16 1.90207 -0.00007 0.00000 -0.00039 -0.00039 1.90167 A17 1.90212 -0.00004 0.00000 -0.00055 -0.00055 1.90157 A18 1.84430 -0.00001 0.00000 -0.00007 -0.00007 1.84423 A19 1.94640 0.00009 0.00000 0.00076 0.00076 1.94715 A20 1.94027 -0.00008 0.00000 -0.00047 -0.00047 1.93981 A21 1.94043 -0.00007 0.00000 -0.00070 -0.00070 1.93973 A22 1.87930 0.00000 0.00000 0.00008 0.00008 1.87938 A23 1.87925 -0.00000 0.00000 0.00011 0.00011 1.87936 A24 1.87501 0.00006 0.00000 0.00024 0.00024 1.87525 A25 1.94512 0.00007 0.00000 0.00052 0.00052 1.94563 A26 1.93533 -0.00007 0.00000 -0.00035 -0.00035 1.93498 A27 1.94247 -0.00004 0.00000 -0.00038 -0.00038 1.94209 A28 1.87905 -0.00000 0.00000 -0.00003 -0.00003 1.87902 A29 1.88125 -0.00001 0.00000 0.00009 0.00009 1.88133 A30 1.87771 0.00004 0.00000 0.00017 0.00017 1.87787 D1 -0.98973 0.00001 0.00000 0.00136 0.00136 -0.98837 D2 3.10695 -0.00003 0.00000 0.00054 0.00054 3.10749 D3 1.06670 0.00005 0.00000 0.00175 0.00175 1.06845 D4 1.09987 -0.00001 0.00000 0.00106 0.00106 1.10093 D5 -1.08664 -0.00005 0.00000 0.00024 0.00024 -1.08640 D6 -3.12689 0.00003 0.00000 0.00145 0.00145 -3.12544 D7 -3.09055 -0.00000 0.00000 0.00129 0.00129 -3.08926 D8 1.00612 -0.00003 0.00000 0.00046 0.00046 1.00659 D9 -1.03412 0.00004 0.00000 0.00167 0.00167 -1.03245 D10 2.06512 0.00004 0.00000 -0.01347 -0.01347 2.05165 D11 -2.08581 0.00001 0.00000 -0.01329 -0.01329 -2.09910 D12 -0.06780 0.00006 0.00000 -0.01277 -0.01277 -0.08057 D13 -2.03925 0.00004 0.00000 -0.01303 -0.01303 -2.05227 D14 0.09301 0.00001 0.00000 -0.01285 -0.01285 0.08016 D15 2.11102 0.00005 0.00000 -0.01233 -0.01233 2.09869 D16 0.01276 0.00003 0.00000 -0.01306 -0.01306 -0.00030 D17 2.14502 0.00000 0.00000 -0.01288 -0.01288 2.13214 D18 -2.12016 0.00005 0.00000 -0.01237 -0.01237 -2.13252 D19 -1.01028 0.00005 0.00000 0.00298 0.00298 -1.00730 D20 1.08273 0.00005 0.00000 0.00305 0.00305 1.08578 D21 -3.11091 0.00004 0.00000 0.00278 0.00278 -3.10813 D22 3.08639 -0.00001 0.00000 0.00215 0.00215 3.08854 D23 -1.10379 -0.00001 0.00000 0.00222 0.00222 -1.10157 D24 0.98576 -0.00002 0.00000 0.00194 0.00194 0.98770 D25 1.03014 -0.00003 0.00000 0.00158 0.00158 1.03172 D26 3.12314 -0.00002 0.00000 0.00165 0.00165 3.12480 D27 -1.07049 -0.00004 0.00000 0.00138 0.00138 -1.06912 D28 -3.14048 -0.00000 0.00000 -0.00238 -0.00238 3.14033 D29 -1.04295 0.00001 0.00000 -0.00208 -0.00208 -1.04503 D30 1.04514 -0.00001 0.00000 -0.00256 -0.00256 1.04258 D31 1.00398 -0.00004 0.00000 -0.00332 -0.00332 1.00067 D32 3.10151 -0.00003 0.00000 -0.00302 -0.00302 3.09849 D33 -1.09358 -0.00006 0.00000 -0.00349 -0.00349 -1.09707 D34 -1.00068 0.00002 0.00000 -0.00272 -0.00272 -1.00341 D35 1.09685 0.00003 0.00000 -0.00243 -0.00243 1.09442 D36 -3.09825 0.00001 0.00000 -0.00290 -0.00290 -3.10115 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.026101 0.001800 NO RMS Displacement 0.007864 0.001200 NO Predicted change in Energy= 8.456039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014458 0.019457 -0.003253 2 6 0 0.006172 -0.008642 1.532480 3 6 0 1.460220 -0.020680 2.088985 4 6 0 1.801546 1.209582 2.937705 5 6 0 -0.817798 -1.188625 2.069658 6 1 0 2.830675 1.167053 3.313353 7 1 0 1.697360 2.133465 2.355217 8 1 0 1.133581 1.290082 3.804340 9 1 0 1.618595 -0.925010 2.691676 10 1 0 2.174312 -0.089630 1.257465 11 1 0 0.543443 0.879584 -0.393128 12 1 0 0.443594 -0.888498 -0.417137 13 1 0 -1.038994 0.081238 -0.390024 14 1 0 -0.478978 0.914739 1.882569 15 1 0 -1.855904 -1.146604 1.718031 16 1 0 -0.392539 -2.145310 1.738851 17 1 0 -0.835403 -1.195160 3.166353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536129 0.000000 3 C 2.560029 1.556952 0.000000 4 C 3.655613 2.584975 1.533093 0.000000 5 C 2.530173 1.536180 2.560047 3.655936 0.000000 6 H 4.517924 3.539997 2.188134 1.096370 4.517450 7 H 3.600240 2.850550 2.183450 1.097135 4.176583 8 H 4.174955 2.849401 2.183399 1.097139 3.600139 9 H 3.289609 2.187093 1.098241 2.156499 2.528322 10 H 2.528246 2.187012 1.098229 2.156412 3.289403 11 H 1.096848 2.187595 2.794968 3.575776 3.492246 12 H 1.097950 2.183229 2.840297 4.183413 2.804520 13 H 1.096850 2.190084 3.521639 4.518363 2.776961 14 H 2.138606 1.100257 2.162893 2.530026 2.138677 15 H 2.777308 2.190140 3.521646 4.518424 1.096846 16 H 2.804298 2.183325 2.840663 4.184084 1.097963 17 H 3.492227 2.187605 2.794639 3.576110 1.096856 6 7 8 9 10 6 H 0.000000 7 H 1.770983 0.000000 8 H 1.770970 1.768926 0.000000 9 H 2.496467 3.077934 2.525846 0.000000 10 H 2.497346 2.524815 3.077873 1.750327 0.000000 11 H 4.364868 3.233750 4.258581 3.732095 2.514670 12 H 4.882622 4.288372 4.800330 3.323655 2.537295 13 H 5.465192 4.385842 4.875867 4.191919 3.615072 14 H 3.614499 2.538727 2.536618 2.905020 2.905075 15 H 5.464621 4.877555 4.384877 3.615140 4.191892 16 H 4.882613 4.801614 4.289197 2.538044 3.323594 17 H 4.363689 4.260583 3.234247 2.514042 3.731546 11 12 13 14 15 11 H 0.000000 12 H 1.771062 0.000000 13 H 1.772420 1.771776 0.000000 14 H 2.495072 3.064548 2.484556 0.000000 15 H 3.784085 3.148531 2.572709 2.484377 0.000000 16 H 3.817247 2.631915 3.147622 3.064641 1.771802 17 H 4.344616 3.817234 3.783973 2.495357 1.772404 16 17 16 H 0.000000 17 H 1.771066 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 -1.280579 -1.265220 -0.021484 2 6 0 -0.444571 -0.000021 -0.266537 3 6 0 0.861825 0.000284 0.580475 4 6 0 2.140403 0.000030 -0.265461 5 6 0 -1.281055 1.264953 -0.021620 6 1 0 3.039080 0.001546 0.362556 7 1 0 2.187080 -0.885262 -0.911825 8 1 0 2.185778 0.883663 -0.914190 9 1 0 0.872975 0.875598 1.243675 10 1 0 0.873013 -0.874728 1.244053 11 1 0 -0.699577 -2.172358 -0.227912 12 1 0 -1.615762 -1.316225 1.022808 13 1 0 -2.173034 -1.286499 -0.658785 14 1 0 -0.155610 -0.000052 -1.328171 15 1 0 -2.173144 1.286210 -0.659426 16 1 0 -1.616819 1.315690 1.022512 17 1 0 -0.700116 2.172257 -0.227538 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8837949 3.2096026 2.5296726 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 190.4918608385 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= 4.34D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514866/Gau-1716.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.002360 -0.000133 -0.002083 Ang= 0.36 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) = -197.766842724 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000040024 -0.000006714 -0.000006102 2 6 -0.000029702 0.000000122 0.000006416 3 6 -0.000000822 -0.000006862 -0.000018713 4 6 -0.000045713 0.000022032 0.000009451 5 6 0.000044758 -0.000004091 0.000026038 6 1 -0.000002705 -0.000007414 -0.000014589 7 1 0.000000125 0.000008102 0.000009152 8 1 0.000011666 0.000008985 0.000010709 9 1 -0.000036779 -0.000011768 -0.000008276 10 1 -0.000015711 -0.000016371 -0.000025553 11 1 0.000003055 0.000001472 -0.000011123 12 1 -0.000000750 -0.000005744 -0.000015280 13 1 0.000006509 0.000005842 0.000014872 14 1 0.000026028 0.000014277 0.000025256 15 1 0.000011892 0.000011138 -0.000005148 16 1 -0.000005646 -0.000004345 0.000001184 17 1 -0.000006228 -0.000008661 0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045713 RMS 0.000016880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099774 RMS 0.000017256 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00325 0.00242 0.00310 0.00375 0.03236 Eigenvalues --- 0.03459 0.04660 0.04706 0.05134 0.05338 Eigenvalues --- 0.05355 0.05416 0.05470 0.05486 0.05492 Eigenvalues --- 0.09101 0.12461 0.15790 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16167 0.16575 0.17185 0.21646 0.28773 Eigenvalues --- 0.28853 0.29040 0.29576 0.33499 0.33619 Eigenvalues --- 0.33786 0.33868 0.33896 0.33972 0.34051 Eigenvalues --- 0.34066 0.34084 0.34122 0.34175 0.34209 Eigenvectors required to have negative eigenvalues: D10 D13 D12 D15 D16 1 -0.33205 -0.33190 -0.32878 -0.32863 -0.32612 D11 D14 D18 D17 D30 1 -0.32584 -0.32568 -0.32285 -0.31990 0.06229 RFO step: Lambda0=1.143105920D-08 Lambda=-2.58298452D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105762 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90286 0.00002 0.00000 0.00007 0.00007 2.90293 R2 2.07274 0.00001 0.00000 0.00002 0.00002 2.07276 R3 2.07483 0.00001 0.00000 0.00003 0.00003 2.07486 R4 2.07275 -0.00001 0.00000 -0.00003 -0.00003 2.07271 R5 2.94221 -0.00010 0.00000 -0.00036 -0.00036 2.94185 R6 2.90296 -0.00001 0.00000 -0.00004 -0.00004 2.90292 R7 2.07918 0.00001 0.00000 0.00003 0.00003 2.07921 R8 2.89713 0.00003 0.00000 0.00008 0.00008 2.89721 R9 2.07537 -0.00000 0.00000 0.00001 0.00001 2.07538 R10 2.07535 0.00001 0.00000 0.00003 0.00003 2.07538 R11 2.07184 -0.00001 0.00000 -0.00002 -0.00002 2.07182 R12 2.07329 0.00000 0.00000 0.00001 0.00001 2.07329 R13 2.07329 0.00000 0.00000 0.00001 0.00001 2.07330 R14 2.07274 -0.00001 0.00000 -0.00003 -0.00003 2.07271 R15 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 R16 2.07276 0.00000 0.00000 0.00001 0.00001 2.07276 A1 1.94214 0.00001 0.00000 0.00008 0.00008 1.94222 A2 1.93492 0.00002 0.00000 0.00012 0.00012 1.93504 A3 1.94561 -0.00002 0.00000 -0.00016 -0.00016 1.94546 A4 1.87789 -0.00001 0.00000 -0.00003 -0.00003 1.87787 A5 1.88136 0.00000 0.00000 -0.00002 -0.00002 1.88135 A6 1.87899 0.00000 0.00000 -0.00000 -0.00000 1.87899 A7 1.94983 -0.00002 0.00000 -0.00016 -0.00016 1.94967 A8 1.93525 0.00003 0.00000 0.00015 0.00015 1.93540 A9 1.87217 0.00001 0.00000 0.00027 0.00027 1.87244 A10 1.94980 -0.00002 0.00000 -0.00017 -0.00017 1.94963 A11 1.88027 -0.00001 0.00000 -0.00021 -0.00021 1.88006 A12 1.87221 0.00001 0.00000 0.00015 0.00015 1.87236 A13 1.98187 -0.00002 0.00000 -0.00009 -0.00009 1.98178 A14 1.91473 -0.00001 0.00000 -0.00028 -0.00028 1.91445 A15 1.91463 -0.00001 0.00000 -0.00009 -0.00009 1.91455 A16 1.90167 0.00002 0.00000 0.00011 0.00011 1.90179 A17 1.90157 0.00003 0.00000 0.00029 0.00029 1.90186 A18 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A19 1.94715 -0.00003 0.00000 -0.00022 -0.00022 1.94694 A20 1.93981 0.00002 0.00000 0.00010 0.00010 1.93991 A21 1.93973 0.00002 0.00000 0.00022 0.00022 1.93995 A22 1.87938 -0.00000 0.00000 -0.00005 -0.00005 1.87933 A23 1.87936 -0.00000 0.00000 -0.00003 -0.00003 1.87933 A24 1.87525 -0.00001 0.00000 -0.00003 -0.00003 1.87522 A25 1.94563 -0.00003 0.00000 -0.00019 -0.00019 1.94545 A26 1.93498 0.00001 0.00000 0.00006 0.00006 1.93504 A27 1.94209 0.00002 0.00000 0.00015 0.00015 1.94223 A28 1.87902 0.00000 0.00000 -0.00001 -0.00001 1.87901 A29 1.88133 0.00000 0.00000 0.00000 0.00000 1.88134 A30 1.87787 -0.00001 0.00000 -0.00001 -0.00001 1.87786 D1 -0.98837 -0.00000 0.00000 0.00065 0.00065 -0.98772 D2 3.10749 0.00001 0.00000 0.00089 0.00089 3.10837 D3 1.06845 -0.00001 0.00000 0.00047 0.00047 1.06892 D4 1.10093 0.00000 0.00000 0.00075 0.00075 1.10168 D5 -1.08640 0.00002 0.00000 0.00099 0.00099 -1.08541 D6 -3.12544 -0.00001 0.00000 0.00057 0.00057 -3.12487 D7 -3.08926 0.00000 0.00000 0.00072 0.00072 -3.08854 D8 1.00659 0.00002 0.00000 0.00096 0.00096 1.00755 D9 -1.03245 -0.00001 0.00000 0.00055 0.00055 -1.03191 D10 2.05165 -0.00000 0.00000 0.00120 0.00120 2.05285 D11 -2.09910 0.00000 0.00000 0.00107 0.00107 -2.09803 D12 -0.08057 -0.00001 0.00000 0.00096 0.00096 -0.07962 D13 -2.05227 0.00001 0.00000 0.00114 0.00114 -2.05113 D14 0.08016 0.00001 0.00000 0.00101 0.00101 0.08117 D15 2.09869 -0.00000 0.00000 0.00090 0.00090 2.09958 D16 -0.00030 0.00000 0.00000 0.00109 0.00109 0.00080 D17 2.13214 0.00001 0.00000 0.00097 0.00097 2.13310 D18 -2.13252 -0.00001 0.00000 0.00085 0.00085 -2.13168 D19 -1.00730 -0.00001 0.00000 -0.00050 -0.00050 -1.00780 D20 1.08578 -0.00002 0.00000 -0.00060 -0.00060 1.08518 D21 -3.10813 -0.00001 0.00000 -0.00048 -0.00048 -3.10861 D22 3.08854 0.00000 0.00000 -0.00027 -0.00027 3.08826 D23 -1.10157 -0.00000 0.00000 -0.00037 -0.00037 -1.10194 D24 0.98770 0.00000 0.00000 -0.00025 -0.00025 0.98745 D25 1.03172 0.00001 0.00000 -0.00001 -0.00001 1.03171 D26 3.12480 0.00001 0.00000 -0.00011 -0.00011 3.12468 D27 -1.06912 0.00002 0.00000 0.00001 0.00001 -1.06910 D28 3.14033 0.00000 0.00000 0.00172 0.00172 -3.14114 D29 -1.04503 -0.00000 0.00000 0.00158 0.00158 -1.04345 D30 1.04258 0.00001 0.00000 0.00176 0.00176 1.04434 D31 1.00067 0.00002 0.00000 0.00206 0.00206 1.00273 D32 3.09849 0.00001 0.00000 0.00193 0.00193 3.10042 D33 -1.09707 0.00002 0.00000 0.00210 0.00210 -1.09497 D34 -1.00341 -0.00001 0.00000 0.00176 0.00176 -1.00165 D35 1.09442 -0.00002 0.00000 0.00162 0.00162 1.09604 D36 -3.10115 -0.00001 0.00000 0.00180 0.00180 -3.09935 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004322 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-1.234336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014136 0.019007 -0.003599 2 6 0 0.006278 -0.008430 1.532187 3 6 0 1.460156 -0.020482 2.088599 4 6 0 1.801060 1.209367 2.938165 5 6 0 -0.817641 -1.188150 2.069960 6 1 0 2.830770 1.167557 3.312270 7 1 0 1.695073 2.133775 2.356829 8 1 0 1.134296 1.288286 3.805875 9 1 0 1.618433 -0.925216 2.690718 10 1 0 2.174186 -0.088935 1.256964 11 1 0 0.544514 0.878479 -0.393869 12 1 0 0.443109 -0.889527 -0.417153 13 1 0 -1.038610 0.081542 -0.390359 14 1 0 -0.478551 0.915207 1.882092 15 1 0 -1.855802 -1.145938 1.718562 16 1 0 -0.392708 -2.145010 1.739234 17 1 0 -0.835001 -1.194492 3.166664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536167 0.000000 3 C 2.559764 1.556760 0.000000 4 C 3.655936 2.584772 1.533136 0.000000 5 C 2.530316 1.536158 2.559718 3.655060 0.000000 6 H 4.517482 3.539689 2.188010 1.096360 4.517034 7 H 3.600731 2.849756 2.183565 1.097139 4.175071 8 H 4.176369 2.850184 2.183596 1.097143 3.599471 9 H 3.288797 2.186718 1.098245 2.156624 2.527633 10 H 2.527731 2.186790 1.098245 2.156675 3.289417 11 H 1.096856 2.187692 2.794491 3.576429 3.492402 12 H 1.097968 2.183364 2.840496 4.184202 2.804353 13 H 1.096832 2.189993 3.521289 4.518272 2.777429 14 H 2.138852 1.100271 2.162578 2.529514 2.138782 15 H 2.777529 2.189977 3.521243 4.517469 1.096832 16 H 2.804238 2.183353 2.840560 4.183527 1.097965 17 H 3.492416 2.187695 2.794328 3.574852 1.096860 6 7 8 9 10 6 H 0.000000 7 H 1.770946 0.000000 8 H 1.770944 1.768914 0.000000 9 H 2.497156 3.078113 2.525381 0.000000 10 H 2.496830 2.525805 3.078157 1.750394 0.000000 11 H 4.364172 3.235103 4.260707 3.731125 2.513358 12 H 4.882736 4.289842 4.801517 3.322878 2.537763 13 H 5.464521 4.385400 4.877102 4.191238 3.614525 14 H 3.613958 2.536715 2.537991 2.904887 2.904496 15 H 5.464075 4.875717 4.384404 3.614431 4.191793 16 H 4.882454 4.800860 4.288387 2.537303 3.323999 17 H 4.363296 4.258458 3.232786 2.513637 3.731543 11 12 13 14 15 11 H 0.000000 12 H 1.771065 0.000000 13 H 1.772400 1.771774 0.000000 14 H 2.495598 3.064808 2.484492 0.000000 15 H 3.784460 3.148335 2.573335 2.484326 0.000000 16 H 3.817067 2.631507 3.147997 3.064752 1.771783 17 H 4.344843 3.817108 3.784459 2.495598 1.772397 16 17 16 H 0.000000 17 H 1.771063 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 -1.281301 -1.264783 -0.021742 2 6 0 -0.444518 -0.000016 -0.266623 3 6 0 0.861584 -0.000760 0.580488 4 6 0 2.140253 -0.000081 -0.265390 5 6 0 -1.280003 1.265532 -0.021397 6 1 0 3.038746 -0.001093 0.362874 7 1 0 2.186260 -0.883771 -0.913996 8 1 0 2.186775 0.885141 -0.911873 9 1 0 0.872453 0.873940 1.244509 10 1 0 0.872429 -0.876454 1.243198 11 1 0 -0.700668 -2.172309 -0.227548 12 1 0 -1.617304 -1.315412 1.022323 13 1 0 -2.173272 -1.285694 -0.659699 14 1 0 -0.155166 0.000035 -1.328166 15 1 0 -2.171817 1.287641 -0.659534 16 1 0 -1.616155 1.316095 1.022621 17 1 0 -0.698375 2.172534 -0.226721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8832155 3.2102004 2.5299714 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 190.4974880540 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= 4.34D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514866/Gau-1716.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000233 0.000047 0.000206 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -197.766842818 A.U. after 6 cycles NFock= 6 Conv=0.53D-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 -0.000007412 -0.000001641 0.000011265 2 6 -0.000019356 -0.000001608 -0.000005680 3 6 0.000029047 -0.000006407 0.000016948 4 6 0.000007618 -0.000005585 -0.000002087 5 6 -0.000005514 0.000006391 -0.000004687 6 1 0.000002255 0.000001887 0.000005489 7 1 0.000003308 -0.000003152 -0.000003343 8 1 -0.000001615 -0.000004513 -0.000005042 9 1 0.000008277 0.000001969 -0.000003557 10 1 -0.000001770 0.000009107 0.000003844 11 1 -0.000002587 0.000001470 0.000002832 12 1 -0.000000628 0.000001780 0.000003949 13 1 -0.000003626 -0.000000029 -0.000005696 14 1 -0.000001363 -0.000001560 -0.000010670 15 1 -0.000005989 -0.000005112 0.000000279 16 1 0.000000350 0.000002387 -0.000000907 17 1 -0.000000996 0.000004615 -0.000002937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029047 RMS 0.000007081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046147 RMS 0.000006507 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 --- -0.00376 0.00283 0.00296 0.00381 0.03244 Eigenvalues --- 0.03458 0.04672 0.04699 0.05152 0.05340 Eigenvalues --- 0.05354 0.05419 0.05471 0.05489 0.05496 Eigenvalues --- 0.09149 0.12456 0.15753 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16002 0.16003 Eigenvalues --- 0.16216 0.16577 0.17216 0.21601 0.28793 Eigenvalues --- 0.28852 0.29055 0.29886 0.33498 0.33616 Eigenvalues --- 0.33788 0.33869 0.33897 0.33972 0.34051 Eigenvalues --- 0.34066 0.34092 0.34123 0.34175 0.34209 Eigenvectors required to have negative eigenvalues: D10 D12 D13 D15 D16 1 -0.33792 -0.33633 -0.33518 -0.33359 -0.33273 D11 D18 D14 D17 R5 1 -0.33259 -0.33114 -0.32985 -0.32741 -0.01274 RFO step: Lambda0=1.351229118D-08 Lambda=-2.86740868D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049048 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90293 -0.00001 0.00000 -0.00003 -0.00003 2.90291 R2 2.07276 -0.00000 0.00000 -0.00000 -0.00000 2.07276 R3 2.07486 -0.00000 0.00000 -0.00001 -0.00001 2.07485 R4 2.07271 0.00001 0.00000 0.00001 0.00001 2.07272 R5 2.94185 0.00005 0.00000 0.00012 0.00012 2.94197 R6 2.90292 -0.00000 0.00000 -0.00001 -0.00001 2.90291 R7 2.07921 -0.00000 0.00000 -0.00001 -0.00001 2.07920 R8 2.89721 -0.00001 0.00000 -0.00002 -0.00002 2.89719 R9 2.07538 -0.00000 0.00000 -0.00001 -0.00001 2.07537 R10 2.07538 -0.00000 0.00000 -0.00001 -0.00001 2.07537 R11 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R12 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 R13 2.07330 -0.00000 0.00000 -0.00001 -0.00001 2.07329 R14 2.07271 0.00001 0.00000 0.00001 0.00001 2.07272 R15 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 R16 2.07276 -0.00000 0.00000 -0.00001 -0.00001 2.07276 A1 1.94222 -0.00000 0.00000 -0.00001 -0.00001 1.94221 A2 1.93504 -0.00001 0.00000 -0.00002 -0.00002 1.93503 A3 1.94546 0.00001 0.00000 0.00004 0.00004 1.94550 A4 1.87787 0.00000 0.00000 0.00001 0.00001 1.87787 A5 1.88135 -0.00000 0.00000 -0.00001 -0.00001 1.88133 A6 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A7 1.94967 0.00000 0.00000 0.00000 0.00000 1.94968 A8 1.93540 -0.00001 0.00000 -0.00003 -0.00003 1.93537 A9 1.87244 -0.00000 0.00000 -0.00006 -0.00006 1.87238 A10 1.94963 0.00001 0.00000 0.00004 0.00004 1.94966 A11 1.88006 0.00000 0.00000 0.00004 0.00004 1.88010 A12 1.87236 -0.00000 0.00000 0.00001 0.00001 1.87236 A13 1.98178 0.00000 0.00000 -0.00001 -0.00001 1.98177 A14 1.91445 0.00000 0.00000 0.00006 0.00006 1.91450 A15 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A16 1.90179 -0.00000 0.00000 0.00001 0.00001 1.90180 A17 1.90186 -0.00001 0.00000 -0.00004 -0.00004 1.90181 A18 1.84431 0.00000 0.00000 0.00001 0.00001 1.84432 A19 1.94694 0.00001 0.00000 0.00005 0.00005 1.94699 A20 1.93991 -0.00000 0.00000 -0.00002 -0.00002 1.93989 A21 1.93995 -0.00001 0.00000 -0.00005 -0.00005 1.93990 A22 1.87933 -0.00000 0.00000 0.00000 0.00000 1.87933 A23 1.87933 0.00000 0.00000 0.00000 0.00000 1.87933 A24 1.87522 0.00001 0.00000 0.00001 0.00001 1.87524 A25 1.94545 0.00001 0.00000 0.00004 0.00004 1.94549 A26 1.93504 -0.00000 0.00000 -0.00002 -0.00002 1.93503 A27 1.94223 -0.00001 0.00000 -0.00002 -0.00002 1.94221 A28 1.87901 -0.00000 0.00000 -0.00001 -0.00001 1.87900 A29 1.88134 -0.00000 0.00000 -0.00000 -0.00000 1.88133 A30 1.87786 0.00000 0.00000 0.00001 0.00001 1.87787 D1 -0.98772 0.00000 0.00000 -0.00016 -0.00016 -0.98787 D2 3.10837 -0.00000 0.00000 -0.00019 -0.00019 3.10819 D3 1.06892 0.00000 0.00000 -0.00015 -0.00015 1.06877 D4 1.10168 -0.00000 0.00000 -0.00017 -0.00017 1.10151 D5 -1.08541 -0.00000 0.00000 -0.00020 -0.00020 -1.08561 D6 -3.12487 0.00000 0.00000 -0.00016 -0.00016 -3.12503 D7 -3.08854 -0.00000 0.00000 -0.00016 -0.00016 -3.08870 D8 1.00755 -0.00000 0.00000 -0.00019 -0.00019 1.00736 D9 -1.03191 0.00000 0.00000 -0.00015 -0.00015 -1.03205 D10 2.05285 0.00000 0.00000 -0.00069 -0.00069 2.05216 D11 -2.09803 0.00000 0.00000 -0.00064 -0.00064 -2.09866 D12 -0.07962 0.00001 0.00000 -0.00061 -0.00061 -0.08023 D13 -2.05113 -0.00000 0.00000 -0.00070 -0.00070 -2.05183 D14 0.08117 -0.00000 0.00000 -0.00064 -0.00064 0.08053 D15 2.09958 0.00000 0.00000 -0.00062 -0.00062 2.09897 D16 0.00080 0.00000 0.00000 -0.00065 -0.00065 0.00015 D17 2.13310 0.00000 0.00000 -0.00059 -0.00059 2.13251 D18 -2.13168 0.00001 0.00000 -0.00057 -0.00057 -2.13224 D19 -1.00780 0.00000 0.00000 0.00037 0.00037 -1.00743 D20 1.08518 0.00000 0.00000 0.00037 0.00037 1.08555 D21 -3.10861 0.00000 0.00000 0.00036 0.00036 -3.10825 D22 3.08826 0.00000 0.00000 0.00036 0.00036 3.08862 D23 -1.10194 0.00000 0.00000 0.00036 0.00036 -1.10158 D24 0.98745 0.00000 0.00000 0.00035 0.00035 0.98780 D25 1.03171 -0.00000 0.00000 0.00029 0.00029 1.03200 D26 3.12468 -0.00000 0.00000 0.00029 0.00029 3.12498 D27 -1.06910 -0.00000 0.00000 0.00028 0.00028 -1.06882 D28 -3.14114 -0.00000 0.00000 -0.00055 -0.00055 3.14150 D29 -1.04345 0.00000 0.00000 -0.00052 -0.00052 -1.04398 D30 1.04434 -0.00000 0.00000 -0.00055 -0.00055 1.04379 D31 1.00273 -0.00000 0.00000 -0.00062 -0.00062 1.00211 D32 3.10042 -0.00000 0.00000 -0.00060 -0.00060 3.09982 D33 -1.09497 -0.00001 0.00000 -0.00063 -0.00063 -1.09560 D34 -1.00165 -0.00000 0.00000 -0.00062 -0.00062 -1.00227 D35 1.09604 0.00000 0.00000 -0.00059 -0.00059 1.09544 D36 -3.09935 -0.00000 0.00000 -0.00062 -0.00062 -3.09998 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-7.580873D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,12) 1.098 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5568 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5362 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0968 -DE/DX = 0.0 ! ! R15 R(5,16) 1.098 -DE/DX = 0.0 ! ! R16 R(5,17) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.2812 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.8699 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.4666 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.5938 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.7932 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6582 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7081 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.8902 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.2829 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.7055 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.7195 -DE/DX = 0.0 ! ! A12 A(5,2,14) 107.2781 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5475 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.6897 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.6954 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.9644 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.9684 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.6711 -DE/DX = 0.0 ! ! A19 A(3,4,6) 111.5512 -DE/DX = 0.0 ! ! A20 A(3,4,7) 111.1486 -DE/DX = 0.0 ! ! A21 A(3,4,8) 111.1509 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.6778 -DE/DX = 0.0 ! ! A23 A(6,4,8) 107.6774 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.4423 -DE/DX = 0.0 ! ! A25 A(2,5,15) 111.4659 -DE/DX = 0.0 ! ! A26 A(2,5,16) 110.8698 -DE/DX = 0.0 ! ! A27 A(2,5,17) 111.2818 -DE/DX = 0.0 ! ! A28 A(15,5,16) 107.6591 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.7926 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.5935 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -56.5919 -DE/DX = 0.0 ! ! D2 D(11,1,2,5) 178.0967 -DE/DX = 0.0 ! ! D3 D(11,1,2,14) 61.2444 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 63.1217 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -62.1897 -DE/DX = 0.0 ! ! D6 D(12,1,2,14) -179.0419 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -176.9603 -DE/DX = 0.0 ! ! D8 D(13,1,2,5) 57.7283 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -59.1239 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 117.6198 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -120.208 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -4.5619 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) -117.5213 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) 4.6509 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) 120.2971 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 0.0456 -DE/DX = 0.0 ! ! D17 D(14,2,3,9) 122.2178 -DE/DX = 0.0 ! ! D18 D(14,2,3,10) -122.136 -DE/DX = 0.0 ! ! D19 D(1,2,5,15) -57.7427 -DE/DX = 0.0 ! ! D20 D(1,2,5,16) 62.1761 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) -178.1102 -DE/DX = 0.0 ! ! D22 D(3,2,5,15) 176.9445 -DE/DX = 0.0 ! ! D23 D(3,2,5,16) -63.1368 -DE/DX = 0.0 ! ! D24 D(3,2,5,17) 56.5769 -DE/DX = 0.0 ! ! D25 D(14,2,5,15) 59.1125 -DE/DX = 0.0 ! ! D26 D(14,2,5,16) 179.0312 -DE/DX = 0.0 ! ! D27 D(14,2,5,17) -61.2551 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) 180.0259 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -59.7855 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 59.8363 -DE/DX = 0.0 ! ! D31 D(9,3,4,6) 57.4524 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 177.6411 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -62.7372 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -57.3903 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 62.7983 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -177.5799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014136 0.019007 -0.003599 2 6 0 0.006278 -0.008430 1.532187 3 6 0 1.460156 -0.020482 2.088599 4 6 0 1.801060 1.209367 2.938165 5 6 0 -0.817641 -1.188150 2.069960 6 1 0 2.830770 1.167557 3.312270 7 1 0 1.695073 2.133775 2.356829 8 1 0 1.134296 1.288286 3.805875 9 1 0 1.618433 -0.925216 2.690718 10 1 0 2.174186 -0.088935 1.256964 11 1 0 0.544514 0.878479 -0.393869 12 1 0 0.443109 -0.889527 -0.417153 13 1 0 -1.038610 0.081542 -0.390359 14 1 0 -0.478551 0.915207 1.882092 15 1 0 -1.855802 -1.145938 1.718562 16 1 0 -0.392708 -2.145010 1.739234 17 1 0 -0.835001 -1.194492 3.166664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536167 0.000000 3 C 2.559764 1.556760 0.000000 4 C 3.655936 2.584772 1.533136 0.000000 5 C 2.530316 1.536158 2.559718 3.655060 0.000000 6 H 4.517482 3.539689 2.188010 1.096360 4.517034 7 H 3.600731 2.849756 2.183565 1.097139 4.175071 8 H 4.176369 2.850184 2.183596 1.097143 3.599471 9 H 3.288797 2.186718 1.098245 2.156624 2.527633 10 H 2.527731 2.186790 1.098245 2.156675 3.289417 11 H 1.096856 2.187692 2.794491 3.576429 3.492402 12 H 1.097968 2.183364 2.840496 4.184202 2.804353 13 H 1.096832 2.189993 3.521289 4.518272 2.777429 14 H 2.138852 1.100271 2.162578 2.529514 2.138782 15 H 2.777529 2.189977 3.521243 4.517469 1.096832 16 H 2.804238 2.183353 2.840560 4.183527 1.097965 17 H 3.492416 2.187695 2.794328 3.574852 1.096860 6 7 8 9 10 6 H 0.000000 7 H 1.770946 0.000000 8 H 1.770944 1.768914 0.000000 9 H 2.497156 3.078113 2.525381 0.000000 10 H 2.496830 2.525805 3.078157 1.750394 0.000000 11 H 4.364172 3.235103 4.260707 3.731125 2.513358 12 H 4.882736 4.289842 4.801517 3.322878 2.537763 13 H 5.464521 4.385400 4.877102 4.191238 3.614525 14 H 3.613958 2.536715 2.537991 2.904887 2.904496 15 H 5.464075 4.875717 4.384404 3.614431 4.191793 16 H 4.882454 4.800860 4.288387 2.537303 3.323999 17 H 4.363296 4.258458 3.232786 2.513637 3.731543 11 12 13 14 15 11 H 0.000000 12 H 1.771065 0.000000 13 H 1.772400 1.771774 0.000000 14 H 2.495598 3.064808 2.484492 0.000000 15 H 3.784460 3.148335 2.573335 2.484326 0.000000 16 H 3.817067 2.631507 3.147997 3.064752 1.771783 17 H 4.344843 3.817108 3.784459 2.495598 1.772397 16 17 16 H 0.000000 17 H 1.771063 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 -1.281301 -1.264783 -0.021742 2 6 0 -0.444518 -0.000016 -0.266623 3 6 0 0.861584 -0.000760 0.580488 4 6 0 2.140253 -0.000081 -0.265390 5 6 0 -1.280003 1.265532 -0.021397 6 1 0 3.038746 -0.001093 0.362874 7 1 0 2.186260 -0.883771 -0.913996 8 1 0 2.186775 0.885141 -0.911873 9 1 0 0.872453 0.873940 1.244509 10 1 0 0.872429 -0.876454 1.243198 11 1 0 -0.700668 -2.172309 -0.227548 12 1 0 -1.617304 -1.315412 1.022323 13 1 0 -2.173272 -1.285694 -0.659699 14 1 0 -0.155166 0.000035 -1.328166 15 1 0 -2.171817 1.287641 -0.659534 16 1 0 -1.616155 1.316095 1.022621 17 1 0 -0.698375 2.172534 -0.226721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8832155 3.2102004 2.5299714 ********************************************************************** 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 -- -10.18260 -10.17407 -10.17077 -10.16853 -10.16852 Alpha occ. eigenvalues -- -0.79990 -0.72736 -0.67621 -0.61552 -0.55467 Alpha occ. eigenvalues -- -0.44407 -0.44364 -0.43235 -0.39572 -0.38658 Alpha occ. eigenvalues -- -0.37819 -0.35614 -0.34145 -0.31367 -0.31312 Alpha occ. eigenvalues -- -0.30795 Alpha virt. eigenvalues -- 0.08845 0.12179 0.13867 0.14240 0.15581 Alpha virt. eigenvalues -- 0.15925 0.16766 0.17266 0.18616 0.19882 Alpha virt. eigenvalues -- 0.20109 0.20256 0.21917 0.25468 0.28557 Alpha virt. eigenvalues -- 0.30210 0.50552 0.52095 0.52480 0.54114 Alpha virt. eigenvalues -- 0.58016 0.59860 0.60057 0.64700 0.67180 Alpha virt. eigenvalues -- 0.72075 0.73396 0.75830 0.79992 0.83011 Alpha virt. eigenvalues -- 0.84469 0.87926 0.88300 0.89818 0.90488 Alpha virt. eigenvalues -- 0.91908 0.92078 0.93796 0.97003 0.97610 Alpha virt. eigenvalues -- 0.98735 0.99029 1.00256 1.01929 1.18166 Alpha virt. eigenvalues -- 1.36943 1.45064 1.45666 1.56531 1.68426 Alpha virt. eigenvalues -- 1.69575 1.73270 1.78407 1.87701 1.89519 Alpha virt. eigenvalues -- 1.91372 1.99351 1.99430 2.04348 2.12427 Alpha virt. eigenvalues -- 2.12619 2.17719 2.25014 2.25776 2.29283 Alpha virt. eigenvalues -- 2.33936 2.36761 2.44395 2.48593 2.50362 Alpha virt. eigenvalues -- 2.65299 2.71763 2.73207 4.12589 4.21514 Alpha virt. eigenvalues -- 4.28736 4.42591 4.60361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100270 0.382616 -0.038753 0.001593 -0.054409 -0.000177 2 C 0.382616 4.839652 0.367007 -0.030707 0.382620 0.004290 3 C -0.038753 0.367007 5.021867 0.369720 -0.038759 -0.028950 4 C 0.001593 -0.030707 0.369720 5.057384 0.001586 0.371427 5 C -0.054409 0.382620 -0.038759 0.001586 5.100277 -0.000177 6 H -0.000177 0.004290 -0.028950 0.371427 -0.000177 0.582815 7 H 0.000498 -0.004926 -0.035593 0.378614 0.000095 -0.031957 8 H 0.000094 -0.004909 -0.035582 0.378612 0.000500 -0.031959 9 H 0.003122 -0.042887 0.374427 -0.037878 -0.008162 -0.002826 10 H -0.008153 -0.042886 0.374438 -0.037876 0.003129 -0.002837 11 H 0.370449 -0.030675 -0.004092 0.000451 0.005244 -0.000045 12 H 0.371672 -0.033494 -0.006756 0.000062 -0.005582 0.000009 13 H 0.369684 -0.030508 0.005092 -0.000166 -0.003759 0.000003 14 H -0.046958 0.388730 -0.060556 -0.005490 -0.046965 0.000360 15 H -0.003759 -0.030507 0.005093 -0.000166 0.369684 0.000003 16 H -0.005584 -0.033494 -0.006761 0.000063 0.371672 0.000009 17 H 0.005244 -0.030681 -0.004091 0.000453 0.370452 -0.000046 7 8 9 10 11 12 1 C 0.000498 0.000094 0.003122 -0.008153 0.370449 0.371672 2 C -0.004926 -0.004909 -0.042887 -0.042886 -0.030675 -0.033494 3 C -0.035593 -0.035582 0.374427 0.374438 -0.004092 -0.006756 4 C 0.378614 0.378612 -0.037878 -0.037876 0.000451 0.000062 5 C 0.000095 0.000500 -0.008162 0.003129 0.005244 -0.005582 6 H -0.031957 -0.031959 -0.002826 -0.002837 -0.000045 0.000009 7 H 0.580158 -0.033348 0.005232 -0.004477 0.000541 0.000008 8 H -0.033348 0.580159 -0.004489 0.005231 0.000001 -0.000002 9 H 0.005232 -0.004489 0.607208 -0.037463 -0.000019 0.000581 10 H -0.004477 0.005231 -0.037463 0.607193 0.002294 0.002949 11 H 0.000541 0.000001 -0.000019 0.002294 0.582831 -0.031976 12 H 0.000008 -0.000002 0.000581 0.002949 -0.031976 0.584724 13 H -0.000054 0.000008 -0.000219 0.000304 -0.031330 -0.032203 14 H 0.002526 0.002510 0.004383 0.004375 -0.003022 0.005849 15 H 0.000008 -0.000055 0.000304 -0.000219 -0.000051 -0.000227 16 H -0.000002 0.000008 0.002959 0.000578 -0.000032 0.005358 17 H 0.000001 0.000545 0.002286 -0.000018 -0.000190 -0.000032 13 14 15 16 17 1 C 0.369684 -0.046958 -0.003759 -0.005584 0.005244 2 C -0.030508 0.388730 -0.030507 -0.033494 -0.030681 3 C 0.005092 -0.060556 0.005093 -0.006761 -0.004091 4 C -0.000166 -0.005490 -0.000166 0.000063 0.000453 5 C -0.003759 -0.046965 0.369684 0.371672 0.370452 6 H 0.000003 0.000360 0.000003 0.000009 -0.000046 7 H -0.000054 0.002526 0.000008 -0.000002 0.000001 8 H 0.000008 0.002510 -0.000055 0.000008 0.000545 9 H -0.000219 0.004383 0.000304 0.002959 0.002286 10 H 0.000304 0.004375 -0.000219 0.000578 -0.000018 11 H -0.031330 -0.003022 -0.000051 -0.000032 -0.000190 12 H -0.032203 0.005849 -0.000227 0.005358 -0.000032 13 H 0.585706 -0.003664 0.003879 -0.000227 -0.000051 14 H -0.003664 0.633846 -0.003666 0.005849 -0.003021 15 H 0.003879 -0.003666 0.585706 -0.032201 -0.031331 16 H -0.000227 0.005849 -0.032201 0.584721 -0.031977 17 H -0.000051 -0.003021 -0.031331 -0.031977 0.582837 Mulliken charges: 1 1 C -0.447449 2 C -0.049240 3 C -0.257750 4 C -0.447681 5 C -0.447446 6 H 0.140057 7 H 0.142675 8 H 0.142675 9 H 0.133440 10 H 0.133438 11 H 0.139620 12 H 0.139061 13 H 0.137505 14 H 0.124911 15 H 0.137505 16 H 0.139060 17 H 0.139618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031263 2 C 0.075671 3 C 0.009128 4 C -0.022273 5 C -0.031263 Electronic spatial extent (au): = 577.6592 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= -0.0000 Z= -0.0167 Tot= 0.0476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3079 YY= -35.0061 ZZ= -34.6569 XY= -0.0001 XZ= 0.2262 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3176 YY= -0.0158 ZZ= 0.3334 XY= -0.0001 XZ= 0.2262 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7276 YYY= -0.0016 ZZZ= 0.3377 XYY= 1.9137 XXY= 0.0009 XXZ= 0.1831 XZZ= -0.6129 YZZ= -0.0006 YYZ= -0.4485 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.3302 YYYY= -226.5032 ZZZZ= -95.7058 XXXY= -0.0094 XXXZ= 6.9778 YYYX= 0.0061 YYYZ= -0.0017 ZZZX= -0.7890 ZZZY= 0.0034 XXYY= -120.3774 XXZZ= -93.6204 YYZZ= -53.0552 XXYZ= -0.0042 YYXZ= -0.5977 ZZXY= -0.0032 N-N= 1.904974880540D+02 E-N=-8.371385441362D+02 KE= 1.957122070265D+02 B after Tr= 0.003760 -0.002295 0.001891 Rot= 0.999998 0.001184 0.001066 0.000997 Ang= 0.22 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=1.53616683 B2=1.5567599 B3=1.53313553 B4=1.53615848 B5=1.09636009 B6=1.09713926 B7=1.09714263 B8=1.09824519 B9=1.09824469 B10=1.09685565 B11=1.09796804 B12=1.096832 B13=1.10027143 B14=1.09683202 B15=1.09796518 B16=1.09685994 A1=111.70806275 A2=113.54753374 A3=110.89022721 A4=111.55124393 A5=111.14859994 A6=111.15085387 A7=109.68974608 A8=109.69543232 A9=111.28123074 A10=110.86987445 A11=111.46657087 A12=107.28288123 A13=111.46592926 A14=110.86980059 A15=111.28182386 D1=117.61975901 D2=-125.31142563 D3=143.10424172 D4=120.18861423 D5=-120.18963505 D6=122.17221487 D7=-122.18161143 D8=-58.7608153 D9=119.7136718 D10=-120.36834683 D11=117.83634898 D12=59.1125088 D13=119.91873746 D14=-120.36759398 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\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 120º\\0,1\C,-0.0141360105,0.0190070804,-0.00 35993258\C,0.006278087,-0.0084298541,1.5321867982\C,1.4601560823,-0.02 04815266,2.0885993458\C,1.801059683,1.209367089,2.9381649266\C,-0.8176 407536,-1.1881504792,2.0699598614\H,2.8307697338,1.1675572553,3.312269 9905\H,1.6950730745,2.1337752522,2.3568294502\H,1.1342959209,1.2882856 053,3.8058745049\H,1.6184328064,-0.9252157052,2.6907181431\H,2.1741856 617,-0.0889348452,1.2569640342\H,0.5445138042,0.878479366,-0.393868576 6\H,0.4431092273,-0.8895270237,-0.4171527008\H,-1.0386099975,0.0815416 333,-0.3903588402\H,-0.478550735,0.915206622,1.8820923406\H,-1.8558015 59,-1.1459376976,1.7185616443\H,-0.3927080798,-2.1450098694,1.73923357 41\H,-0.83500063,-1.1944920281,3.1666640775\\Version=ES64L-G16RevC.01\ State=1-A\HF=-197.7668428\RMSD=5.316e-09\RMSF=7.081e-06\Dipole=0.00790 32,0.0131508,0.0107089\Quadrupole=0.1393008,-0.0363989,-0.1029019,-0.2 330772,-0.077236,-0.1048898\PG=C01 [X(C5H12)]\\@ The archive entry for this job was punched. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 10 minutes 36.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 4 05:06:59 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-13362/514866/Gau-1716.chk" ------------------------ C5H12 neopentane 120º ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0141360105,0.0190070804,-0.0035993258 C,0,0.006278087,-0.0084298541,1.5321867982 C,0,1.4601560823,-0.0204815266,2.0885993458 C,0,1.801059683,1.209367089,2.9381649266 C,0,-0.8176407536,-1.1881504792,2.0699598614 H,0,2.8307697338,1.1675572553,3.3122699905 H,0,1.6950730745,2.1337752522,2.3568294502 H,0,1.1342959209,1.2882856053,3.8058745049 H,0,1.6184328064,-0.9252157052,2.6907181431 H,0,2.1741856617,-0.0889348452,1.2569640342 H,0,0.5445138042,0.878479366,-0.3938685766 H,0,0.4431092273,-0.8895270237,-0.4171527008 H,0,-1.0386099975,0.0815416333,-0.3903588402 H,0,-0.478550735,0.915206622,1.8820923406 H,0,-1.855801559,-1.1459376976,1.7185616443 H,0,-0.3927080798,-2.1450098694,1.7392335741 H,0,-0.83500063,-1.1944920281,3.1666640775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0969 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5568 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5362 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5331 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0968 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.098 calculate D2E/DX2 analytically ! ! R16 R(5,17) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.2812 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.8699 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.4666 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.5938 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.7932 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.6582 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7081 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.8902 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.2829 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.7055 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.7195 calculate D2E/DX2 analytically ! ! A12 A(5,2,14) 107.2781 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5475 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.6897 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.6954 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.9644 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.9684 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 105.6711 calculate D2E/DX2 analytically ! ! A19 A(3,4,6) 111.5512 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 111.1486 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 111.1509 calculate D2E/DX2 analytically ! ! A22 A(6,4,7) 107.6778 calculate D2E/DX2 analytically ! ! A23 A(6,4,8) 107.6774 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4423 calculate D2E/DX2 analytically ! ! A25 A(2,5,15) 111.4659 calculate D2E/DX2 analytically ! ! A26 A(2,5,16) 110.8698 calculate D2E/DX2 analytically ! ! A27 A(2,5,17) 111.2818 calculate D2E/DX2 analytically ! ! A28 A(15,5,16) 107.6591 calculate D2E/DX2 analytically ! ! A29 A(15,5,17) 107.7926 calculate D2E/DX2 analytically ! ! A30 A(16,5,17) 107.5935 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -56.5919 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,5) 178.0967 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,14) 61.2444 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 63.1217 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -62.1897 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,14) -179.0419 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -176.9603 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,5) 57.7283 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) -59.1239 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 117.6198 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -120.208 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -4.5619 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) -117.5213 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,9) 4.6509 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,10) 120.2971 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) 0.0456 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,9) 122.2178 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,10) -122.136 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,15) -57.7427 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,16) 62.1761 calculate D2E/DX2 analytically ! ! D21 D(1,2,5,17) -178.1102 calculate D2E/DX2 analytically ! ! D22 D(3,2,5,15) 176.9445 calculate D2E/DX2 analytically ! ! D23 D(3,2,5,16) -63.1368 calculate D2E/DX2 analytically ! ! D24 D(3,2,5,17) 56.5769 calculate D2E/DX2 analytically ! ! D25 D(14,2,5,15) 59.1125 calculate D2E/DX2 analytically ! ! D26 D(14,2,5,16) 179.0312 calculate D2E/DX2 analytically ! ! D27 D(14,2,5,17) -61.2551 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,6) -179.9741 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,7) -59.7855 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 59.8363 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,6) 57.4524 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,7) 177.6411 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,8) -62.7372 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -57.3903 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) 62.7983 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) -177.5799 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 -0.014136 