Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611651/Gau-20629.inp" -scrdir="/scratch/webmo-13362/611651/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20630. 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 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C6H13(+1) primary cation C1 --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 8 B11 7 A10 2 D9 0 H 8 B12 7 A11 2 D10 0 H 7 B13 2 A12 1 D11 0 H 7 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53781 B2 1.53954 B3 1.11436 B4 1.11439 B5 1.11408 B6 1.54184 B7 1.53556 B8 1.5473 B9 1.09106 B10 1.0911 B11 1.11421 B12 1.1151 B13 1.11611 B14 1.11566 B15 1.11826 B16 1.11337 B17 1.11394 B18 1.11426 A1 109.75963 A2 111.39619 A3 111.30733 A4 111.13718 A5 112.36079 A6 114.01223 A7 110.65994 A8 120.17537 A9 120.36536 A10 110.96825 A11 110.18708 A12 108.70371 A13 109.4777 A14 108.28423 A15 111.89094 A16 111.14151 A17 111.12927 D1 -177.60006 D2 -58.02142 D3 62.12594 D4 122.88757 D5 62.97952 D6 173.13336 D7 79.4616 D8 -96.26989 D9 -66.59842 D10 52.67082 D11 -176.33619 D12 -59.87844 D13 -117.41916 D14 173.26862 D15 -65.8152 D16 54.18639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 estimate D2E/DX2 ! ! R2 R(1,17) 1.1134 estimate D2E/DX2 ! ! R3 R(1,18) 1.1139 estimate D2E/DX2 ! ! R4 R(1,19) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5395 estimate D2E/DX2 ! ! R6 R(2,7) 1.5418 estimate D2E/DX2 ! ! R7 R(2,16) 1.1183 estimate D2E/DX2 ! ! R8 R(3,4) 1.1144 estimate D2E/DX2 ! ! R9 R(3,5) 1.1144 estimate D2E/DX2 ! ! R10 R(3,6) 1.1141 estimate D2E/DX2 ! ! R11 R(7,8) 1.5356 estimate D2E/DX2 ! ! R12 R(7,14) 1.1161 estimate D2E/DX2 ! ! R13 R(7,15) 1.1157 estimate D2E/DX2 ! ! R14 R(8,9) 1.5473 estimate D2E/DX2 ! ! R15 R(8,12) 1.1142 estimate D2E/DX2 ! ! R16 R(8,13) 1.1151 estimate D2E/DX2 ! ! R17 R(9,10) 1.0911 estimate D2E/DX2 ! ! R18 R(9,11) 1.0911 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.8909 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.1415 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.1293 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.0698 estimate D2E/DX2 ! ! A5 A(17,1,19) 106.6363 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.7583 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.7596 estimate D2E/DX2 ! ! A8 A(1,2,7) 112.3608 estimate D2E/DX2 ! ! A9 A(1,2,16) 108.2842 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.1195 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.7844 estimate D2E/DX2 ! ! A12 A(7,2,16) 108.3985 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3962 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.3073 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.1372 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.1946 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.8338 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.7812 estimate D2E/DX2 ! ! A19 A(2,7,8) 114.0122 estimate D2E/DX2 ! ! A20 A(2,7,14) 108.7037 estimate D2E/DX2 ! ! A21 A(2,7,15) 109.4777 estimate D2E/DX2 ! ! A22 A(8,7,14) 108.1216 estimate D2E/DX2 ! ! A23 A(8,7,15) 109.3632 estimate D2E/DX2 ! ! A24 A(14,7,15) 106.9138 estimate D2E/DX2 ! ! A25 A(7,8,9) 110.6599 estimate D2E/DX2 ! ! A26 A(7,8,12) 110.9682 estimate D2E/DX2 ! ! A27 A(7,8,13) 110.1871 estimate D2E/DX2 ! ! A28 A(9,8,12) 108.3092 estimate D2E/DX2 ! ! A29 A(9,8,13) 108.8734 estimate D2E/DX2 ! ! A30 A(12,8,13) 107.7584 