0.019007 -0.003599 2 6 0 0.006278 -0.008430 1.532187 3 6 0 1.460156 -0.020482 2.088599 4 6 0 1.801060 1.209367 2.938165 5 6 0 -0.817641 -1.188150 2.069960 6 1 0 2.830770 1.167557 3.312270 7 1 0 1.695073 2.133775 2.356829 8 1 0 1.134296 1.288286 3.805875 9 1 0 1.618433 -0.925216 2.690718 10 1 0 2.174186 -0.088935 1.256964 11 1 0 0.544514 0.878479 -0.393869 12 1 0 0.443109 -0.889527 -0.417153 13 1 0 -1.038610 0.081542 -0.390359 14 1 0 -0.478551 0.915207 1.882092 15 1 0 -1.855802 -1.145938 1.718562 16 1 0 -0.392708 -2.145010 1.739234 17 1 0 -0.835001 -1.194492 3.166664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536167 0.000000 3 C 2.559764 1.556760 0.000000 4 C 3.655936 2.584772 1.533136 0.000000 5 C 2.530316 1.536158 2.559718 3.655060 0.000000 6 H 4.517482 3.539689 2.188010 1.096360 4.517034 7 H 3.600731 2.849756 2.183565 1.097139 4.175071 8 H 4.176369 2.850184 2.183596 1.097143 3.599471 9 H 3.288797 2.186718 1.098245 2.156624 2.527633 10 H 2.527731 2.186790 1.098245 2.156675 3.289417 11 H 1.096856 2.187692 2.794491 3.576429 3.492402 12 H 1.097968 2.183364 2.840496 4.184202 2.804353 13 H 1.096832 2.189993 3.521289 4.518272 2.777429 14 H 2.138852 1.100271 2.162578 2.529514 2.138782 15 H 2.777529 2.189977 3.521243 4.517469 1.096832 16 H 2.804238 2.183353 2.840560 4.183527 1.097965 17 H 3.492416 2.187695 2.794328 3.574852 1.096860 6 7 8 9 10 6 H 0.000000 7 H 1.770946 0.000000 8 H 1.770944 1.768914 0.000000 9 H 2.497156 3.078113 2.525381 0.000000 10 H 2.496830 2.525805 3.078157 1.750394 0.000000 11 H 4.364172 3.235103 4.260707 3.731125 2.513358 12 H 4.882736 4.289842 4.801517 3.322878 2.537763 13 H 5.464521 4.385400 4.877102 4.191238 3.614525 14 H 3.613958 2.536715 2.537991 2.904887 2.904496 15 H 5.464075 4.875717 4.384404 3.614431 4.191793 16 H 4.882454 4.800860 4.288387 2.537303 3.323999 17 H 4.363296 4.258458 3.232786 2.513637 3.731543 11 12 13 14 15 11 H 0.000000 12 H 1.771065 0.000000 13 H 1.772400 1.771774 0.000000 14 H 2.495598 3.064808 2.484492 0.000000 15 H 3.784460 3.148335 2.573335 2.484326 0.000000 16 H 3.817067 2.631507 3.147997 3.064752 1.771783 17 H 4.344843 3.817108 3.784459 2.495598 1.772397 16 17 16 H 0.000000 17 H 1.771063 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 -1.281301 -1.264783 -0.021742 2 6 0 -0.444518 -0.000016 -0.266623 3 6 0 0.861584 -0.000760 0.580488 4 6 0 2.140253 -0.000081 -0.265390 5 6 0 -1.280003 1.265532 -0.021397 6 1 0 3.038746 -0.001093 0.362874 7 1 0 2.186260 -0.883771 -0.913996 8 1 0 2.186775 0.885141 -0.911873 9 1 0 0.872453 0.873940 1.244509 10 1 0 0.872429 -0.876454 1.243198 11 1 0 -0.700668 -2.172309 -0.227548 12 1 0 -1.617304 -1.315412 1.022323 13 1 0 -2.173272 -1.285694 -0.659699 14 1 0 -0.155166 0.000035 -1.328166 15 1 0 -2.171817 1.287641 -0.659534 16 1 0 -1.616155 1.316095 1.022621 17 1 0 -0.698375 2.172534 -0.226721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8832155 3.2102004 2.5299714 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 190.4974880540 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= 4.34D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514866/Gau-1716.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) = -197.766842818 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -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 2.38D+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= 9.72D-01 2.82D-01. 51 vectors produced by pass 2 Test12= 3.03D-15 1.85D-09 XBig12= 2.89D-03 9.05D-03. 51 vectors produced by pass 3 Test12= 3.03D-15 1.85D-09 XBig12= 3.31D-06 3.97D-04. 51 vectors produced by pass 4 Test12= 3.03D-15 1.85D-09 XBig12= 1.42D-09 5.78D-06. 18 vectors produced by pass 5 Test12= 3.03D-15 1.85D-09 XBig12= 5.00D-13 1.47D-07. 3 vectors produced by pass 6 Test12= 3.03D-15 1.85D-09 XBig12= 2.07D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 276 with 54 vectors. Isotropic polarizability for W= 0.000000 54.12 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 -- -10.18260 -10.17407 -10.17077 -10.16853 -10.16852 Alpha occ. eigenvalues -- -0.79990 -0.72736 -0.67621 -0.61552 -0.55467 Alpha occ. eigenvalues -- -0.44407 -0.44364 -0.43235 -0.39572 -0.38658 Alpha occ. eigenvalues -- -0.37819 -0.35614 -0.34145 -0.31367 -0.31312 Alpha occ. eigenvalues -- -0.30795 Alpha virt. eigenvalues -- 0.08845 0.12179 0.13867 0.14240 0.15581 Alpha virt. eigenvalues -- 0.15925 0.16766 0.17266 0.18616 0.19882 Alpha virt. eigenvalues -- 0.20109 0.20256 0.21917 0.25468 0.28557 Alpha virt. eigenvalues -- 0.30210 0.50552 0.52095 0.52480 0.54114 Alpha virt. eigenvalues -- 0.58016 0.59860 0.60057 0.64700 0.67180 Alpha virt. eigenvalues -- 0.72075 0.73396 0.75830 0.79992 0.83011 Alpha virt. eigenvalues -- 0.84469 0.87926 0.88300 0.89818 0.90488 Alpha virt. eigenvalues -- 0.91908 0.92078 0.93796 0.97003 0.97610 Alpha virt. eigenvalues -- 0.98735 0.99029 1.00256 1.01929 1.18166 Alpha virt. eigenvalues -- 1.36943 1.45064 1.45666 1.56531 1.68426 Alpha virt. eigenvalues -- 1.69575 1.73270 1.78407 1.87701 1.89519 Alpha virt. eigenvalues -- 1.91372 1.99351 1.99430 2.04348 2.12427 Alpha virt. eigenvalues -- 2.12619 2.17719 2.25014 2.25776 2.29283 Alpha virt. eigenvalues -- 2.33936 2.36761 2.44395 2.48593 2.50362 Alpha virt. eigenvalues -- 2.65299 2.71763 2.73207 4.12589 4.21514 Alpha virt. eigenvalues -- 4.28736 4.42591 4.60361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100270 0.382616 -0.038753 0.001593 -0.054409 -0.000177 2 C 0.382616 4.839652 0.367007 -0.030707 0.382620 0.004290 3 C -0.038753 0.367007 5.021867 0.369720 -0.038759 -0.028950 4 C 0.001593 -0.030707 0.369720 5.057384 0.001586 0.371427 5 C -0.054409 0.382620 -0.038759 0.001586 5.100278 -0.000177 6 H -0.000177 0.004290 -0.028950 0.371427 -0.000177 0.582815 7 H 0.000498 -0.004926 -0.035593 0.378614 0.000095 -0.031957 8 H 0.000094 -0.004909 -0.035582 0.378612 0.000500 -0.031959 9 H 0.003122 -0.042887 0.374427 -0.037878 -0.008162 -0.002826 10 H -0.008153 -0.042886 0.374438 -0.037876 0.003129 -0.002837 11 H 0.370449 -0.030675 -0.004092 0.000451 0.005244 -0.000045 12 H 0.371672 -0.033494 -0.006756 0.000062 -0.005582 0.000009 13 H 0.369684 -0.030508 0.005092 -0.000166 -0.003759 0.000003 14 H -0.046958 0.388730 -0.060556 -0.005490 -0.046965 0.000360 15 H -0.003759 -0.030507 0.005093 -0.000166 0.369684 0.000003 16 H -0.005584 -0.033494 -0.006761 0.000063 0.371672 0.000009 17 H 0.005244 -0.030681 -0.004091 0.000453 0.370452 -0.000046 7 8 9 10 11 12 1 C 0.000498 0.000094 0.003122 -0.008153 0.370449 0.371672 2 C -0.004926 -0.004909 -0.042887 -0.042886 -0.030675 -0.033494 3 C -0.035593 -0.035582 0.374427 0.374438 -0.004092 -0.006756 4 C 0.378614 0.378612 -0.037878 -0.037876 0.000451 0.000062 5 C 0.000095 0.000500 -0.008162 0.003129 0.005244 -0.005582 6 H -0.031957 -0.031959 -0.002826 -0.002837 -0.000045 0.000009 7 H 0.580158 -0.033348 0.005232 -0.004477 0.000541 0.000008 8 H -0.033348 0.580159 -0.004489 0.005231 0.000001 -0.000002 9 H 0.005232 -0.004489 0.607208 -0.037463 -0.000019 0.000581 10 H -0.004477 0.005231 -0.037463 0.607193 0.002294 0.002949 11 H 0.000541 0.000001 -0.000019 0.002294 0.582831 -0.031976 12 H 0.000008 -0.000002 0.000581 0.002949 -0.031976 0.584724 13 H -0.000054 0.000008 -0.000219 0.000304 -0.031330 -0.032203 14 H 0.002526 0.002510 0.004383 0.004375 -0.003022 0.005849 15 H 0.000008 -0.000055 0.000304 -0.000219 -0.000051 -0.000227 16 H -0.000002 0.000008 0.002959 0.000578 -0.000032 0.005358 17 H 0.000001 0.000545 0.002286 -0.000018 -0.000190 -0.000032 13 14 15 16 17 1 C 0.369684 -0.046958 -0.003759 -0.005584 0.005244 2 C -0.030508 0.388730 -0.030507 -0.033494 -0.030681 3 C 0.005092 -0.060556 0.005093 -0.006761 -0.004091 4 C -0.000166 -0.005490 -0.000166 0.000063 0.000453 5 C -0.003759 -0.046965 0.369684 0.371672 0.370452 6 H 0.000003 0.000360 0.000003 0.000009 -0.000046 7 H -0.000054 0.002526 0.000008 -0.000002 0.000001 8 H 0.000008 0.002510 -0.000055 0.000008 0.000545 9 H -0.000219 0.004383 0.000304 0.002959 0.002286 10 H 0.000304 0.004375 -0.000219 0.000578 -0.000018 11 H -0.031330 -0.003022 -0.000051 -0.000032 -0.000190 12 H -0.032203 0.005849 -0.000227 0.005358 -0.000032 13 H 0.585706 -0.003664 0.003879 -0.000227 -0.000051 14 H -0.003664 0.633846 -0.003666 0.005849 -0.003021 15 H 0.003879 -0.003666 0.585706 -0.032201 -0.031331 16 H -0.000227 0.005849 -0.032201 0.584721 -0.031977 17 H -0.000051 -0.003021 -0.031331 -0.031977 0.582837 Mulliken charges: 1 1 C -0.447449 2 C -0.049240 3 C -0.257751 4 C -0.447681 5 C -0.447446 6 H 0.140057 7 H 0.142675 8 H 0.142675 9 H 0.133441 10 H 0.133438 11 H 0.139620 12 H 0.139061 13 H 0.137506 14 H 0.124912 15 H 0.137505 16 H 0.139060 17 H 0.139618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031263 2 C 0.075671 3 C 0.009128 4 C -0.022273 5 C -0.031263 APT charges: 1 1 C 0.082638 2 C 0.134610 3 C 0.101095 4 C 0.099884 5 C 0.082633 6 H -0.040488 7 H -0.031100 8 H -0.031093 9 H -0.057130 10 H -0.057139 11 H -0.034922 12 H -0.030263 13 H -0.037375 14 H -0.078798 15 H -0.037372 16 H -0.030264 17 H -0.034915 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019922 2 C 0.055812 3 C -0.013173 4 C -0.002798 5 C -0.019919 Electronic spatial extent (au): = 577.6592 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= -0.0000 Z= -0.0167 Tot= 0.0476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3079 YY= -35.0061 ZZ= -34.6569 XY= -0.0001 XZ= 0.2262 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3176 YY= -0.0158 ZZ= 0.3334 XY= -0.0001 XZ= 0.2262 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7276 YYY= -0.0016 ZZZ= 0.3377 XYY= 1.9137 XXY= 0.0009 XXZ= 0.1831 XZZ= -0.6129 YZZ= -0.0006 YYZ= -0.4485 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.3301 YYYY= -226.5032 ZZZZ= -95.7058 XXXY= -0.0094 XXXZ= 6.9778 YYYX= 0.0061 YYYZ= -0.0017 ZZZX= -0.7890 ZZZY= 0.0034 XXYY= -120.3774 XXZZ= -93.6204 YYZZ= -53.0552 XXYZ= -0.0042 YYXZ= -0.5977 ZZXY= -0.0032 N-N= 1.904974880540D+02 E-N=-8.371385488577D+02 KE= 1.957122085544D+02 Exact polarizability: 58.976 -0.000 53.556 0.601 -0.001 49.827 Approx polarizability: 70.812 -0.001 70.361 0.800 -0.000 71.048 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 --- -104.6479 -1.6861 0.0003 0.0006 0.0006 5.0685 Low frequencies --- 10.4368 243.3642 254.5960 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6211903 0.7498527 0.7184059 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 -- -104.6464 243.3641 254.5959 Red. masses -- 2.1306 1.0956 1.0207 Frc consts -- 0.0137 0.0382 0.0390 IR Inten -- 0.0084 0.0014 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.07 -0.05 -0.00 -0.04 0.01 0.00 0.02 2 6 -0.00 -0.08 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.15 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 4 6 -0.00 0.19 0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 5 6 0.11 0.01 -0.07 0.05 -0.00 0.04 -0.01 0.00 -0.02 6 1 0.00 0.19 0.00 0.00 0.59 -0.00 -0.00 0.08 0.00 7 1 0.11 0.32 -0.17 0.28 -0.25 0.39 0.04 -0.06 0.07 8 1 -0.11 0.32 0.17 -0.28 -0.25 -0.39 -0.04 -0.06 -0.07 9 1 -0.10 -0.32 0.23 -0.02 0.03 -0.04 -0.00 0.01 -0.01 10 1 0.10 -0.32 -0.23 0.02 0.03 0.04 0.00 0.01 0.01 11 1 -0.20 -0.05 0.08 -0.06 -0.02 -0.00 -0.11 0.01 -0.35 12 1 -0.08 0.07 0.09 -0.11 0.01 -0.06 0.36 -0.19 0.12 13 1 -0.14 0.07 0.11 -0.01 0.03 -0.09 -0.21 0.17 0.32 14 1 -0.00 -0.17 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 15 1 0.14 0.07 -0.11 0.01 0.03 0.09 0.20 0.17 -0.32 16 1 0.08 0.07 -0.09 0.11 0.01 0.06 -0.36 -0.18 -0.12 17 1 0.20 -0.05 -0.08 0.06 -0.02 0.00 0.11 0.01 0.35 4 5 6 A A A Frequencies -- 260.4576 303.5052 364.7778 Red. masses -- 1.2389 1.7839 1.9963 Frc consts -- 0.0495 0.0968 0.1565 IR Inten -- 0.0560 0.0230 0.0240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.08 0.07 0.05 -0.09 0.10 -0.05 2 6 -0.03 -0.00 -0.06 -0.00 0.00 -0.07 0.09 -0.00 0.10 3 6 -0.01 -0.00 -0.07 0.04 -0.00 -0.11 0.12 0.00 0.10 4 6 0.08 0.00 0.07 0.15 -0.00 0.03 0.03 0.00 -0.05 5 6 -0.02 -0.01 0.01 -0.08 -0.07 0.05 -0.09 -0.10 -0.05 6 1 -0.01 0.00 0.20 0.04 0.00 0.19 0.13 -0.00 -0.19 7 1 0.17 -0.00 0.08 0.27 -0.00 0.05 -0.07 0.00 -0.06 8 1 0.17 0.00 0.08 0.27 0.00 0.04 -0.07 -0.00 -0.06 9 1 -0.05 -0.00 -0.06 0.01 -0.01 -0.10 0.16 0.01 0.10 10 1 -0.05 0.00 -0.06 0.01 0.01 -0.10 0.16 -0.01 0.10 11 1 -0.14 0.00 -0.31 -0.11 -0.02 0.37 -0.32 -0.01 -0.22 12 1 0.32 -0.13 0.12 -0.27 0.35 0.01 -0.11 0.00 -0.06 13 1 -0.23 0.16 0.31 0.02 -0.02 -0.09 -0.11 0.43 -0.05 14 1 -0.08 0.00 -0.08 -0.07 0.00 -0.09 0.16 -0.00 0.12 15 1 -0.23 -0.16 0.31 0.02 0.02 -0.09 -0.11 -0.43 -0.05 16 1 0.32 0.13 0.12 -0.27 -0.35 0.01 -0.11 -0.00 -0.06 17 1 -0.14 -0.00 -0.31 -0.11 0.02 0.37 -0.32 0.01 -0.22 7 8 9 A A A Frequencies -- 384.2084 475.8160 779.7994 Red. masses -- 1.8908 2.4269 1.1637 Frc consts -- 0.1644 0.3237 0.4169 IR Inten -- 0.0401 0.1578 2.3377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 -0.04 -0.07 -0.14 -0.02 0.02 0.02 -0.01 2 6 -0.00 -0.11 -0.00 -0.13 0.00 0.17 -0.00 -0.01 -0.00 3 6 -0.00 0.16 -0.00 0.08 -0.00 -0.04 0.00 -0.11 0.00 4 6 0.00 0.04 0.00 0.16 0.00 -0.03 0.00 -0.03 -0.00 5 6 0.12 -0.06 0.04 -0.07 0.14 -0.02 -0.02 0.02 0.01 6 1 -0.00 -0.21 0.00 0.07 0.00 0.10 0.00 0.19 -0.00 7 1 -0.16 0.12 -0.12 0.25 -0.00 -0.01 0.32 0.18 -0.26 8 1 0.16 0.12 0.12 0.25 0.00 -0.01 -0.32 0.18 0.26 9 1 -0.06 0.37 -0.27 0.15 -0.01 -0.03 0.14 0.23 -0.43 10 1 0.06 0.36 0.27 0.15 0.01 -0.03 -0.14 0.23 0.44 11 1 -0.26 -0.13 -0.12 0.08 -0.01 -0.14 0.03 0.03 0.02 12 1 -0.15 -0.09 -0.06 -0.22 -0.42 -0.09 0.05 0.05 0.01 13 1 -0.11 0.12 -0.06 0.03 -0.14 -0.17 -0.00 -0.01 0.02 14 1 -0.00 -0.13 -0.00 -0.20 0.00 0.15 0.00 0.04 -0.00 15 1 0.11 0.12 0.06 0.03 0.14 -0.17 0.00 -0.01 -0.02 16 1 0.15 -0.10 0.06 -0.22 0.42 -0.09 -0.05 0.05 -0.01 17 1 0.26 -0.13 0.12 0.08 0.01 -0.14 -0.03 0.03 -0.02 10 11 12 A A A Frequencies -- 790.2722 929.2093 935.9690 Red. masses -- 2.2208 2.2750 1.1664 Frc consts -- 0.8172 1.1574 0.6020 IR Inten -- 0.2575 0.6996 0.4693 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.02 -0.01 -0.15 0.02 0.05 -0.02 -0.06 2 6 0.01 -0.00 0.17 0.19 -0.00 -0.00 0.00 -0.04 -0.00 3 6 -0.09 -0.00 -0.16 0.03 0.00 -0.11 0.00 -0.00 -0.00 4 6 -0.08 -0.00 -0.01 -0.13 -0.00 0.03 -0.00 0.01 0.00 5 6 0.08 -0.12 0.02 -0.01 0.15 0.02 -0.05 -0.02 0.06 6 1 -0.34 0.00 0.36 -0.30 -0.00 0.27 -0.00 -0.02 0.00 7 1 0.18 -0.02 0.04 0.02 -0.02 0.07 -0.04 -0.02 0.03 8 1 0.18 0.02 0.04 0.02 0.02 0.07 0.04 -0.02 -0.03 9 1 -0.01 -0.01 -0.15 0.10 -0.01 -0.10 -0.04 -0.00 0.00 10 1 -0.01 0.02 -0.14 0.10 0.01 -0.10 0.05 -0.00 -0.01 11 1 0.10 0.17 -0.14 -0.35 -0.38 0.07 -0.25 -0.27 0.19 12 1 -0.11 -0.13 -0.05 -0.13 0.00 -0.00 0.15 0.44 0.00 13 1 0.21 0.30 -0.17 -0.00 0.16 0.00 -0.09 0.10 0.13 14 1 -0.15 0.00 0.12 0.18 -0.00 -0.00 0.00 0.36 0.00 15 1 0.21 -0.30 -0.17 -0.01 -0.16 0.00 0.09 0.10 -0.13 16 1 -0.11 0.13 -0.05 -0.13 -0.01 -0.00 -0.15 0.44 -0.00 17 1 0.10 -0.17 -0.14 -0.35 0.39 0.07 0.25 -0.27 -0.19 13 14 15 A A A Frequencies -- 974.4218 1029.5701 1044.2044 Red. masses -- 1.5248 1.3999 1.4568 Frc consts -- 0.8530 0.8743 0.9359 IR Inten -- 0.1266 3.8934 0.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.04 0.03 -0.03 0.05 0.00 -0.08 0.04 2 6 -0.00 -0.11 -0.00 0.04 -0.00 -0.01 0.00 0.12 0.00 3 6 0.00 -0.02 0.00 -0.11 -0.00 -0.03 -0.00 0.09 -0.00 4 6 0.00 0.00 0.00 0.11 0.00 0.03 0.00 -0.07 0.00 5 6 -0.11 0.05 -0.04 0.03 0.03 0.05 -0.00 -0.07 -0.04 6 1 0.00 -0.02 -0.00 0.38 -0.00 -0.37 0.00 0.18 -0.00 7 1 -0.01 -0.01 0.01 -0.20 0.04 -0.06 0.24 0.09 -0.20 8 1 0.01 -0.01 -0.01 -0.19 -0.04 -0.06 -0.24 0.09 0.20 9 1 -0.06 -0.01 -0.01 -0.37 -0.01 -0.02 0.40 -0.09 0.23 10 1 0.06 -0.01 0.01 -0.37 0.01 -0.02 -0.40 -0.09 -0.23 11 1 -0.15 -0.08 -0.12 -0.11 -0.10 -0.06 -0.19 -0.18 -0.01 12 1 -0.17 -0.04 -0.06 -0.16 -0.12 -0.02 -0.15 -0.07 -0.01 13 1 0.25 0.49 -0.17 0.12 0.23 -0.10 0.04 0.16 -0.03 14 1 -0.00 -0.35 -0.00 -0.17 0.00 -0.07 0.00 0.14 0.00 15 1 -0.25 0.49 0.17 0.12 -0.23 -0.10 -0.04 0.16 0.03 16 1 0.17 -0.04 0.06 -0.16 0.12 -0.02 0.15 -0.07 0.01 17 1 0.15 -0.08 0.12 -0.11 0.10 -0.06 0.19 -0.18 0.01 16 17 18 A A A Frequencies -- 1050.4769 1191.3961 1200.8530 Red. masses -- 2.2496 1.9460 1.8646 Frc consts -- 1.4626 1.6274 1.5842 IR Inten -- 0.4005 0.2434 0.5625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.04 0.01 -0.07 0.00 -0.06 0.07 2 6 -0.04 0.00 -0.07 0.06 -0.00 0.18 0.00 0.18 0.00 3 6 0.22 0.00 -0.10 -0.02 0.00 -0.16 -0.00 -0.15 -0.00 4 6 -0.10 -0.00 0.18 0.03 -0.00 0.09 0.00 0.09 0.00 5 6 -0.01 -0.03 0.03 -0.04 -0.01 -0.07 -0.00 -0.06 -0.07 6 1 0.14 -0.00 -0.17 0.22 0.00 -0.20 0.00 -0.18 -0.00 7 1 -0.42 0.03 0.12 -0.27 0.05 0.00 -0.22 -0.08 0.22 8 1 -0.41 -0.03 0.12 -0.27 -0.05 0.00 0.22 -0.08 -0.22 9 1 0.15 0.00 -0.11 -0.09 -0.03 -0.13 -0.09 0.09 -0.31 10 1 0.15 -0.00 -0.11 -0.10 0.03 -0.13 0.09 0.09 0.31 11 1 0.08 0.12 -0.10 0.09 0.04 0.15 -0.14 -0.13 -0.05 12 1 -0.10 -0.17 -0.01 0.21 0.15 0.03 -0.21 -0.16 -0.01 13 1 0.07 0.01 -0.09 -0.17 -0.22 0.13 0.07 0.13 -0.04 14 1 -0.43 0.00 -0.19 0.38 -0.00 0.27 0.00 0.44 0.00 15 1 0.07 -0.01 -0.09 -0.17 0.22 0.13 -0.07 0.13 0.04 16 1 -0.10 0.17 -0.01 0.21 -0.15 0.03 0.21 -0.16 0.01 17 1 0.08 -0.12 -0.10 0.09 -0.04 0.15 0.14 -0.13 0.05 19 20 21 A A A Frequencies -- 1209.1777 1313.8808 1344.3831 Red. masses -- 1.8826 1.1302 1.2972 Frc consts -- 1.6218 1.1496 1.3813 IR Inten -- 2.7813 0.1034 4.9993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.06 0.00 0.00 -0.03 0.01 -0.01 0.04 2 6 0.20 -0.00 -0.07 -0.00 0.00 -0.00 -0.08 0.00 -0.07 3 6 -0.02 0.00 0.00 -0.00 -0.04 -0.00 -0.09 0.00 -0.03 4 6 -0.01 -0.00 -0.03 0.00 0.09 0.00 0.02 -0.00 0.05 5 6 -0.11 -0.03 0.06 -0.00 0.00 0.03 0.01 0.01 0.04 6 1 -0.07 0.00 0.05 -0.00 -0.14 -0.00 0.14 0.00 -0.13 7 1 0.06 -0.01 -0.01 -0.16 -0.05 0.18 -0.05 0.05 -0.04 8 1 0.06 0.01 -0.01 0.16 -0.05 -0.18 -0.05 -0.05 -0.04 9 1 -0.14 0.01 -0.01 0.57 0.01 -0.07 0.44 0.01 -0.04 10 1 -0.14 -0.01 -0.01 -0.57 0.01 0.07 0.44 -0.01 -0.04 11 1 0.22 0.27 -0.12 -0.00 -0.02 0.03 -0.00 0.03 -0.10 12 1 -0.05 -0.40 0.05 0.06 0.08 -0.01 -0.08 -0.03 0.01 13 1 0.02 -0.27 -0.09 -0.04 -0.03 0.03 0.08 0.10 -0.06 14 1 0.31 -0.00 -0.04 0.00 -0.41 -0.00 0.66 0.00 0.14 15 1 0.02 0.27 -0.09 0.04 -0.03 -0.03 0.08 -0.10 -0.06 16 1 -0.05 0.40 0.05 -0.06 0.08 0.01 -0.08 0.03 0.01 17 1 0.22 -0.27 -0.12 0.00 -0.02 -0.03 -0.00 -0.03 -0.10 22 23 24 A A A Frequencies -- 1383.0260 1405.7269 1428.6102 Red. masses -- 1.3813 1.4168 1.2609 Frc consts -- 1.5567 1.6495 1.5163 IR Inten -- 4.3180 0.0675 3.9069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 0.03 0.01 0.02 -0.05 -0.09 0.01 2 6 0.00 -0.16 0.00 -0.11 -0.00 -0.02 0.00 0.04 0.00 3 6 -0.00 0.01 0.00 0.14 -0.00 -0.02 -0.00 -0.01 0.00 4 6 0.00 0.03 0.00 -0.03 0.00 -0.03 0.00 -0.00 -0.00 5 6 0.02 0.02 -0.04 0.03 -0.01 0.02 0.05 -0.09 -0.01 6 1 -0.00 -0.02 0.00 -0.09 -0.00 0.06 -0.00 -0.02 0.00 7 1 -0.06 -0.01 0.05 0.03 -0.06 0.06 0.02 -0.00 0.00 8 1 0.05 -0.01 -0.05 0.03 0.06 0.06 -0.02 -0.00 -0.00 9 1 0.29 -0.01 0.03 -0.48 -0.02 0.01 -0.05 0.00 -0.01 10 1 -0.29 -0.01 -0.03 -0.48 0.02 0.01 0.05 0.00 0.01 11 1 0.12 0.14 -0.08 -0.06 -0.02 -0.07 0.32 0.19 -0.10 12 1 0.04 -0.05 0.05 -0.14 -0.02 -0.03 0.15 0.38 0.08 13 1 0.11 0.05 -0.13 0.01 0.02 0.04 0.06 0.36 -0.14 14 1 -0.00 0.79 -0.00 0.61 0.00 0.18 -0.00 -0.12 -0.00 15 1 -0.11 0.05 0.13 0.01 -0.02 0.04 -0.06 0.36 0.14 16 1 -0.04 -0.05 -0.05 -0.14 0.02 -0.03 -0.15 0.38 -0.08 17 1 -0.12 0.14 0.08 -0.06 0.03 -0.07 -0.32 0.19 0.10 25 26 27 A A A Frequencies -- 1439.8793 1448.7913 1518.2328 Red. masses -- 1.2371 1.2292 1.0454 Frc consts -- 1.5111 1.5201 1.4197 IR Inten -- 1.4237 1.6400 0.1210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.06 0.08 -0.02 0.02 -0.00 0.03 2 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 3 6 0.02 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.12 -0.00 0.07 -0.00 -0.00 0.01 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.06 -0.08 -0.02 -0.02 -0.00 -0.03 6 1 0.29 0.00 -0.49 0.04 -0.00 -0.05 -0.00 -0.03 0.00 7 1 0.51 0.19 -0.17 0.02 0.02 -0.02 0.02 -0.00 0.00 8 1 0.51 -0.19 -0.17 0.02 -0.02 -0.02 -0.02 -0.00 -0.01 9 1 -0.06 -0.00 -0.01 0.08 0.03 -0.05 -0.00 0.00 0.01 10 1 -0.06 0.00 -0.01 0.08 -0.03 -0.05 0.00 0.00 -0.00 11 1 0.03 0.01 0.01 -0.32 -0.20 0.11 -0.11 0.03 -0.49 12 1 0.01 0.02 0.00 -0.18 -0.34 -0.10 -0.20 0.34 -0.03 13 1 -0.01 0.02 0.01 -0.09 -0.34 0.19 0.03 -0.30 0.01 14 1 -0.02 0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 15 1 -0.01 -0.02 0.01 -0.09 0.34 0.19 -0.03 -0.30 -0.01 16 1 0.01 -0.02 0.00 -0.18 0.34 -0.10 0.20 0.34 0.03 17 1 0.03 -0.01 0.01 -0.32 0.20 0.11 0.11 0.03 0.49 28 29 30 A A A Frequencies -- 1522.8174 1524.5539 1530.6903 Red. masses -- 1.0477 1.0511 1.0407 Frc consts -- 1.4315 1.4394 1.4367 IR Inten -- 0.8548 1.2082 6.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.03 -0.02 -0.02 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.01 -0.00 -0.03 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.05 -0.00 0.01 0.00 -0.00 -0.02 0.00 4 6 0.02 -0.00 0.03 -0.00 0.01 -0.00 0.00 -0.05 -0.00 5 6 0.00 0.00 -0.01 -0.03 -0.02 0.02 -0.00 -0.00 0.00 6 1 -0.13 -0.00 0.21 0.00 -0.08 -0.00 0.00 0.70 0.00 7 1 -0.08 0.25 -0.34 0.05 -0.01 0.02 -0.47 0.05 -0.14 8 1 -0.08 -0.25 -0.34 -0.05 -0.01 -0.02 0.47 0.05 0.14 9 1 -0.00 -0.31 0.40 0.02 -0.00 0.01 0.03 -0.00 -0.03 10 1 -0.00 0.31 0.40 -0.02 -0.00 -0.01 -0.03 -0.00 0.03 11 1 0.06 0.02 0.06 0.24 0.13 0.04 0.03 0.02 -0.02 12 1 -0.08 -0.05 -0.03 -0.39 0.01 -0.14 -0.05 0.03 -0.02 13 1 -0.06 0.06 0.09 -0.26 0.15 0.38 -0.03 0.01 0.04 14 1 0.00 0.00 -0.02 0.00 0.09 0.00 0.00 -0.01 -0.00 15 1 -0.06 -0.05 0.08 0.26 0.15 -0.38 0.03 0.01 -0.04 16 1 -0.08 0.05 -0.03 0.40 0.01 0.14 0.05 0.03 0.02 17 1 0.05 -0.02 0.06 -0.24 0.13 -0.04 -0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1534.8648 1536.6422 1542.6334 Red. masses -- 1.0595 1.0478 1.0681 Frc consts -- 1.4706 1.4577 1.4976 IR Inten -- 7.3977 7.1773 0.2692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.02 -0.02 -0.01 0.00 -0.02 2 6 -0.02 0.00 -0.02 0.02 -0.00 -0.02 -0.02 0.00 -0.02 3 6 -0.00 0.00 -0.04 -0.02 0.00 -0.00 0.02 -0.00 0.05 4 6 -0.02 -0.00 -0.02 -0.01 0.00 -0.02 0.01 -0.00 0.02 5 6 -0.02 -0.01 -0.02 0.02 0.02 -0.02 -0.01 -0.00 -0.02 6 1 0.09 0.00 -0.16 0.06 -0.00 -0.10 -0.10 -0.00 0.17 7 1 0.06 -0.19 0.25 0.03 -0.13 0.17 -0.06 0.19 -0.25 8 1 0.06 0.19 0.25 0.03 0.13 0.17 -0.06 -0.19 -0.25 9 1 0.02 -0.19 0.23 0.05 0.01 -0.01 -0.05 0.24 -0.28 10 1 0.02 0.19 0.23 0.05 -0.01 -0.01 -0.05 -0.24 -0.28 11 1 -0.03 -0.08 0.32 0.27 0.12 0.14 0.08 -0.02 0.33 12 1 0.25 -0.26 0.06 -0.31 -0.05 -0.12 0.13 -0.23 0.02 13 1 0.07 0.15 -0.13 -0.25 0.22 0.34 -0.01 0.23 -0.01 14 1 0.06 -0.00 0.01 -0.01 -0.00 -0.03 0.07 0.00 0.01 15 1 0.07 -0.15 -0.13 -0.25 -0.22 0.34 -0.01 -0.23 -0.02 16 1 0.25 0.26 0.06 -0.31 0.05 -0.12 0.13 0.23 0.02 17 1 -0.03 0.08 0.32 0.27 -0.12 0.14 0.08 0.02 0.33 34 35 36 A A A Frequencies -- 3010.3950 3030.6808 3031.7163 Red. masses -- 1.0833 1.0531 1.0351 Frc consts -- 5.7842 5.6991 5.6057 IR Inten -- 12.5984 17.6557 31.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 -0.03 0.01 2 6 0.02 0.00 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 -0.00 0.06 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.01 0.01 -0.02 -0.01 0.02 -0.03 -0.01 6 1 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 7 1 -0.00 -0.05 -0.04 -0.00 0.07 0.05 -0.00 0.00 0.00 8 1 -0.00 0.05 -0.03 -0.00 -0.07 0.05 0.00 0.00 -0.00 9 1 0.00 -0.06 -0.04 -0.00 -0.48 -0.34 -0.00 -0.03 -0.02 10 1 0.00 0.06 -0.04 -0.00 0.48 -0.34 0.00 -0.03 0.02 11 1 0.03 -0.04 -0.01 0.12 -0.17 -0.04 -0.21 0.31 0.08 12 1 0.03 0.00 -0.09 -0.08 -0.01 0.25 0.13 0.01 -0.44 13 1 -0.04 0.00 -0.02 -0.15 0.00 -0.11 0.31 -0.00 0.23 14 1 -0.26 -0.00 0.94 0.02 0.00 -0.06 0.00 -0.00 -0.00 15 1 -0.04 -0.00 -0.02 -0.15 -0.00 -0.11 -0.31 -0.00 -0.23 16 1 0.03 -0.00 -0.09 -0.08 0.01 0.25 -0.13 0.01 0.44 17 1 0.03 0.04 -0.01 0.12 0.17 -0.04 0.21 0.31 -0.08 37 38 39 A A A Frequencies -- 3038.7728 3039.1041 3060.4161 Red. masses -- 1.0389 1.0403 1.1033 Frc consts -- 5.6521 5.6611 6.0885 IR Inten -- 64.6509 2.8839 15.7069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.00 2 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.02 -0.00 0.00 -0.03 -0.00 -0.09 -0.00 4 6 -0.03 -0.00 0.02 -0.02 -0.00 0.02 -0.00 0.03 0.00 5 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 6 1 0.38 -0.00 0.28 0.21 -0.00 0.15 0.00 0.01 0.00 7 1 0.01 -0.38 -0.27 0.01 -0.29 -0.21 0.00 -0.17 -0.12 8 1 0.01 0.38 -0.27 0.01 0.29 -0.21 -0.00 -0.17 0.12 9 1 -0.00 -0.21 -0.15 0.00 0.22 0.16 0.00 0.53 0.40 10 1 -0.00 0.21 -0.15 0.00 -0.22 0.16 -0.00 0.53 -0.40 11 1 -0.10 0.14 0.03 0.15 -0.23 -0.05 0.01 -0.01 -0.00 12 1 0.05 0.01 -0.17 -0.10 -0.01 0.31 -0.00 0.00 0.00 13 1 0.15 -0.00 0.11 -0.22 -0.00 -0.16 0.06 0.00 0.05 14 1 0.03 0.00 -0.10 -0.00 -0.00 0.01 -0.00 -0.00 0.00 15 1 0.15 0.00 0.11 -0.22 0.00 -0.16 -0.06 0.00 -0.05 16 1 0.05 -0.01 -0.17 -0.10 0.01 0.31 0.00 0.00 -0.00 17 1 -0.10 -0.14 0.03 0.15 0.23 -0.05 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 3095.3265 3101.4151 3101.6675 Red. masses -- 1.1021 1.1013 1.1029 Frc consts -- 6.2214 6.2416 6.2517 IR Inten -- 6.9754 57.3340 0.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.02 -0.03 -0.05 0.04 -0.03 0.01 2 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 4 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.06 0.00 5 6 -0.00 -0.02 0.06 0.02 0.03 -0.05 -0.04 -0.03 -0.01 6 1 -0.00 -0.00 -0.00 -0.12 -0.00 -0.08 -0.00 0.01 -0.00 7 1 -0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 -0.34 -0.26 8 1 0.00 0.01 -0.01 0.00 0.05 -0.04 -0.01 -0.34 0.25 9 1 -0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.05 10 1 0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.06 0.05 11 1 -0.16 0.25 0.04 -0.22 0.34 0.07 -0.22 0.35 0.08 12 1 -0.16 -0.02 0.51 -0.15 -0.03 0.48 -0.00 -0.01 0.04 13 1 0.29 -0.00 0.20 0.16 -0.00 0.10 -0.30 -0.01 -0.22 14 1 -0.00 -0.00 0.00 -0.04 -0.00 0.15 -0.00 0.00 0.01 15 1 -0.29 -0.00 -0.19 0.14 0.00 0.08 0.31 -0.01 0.23 16 1 0.16 -0.02 -0.51 -0.15 0.03 0.48 -0.01 -0.01 -0.01 17 1 0.16 0.24 -0.04 -0.24 -0.37 0.08 0.21 0.32 -0.08 43 44 45 A A A Frequencies -- 3105.4785 3106.1333 3108.1413 Red. masses -- 1.1029 1.1021 1.1015 Frc consts -- 6.2665 6.2651 6.2698 IR Inten -- 73.4728 35.7984 89.4579 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.05 0.03 -0.03 -0.01 0.00 -0.02 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 3 6 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 4 6 0.00 -0.07 0.00 0.02 0.00 0.02 -0.05 -0.00 -0.07 5 6 -0.03 -0.02 -0.01 -0.05 -0.03 -0.03 -0.01 -0.00 -0.02 6 1 -0.00 -0.01 -0.00 -0.22 0.00 -0.16 0.64 -0.00 0.45 7 1 -0.02 0.42 0.31 0.01 -0.10 -0.06 -0.02 0.29 0.19 8 1 0.02 0.42 -0.31 0.01 0.09 -0.06 -0.02 -0.29 0.19 9 1 0.00 0.16 0.12 0.00 -0.00 -0.00 0.00 0.06 0.05 10 1 -0.00 0.16 -0.12 0.00 0.00 0.00 0.00 -0.06 0.05 11 1 -0.16 0.26 0.06 0.21 -0.33 -0.08 0.03 -0.05 -0.02 12 1 0.00 -0.00 0.01 -0.04 0.00 0.09 -0.04 -0.00 0.11 13 1 -0.23 -0.00 -0.17 0.43 0.01 0.32 0.16 0.00 0.12 14 1 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.02 -0.00 0.08 15 1 0.24 -0.01 0.18 0.43 -0.01 0.31 0.16 -0.00 0.12 16 1 -0.01 -0.00 -0.01 -0.04 -0.00 0.09 -0.04 0.00 0.11 17 1 0.17 0.26 -0.06 0.20 0.32 -0.08 0.03 0.05 -0.02 ------------------- - 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 -- 262.194493 562.189579 713.344496 X 0.999988 0.000010 -0.004990 Y -0.000010 1.000000 -0.000001 Z 0.004990 0.000001 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33034 0.15407 0.12142 Rotational constants (GHZ): 6.88322 3.21020 2.52997 1 imaginary frequencies ignored. Zero-point vibrational energy 423035.8 (Joules/Mol) 101.10797 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 350.15 366.31 374.74 436.68 524.83 (Kelvin) 552.79 684.59 1121.96 1137.03 1336.92 1346.65 1401.98 1481.32 1502.38 1511.40 1714.15 1727.76 1739.74 1890.38 1934.27 1989.87 2022.53 2055.45 2071.67 2084.49 2184.40 2190.99 2193.49 2202.32 2208.33 2210.89 2219.51 4331.29 4360.47 4361.96 4372.12 4372.59 4403.26 4453.48 4462.24 4462.61 4468.09 4469.03 4471.92 Zero-point correction= 0.161126 (Hartree/Particle) Thermal correction to Energy= 0.167266 Thermal correction to Enthalpy= 0.168210 Thermal correction to Gibbs Free Energy= 0.132275 Sum of electronic and zero-point Energies= -197.605717 Sum of electronic and thermal Energies= -197.599577 Sum of electronic and thermal Enthalpies= -197.598633 Sum of electronic and thermal Free Energies= -197.634568 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.961 22.779 75.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 26.156 Vibrational 103.183 16.818 10.732 Vibration 1 0.659 1.774 1.778 Vibration 2 0.665 1.755 1.699 Vibration 3 0.669 1.745 1.659 Vibration 4 0.695 1.667 1.397 Vibration 5 0.738 1.545 1.102 Vibration 6 0.753 1.504 1.023 Vibration 7 0.832 1.304 0.721 Q Log10(Q) Ln(Q) Total Bot 0.143760D-60 -60.842361 -140.094713 Total V=0 0.186338D+14 13.270301 30.555996 Vib (Bot) 0.514742D-73 -73.288411 -168.752802 Vib (Bot) 1 0.804466D+00 -0.094492 -0.217576 Vib (Bot) 2 0.764911D+00 -0.116389 -0.267996 Vib (Bot) 3 0.745564D+00 -0.127515 -0.293615 Vib (Bot) 4 0.625359D+00 -0.203871 -0.469430 Vib (Bot) 5 0.500866D+00 -0.300279 -0.691417 Vib (Bot) 6 0.469202D+00 -0.328640 -0.756721 Vib (Bot) 7 0.352752D+00 -0.452530 -1.041989 Vib (V=0) 0.667192D+01 0.824251 1.897907 Vib (V=0) 1 0.144719D+01 0.160525 0.369623 Vib (V=0) 2 0.141383D+01 0.150398 0.346304 Vib (V=0) 3 0.139770D+01 0.145414 0.334828 Vib (V=0) 4 0.130067D+01 0.114167 0.262880 Vib (V=0) 5 0.120772D+01 0.081966 0.188734 Vib (V=0) 6 0.118568D+01 0.073966 0.170313 Vib (V=0) 7 0.111191D+01 0.046070 0.106080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240603D+08 7.381302 16.996075 Rotational 0.116078D+06 5.064748 11.662014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007427 -0.000001635 0.000011247 2 6 -0.000019355 -0.000001585 -0.000005684 3 6 0.000029067 -0.000006416 0.000016951 4 6 0.000007634 -0.000005582 -0.000002084 5 6 -0.000005538 0.000006379 -0.000004684 6 1 0.000002248 0.000001886 0.000005486 7 1 0.000003305 -0.000003149 -0.000003346 8 1 -0.000001621 -0.000004514 -0.000005037 9 1 0.000008273 0.000001969 -0.000003556 10 1 -0.000001776 0.000009109 0.000003844 11 1 -0.000002585 0.000001470 0.000002837 12 1 -0.000000624 0.000001773 0.000003950 13 1 -0.000003620 -0.000000030 -0.000005691 14 1 -0.000001362 -0.000001565 -0.000010670 15 1 -0.000005983 -0.000005110 0.000000280 16 1 0.000000355 0.000002383 -0.000000910 17 1 -0.000000993 0.000004617 -0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029067 RMS 0.000007083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046159 RMS 0.000006508 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 --- -0.00260 0.00300 0.00315 0.00361 0.03534 Eigenvalues --- 0.03637 0.04081 0.04254 0.04613 0.04759 Eigenvalues --- 0.04773 0.04774 0.04834 0.04862 0.04866 Eigenvalues --- 0.07477 0.11394 0.12357 0.12545 0.12691 Eigenvalues --- 0.12808 0.12835 0.13821 0.14571 0.15309 Eigenvalues --- 0.16250 0.18316 0.18391 0.21194 0.27663 Eigenvalues --- 0.28037 0.29389 0.30175 0.32582 0.32613 Eigenvalues --- 0.33249 0.33388 0.33399 0.33490 0.33517 Eigenvalues --- 0.33616 0.33666 0.34332 0.34454 0.34547 Eigenvectors required to have negative eigenvalues: D10 D13 D16 D11 D12 1 -0.33950 -0.33948 -0.33119 -0.33069 -0.33068 D14 D15 D17 D18 D28 1 -0.33067 -0.33067 -0.32238 -0.32238 0.03022 Angle between quadratic step and forces= 85.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055826 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90293 -0.00001 0.00000 -0.00003 -0.00003 2.90290 R2 2.07276 -0.00000 0.00000 -0.00000 -0.00000 2.07276 R3 2.07486 -0.00000 0.00000 -0.00001 -0.00001 2.07485 R4 2.07271 0.00001 0.00000 0.00001 0.00001 2.07273 R5 2.94185 0.00005 0.00000 0.00016 0.00016 2.94201 R6 2.90292 -0.00000 0.00000 -0.00002 -0.00002 2.90290 R7 2.07921 -0.00000 0.00000 -0.00001 -0.00001 2.07920 R8 2.89721 -0.00001 0.00000 -0.00002 -0.00002 2.89718 R9 2.07538 -0.00000 0.00000 -0.00001 -0.00001 2.07537 R10 2.07538 -0.00000 0.00000 -0.00001 -0.00001 2.07537 R11 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R12 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 R13 2.07330 -0.00000 0.00000 -0.00001 -0.00001 2.07329 R14 2.07271 0.00001 0.00000 0.00001 0.00001 2.07273 R15 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 R16 2.07276 -0.00000 0.00000 -0.00001 -0.00001 2.07276 A1 1.94222 -0.00000 0.00000 -0.00002 -0.00002 1.94221 A2 1.93504 -0.00001 0.00000 -0.00002 -0.00002 1.93502 A3 1.94546 0.00001 0.00000 0.00005 0.00005 1.94550 A4 1.87787 0.00000 0.00000 0.00001 0.00001 1.87788 A5 1.88135 -0.00000 0.00000 -0.00002 -0.00002 1.88133 A6 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A7 1.94967 0.00000 0.00000 -0.00001 -0.00001 1.94967 A8 1.93540 -0.00001 0.00000 -0.00002 -0.00002 1.93538 A9 1.87244 -0.00000 0.00000 -0.00006 -0.00006 1.87238 A10 1.94963 0.00001 0.00000 0.00004 0.00004 1.94967 A11 1.88006 0.00000 0.00000 0.00003 0.00003 1.88009 A12 1.87236 -0.00000 0.00000 0.00002 0.00002 1.87238 A13 1.98178 0.00000 0.00000 -0.00001 -0.00001 1.98177 A14 1.91445 0.00000 0.00000 0.00006 0.00006 1.91450 A15 1.91455 0.00000 0.00000 -0.00004 -0.00004 1.91450 A16 1.90179 -0.00000 0.00000 0.00002 0.00002 1.90181 A17 1.90186 -0.00001 0.00000 -0.00005 -0.00005 1.90181 A18 1.84431 0.00000 0.00000 0.00002 0.00002 1.84433 A19 1.94694 0.00001 0.00000 0.00007 0.00007 1.94700 A20 1.93991 -0.00000 0.00000 -0.00002 -0.00002 1.93988 A21 1.93995 -0.00001 0.00000 -0.00006 -0.00006 1.93989 A22 1.87933 -0.00000 0.00000 -0.00000 -0.00000 1.87933 A23 1.87933 0.00000 0.00000 0.00000 0.00000 1.87933 A24 1.87522 0.00001 0.00000 0.00002 0.00002 1.87524 A25 1.94545 0.00001 0.00000 0.00006 0.00006 1.94550 A26 1.93504 -0.00000 0.00000 -0.00002 -0.00002 1.93502 A27 1.94223 -0.00001 0.00000 -0.00003 -0.00003 1.94221 A28 1.87901 -0.00000 0.00000 -0.00002 -0.00002 1.87899 A29 1.88134 -0.00000 0.00000 -0.00001 -0.00001 1.88133 A30 1.87786 0.00000 0.00000 0.00001 0.00001 1.87788 D1 -0.98772 0.00000 0.00000 -0.00014 -0.00014 -0.98786 D2 3.10837 -0.00000 0.00000 -0.00017 -0.00017 3.10820 D3 1.06892 0.00000 0.00000 -0.00015 -0.00015 1.06877 D4 1.10168 -0.00000 0.00000 -0.00015 -0.00015 1.10153 D5 -1.08541 -0.00000 0.00000 -0.00018 -0.00018 -1.08559 D6 -3.12487 0.00000 0.00000 -0.00016 -0.00016 -3.12503 D7 -3.08854 -0.00000 0.00000 -0.00014 -0.00014 -3.08868 D8 1.00755 -0.00000 0.00000 -0.00017 -0.00017 1.00738 D9 -1.03191 0.00000 0.00000 -0.00014 -0.00014 -1.03205 D10 2.05285 0.00000 0.00000 -0.00085 -0.00085 2.05200 D11 -2.09803 0.00000 0.00000 -0.00079 -0.00079 -2.09881 D12 -0.07962 0.00001 0.00000 -0.00075 -0.00075 -0.08037 D13 -2.05113 -0.00000 0.00000 -0.00086 -0.00086 -2.05199 D14 0.08117 -0.00000 0.00000 -0.00079 -0.00079 0.08038 D15 2.09958 0.00000 0.00000 -0.00076 -0.00076 2.09882 D16 0.00080 0.00000 0.00000 -0.00079 -0.00079 0.00000 D17 2.13310 0.00000 0.00000 -0.00073 -0.00073 2.13238 D18 -2.13168 0.00001 0.00000 -0.00069 -0.00069 -2.13237 D19 -1.00780 0.00000 0.00000 0.00041 0.00041 -1.00739 D20 1.08518 0.00000 0.00000 0.00041 0.00041 1.08559 D21 -3.10861 0.00000 0.00000 0.00040 0.00040 -3.10821 D22 3.08826 0.00000 0.00000 0.00041 0.00041 3.08867 D23 -1.10194 0.00000 0.00000 0.00041 0.00041 -1.10153 D24 0.98745 0.00000 0.00000 0.00040 0.00040 0.98785 D25 1.03171 -0.00000 0.00000 0.00034 0.00034 1.03205 D26 3.12468 -0.00000 0.00000 0.00034 0.00034 3.12502 D27 -1.06910 -0.00000 0.00000 0.00033 0.00033 -1.06878 D28 -3.14114 -0.00000 0.00000 -0.00045 -0.00045 -3.14159 D29 -1.04345 0.00000 0.00000 -0.00043 -0.00043 -1.04388 D30 1.04434 -0.00000 0.00000 -0.00046 -0.00046 1.04388 D31 1.00273 -0.00000 0.00000 -0.00053 -0.00053 1.00220 D32 3.10042 -0.00000 0.00000 -0.00051 -0.00051 3.09991 D33 -1.09497 -0.00001 0.00000 -0.00054 -0.00054 -1.09551 D34 -1.00165 -0.00000 0.00000 -0.00055 -0.00055 -1.00220 D35 1.09604 0.00000 0.00000 -0.00052 -0.00052 1.09552 D36 -3.09935 -0.00000 0.00000 -0.00056 -0.00056 -3.09991 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001821 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-7.179860D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,12) 1.098 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5568 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5361 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5331 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0968 -DE/DX = 0.0 ! ! R15 R(5,16) 1.098 -DE/DX = 0.0 ! ! R16 R(5,17) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.2804 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.8687 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.4692 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.5943 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.7921 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.658 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7076 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.8889 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.2794 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.7077 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.7213 -DE/DX = 0.0 ! ! A12 A(5,2,14) 107.2793 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5469 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.693 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.693 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.9658 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.9657 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.6724 -DE/DX = 0.0 ! ! A19 A(3,4,6) 111.5551 -DE/DX = 0.0 ! ! A20 A(3,4,7) 111.1472 -DE/DX = 0.0 ! ! A21 A(3,4,8) 111.1472 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.6777 -DE/DX = 0.0 ! ! A23 A(6,4,8) 107.6777 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.4434 -DE/DX = 0.0 ! ! A25 A(2,5,15) 111.4691 -DE/DX = 0.0 ! ! A26 A(2,5,16) 110.8687 -DE/DX = 0.0 ! ! A27 A(2,5,17) 111.2804 -DE/DX = 0.0 ! ! A28 A(15,5,16) 107.658 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.7922 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.5943 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -56.6001 -DE/DX = 0.0 ! ! D2 D(11,1,2,5) 178.087 -DE/DX = 0.0 ! ! D3 D(11,1,2,14) 61.236 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 63.113 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -62.2 -DE/DX = 0.0 ! ! D6 D(12,1,2,14) -179.0509 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -176.9683 -DE/DX = 0.0 ! ! D8 D(13,1,2,5) 57.7187 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -59.1322 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 117.571 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -120.253 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -4.6049 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) -117.5705 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) 4.6055 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) 120.2536 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D17 D(14,2,3,9) 122.1762 -DE/DX = 0.0 ! ! D18 D(14,2,3,10) -122.1756 -DE/DX = 0.0 ! ! D19 D(1,2,5,15) -57.719 -DE/DX = 0.0 ! ! D20 D(1,2,5,16) 62.1997 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) -178.0873 -DE/DX = 0.0 ! ! D22 D(3,2,5,15) 176.968 -DE/DX = 0.0 ! ! D23 D(3,2,5,16) -63.1132 -DE/DX = 0.0 ! ! D24 D(3,2,5,17) 56.5998 -DE/DX = 0.0 ! ! D25 D(14,2,5,15) 59.1319 -DE/DX = 0.0 ! ! D26 D(14,2,5,16) 179.0506 -DE/DX = 0.0 ! ! D27 D(14,2,5,17) -61.2363 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) -179.9999 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -59.8098 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 59.81 -DE/DX = 0.0 ! ! D31 D(9,3,4,6) 57.4218 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 177.6119 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -62.7683 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -57.4217 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 62.7684 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -177.6118 -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 0.187106D-01 0.475576D-01 0.158635D+00 x 0.790325D-02 0.200881D-01 0.670066D-01 y 0.131509D-01 0.334263D-01 0.111498D+00 z 0.107088D-01 0.272191D-01 0.907933D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.541198D+02 0.801973D+01 0.892315D+01 aniso 0.803548D+01 0.119074D+01 0.132487D+01 xx 0.551505D+02 0.817246D+01 0.909309D+01 yx 0.343330D+01 0.508763D+00 0.566075D+00 yy 0.522897D+02 0.774853D+01 0.862140D+01 zx 0.261831D+01 0.387993D+00 0.431700D+00 zy 0.595364D+00 0.882238D-01 0.981623D-01 zz 0.549192D+02 0.813819D+01 0.905496D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02759090 0.03445767 0.01006899 6 -1.20948044 -2.04823105 1.65097548 6 0.78636012 -3.32164244 3.39726424 6 0.24051930 -2.97780176 6.22173508 6 -2.59810551 -3.99743794 0.00803587 1 1.68189114 -3.89628921 7.39274636 1 0.19714891 -0.96981855 6.73619120 1 -1.59727948 -3.79011549 6.73282335 1 0.89372253 -5.35039054 2.97315630 1 2.67081416 -2.56054502 2.97682067 1 0.91315958 1.46735847 1.17544638 1 1.39270684 -0.75686441 -1.27896286 1 -1.45748470 0.99474378 -1.14292266 1 -2.63057321 -1.14295652 2.86920966 1 -4.07190344 -3.10557241 -1.14462673 1 -1.28081120 -4.94987174 -1.28139136 1 -3.50032533 -5.45611593 1.17191394 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.187106D-01 0.475576D-01 0.158635D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.187106D-01 0.475576D-01 0.158635D+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 0.541198D+02 0.801973D+01 0.892315D+01 aniso 0.803548D+01 0.119074D+01 0.132487D+01 xx 0.519919D+02 0.770440D+01 0.857230D+01 yx 0.995517D+00 0.147520D+00 0.164139D+00 yy 0.529225D+02 0.784231D+01 0.872574D+01 zx 0.292132D+01 0.432895D+00 0.481661D+00 zy -0.186776D+01 -0.276773D+00 -0.307951D+00 zz 0.574450D+02 0.851247D+01 0.947140D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\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 120º\\0,1\C,-0.0141360105,0.0190070804,-0.0035 993258\C,0.006278087,-0.0084298541,1.5321867982\C,1.4601560823,-0.0204 815266,2.0885993458\C,1.801059683,1.209367089,2.9381649266\C,-0.817640 7536,-1.1881504792,2.0699598614\H,2.8307697338,1.1675572553,3.31226999 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THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 8 minutes 48.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 4 05:07:45 2020.