estimate D2E/DX2 ! ! A31 A(8,9,10) 120.1754 estimate D2E/DX2 ! ! A32 A(8,9,11) 120.3654 estimate D2E/DX2 ! ! A33 A(10,9,11) 119.3232 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 173.2686 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -63.8438 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 55.8495 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -65.8152 estimate D2E/DX2 ! ! D5 D(18,1,2,7) 57.0724 estimate D2E/DX2 ! ! D6 D(18,1,2,16) 176.7656 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 54.1864 estimate D2E/DX2 ! ! D8 D(19,1,2,7) 177.074 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -63.2328 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -177.6001 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -58.0214 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 62.1259 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 58.1983 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 177.777 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -62.0757 estimate D2E/DX2 ! ! D16 D(16,2,3,4) -59.8693 estimate D2E/DX2 ! ! D17 D(16,2,3,5) 59.7093 estimate D2E/DX2 ! ! D18 D(16,2,3,6) 179.8567 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 62.9795 estimate D2E/DX2 ! ! D20 D(1,2,7,14) -176.3362 estimate D2E/DX2 ! ! D21 D(1,2,7,15) -59.8784 estimate D2E/DX2 ! ! D22 D(3,2,7,8) -174.3356 estimate D2E/DX2 ! ! D23 D(3,2,7,14) -53.6513 estimate D2E/DX2 ! ! D24 D(3,2,7,15) 62.8065 estimate D2E/DX2 ! ! D25 D(16,2,7,8) -56.6472 estimate D2E/DX2 ! ! D26 D(16,2,7,14) 64.0371 estimate D2E/DX2 ! ! D27 D(16,2,7,15) -179.5052 estimate D2E/DX2 ! ! D28 D(2,7,8,9) 173.1334 estimate D2E/DX2 ! ! D29 D(2,7,8,12) -66.5984 estimate D2E/DX2 ! ! D30 D(2,7,8,13) 52.6708 estimate D2E/DX2 ! ! D31 D(14,7,8,9) 52.1246 estimate D2E/DX2 ! ! D32 D(14,7,8,12) 172.3928 estimate D2E/DX2 ! ! D33 D(14,7,8,13) -68.3379 estimate D2E/DX2 ! ! D34 D(15,7,8,9) -63.9462 estimate D2E/DX2 ! ! D35 D(15,7,8,12) 56.322 estimate D2E/DX2 ! ! D36 D(15,7,8,13) 175.5912 estimate D2E/DX2 ! ! D37 D(7,8,9,10) 79.4616 estimate D2E/DX2 ! ! D38 D(7,8,9,11) -96.2699 estimate D2E/DX2 ! ! D39 D(12,8,9,10) -42.3825 estimate D2E/DX2 ! ! D40 D(12,8,9,11) 141.886 estimate D2E/DX2 ! ! D41 D(13,8,9,10) -159.2958 estimate D2E/DX2 ! ! D42 D(13,8,9,11) 24.9727 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= 103 maximum allowed number of steps= 114. 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 1.537815 3 6 0 1.448893 0.000000 2.058295 4 1 0 1.481026 -0.043447 3.171346 5 1 0 2.015875 -0.880664 1.677727 6 1 0 1.991220 0.918560 1.736899 7 6 0 -0.774254 1.197385 2.124388 8 6 0 -2.268982 1.207732 1.772783 9 6 0 -3.001448 2.337172 2.535662 10 1 0 -2.943458 3.366773 2.179338 11 1 0 -3.521635 2.123840 3.470748 12 1 0 -2.420567 1.367635 0.680575 13 1 0 -2.734214 0.230526 2.041245 14 1 0 -0.679316 1.174975 3.236226 15 1 0 -0.306124 2.148914 1.777765 16 1 0 -0.488954 -0.942517 1.888647 17 1 0 -1.025969 -0.121093 -0.415110 18 1 0 0.425642 0.947770 -0.401767 19 1 0 0.608176 -0.842834 -0.401662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537815 0.000000 3 C 2.517115 1.539542 0.000000 4 H 3.500394 2.205391 1.114362 0.000000 5 H 2.766602 2.204290 1.114392 1.793848 0.000000 6 H 2.797414 2.201895 1.114076 1.800943 1.800365 7 C 2.558559 1.541839 2.525961 2.778862 3.507508 8 C 3.122443 2.581105 3.919531 4.193326 4.767644 9 C 4.571722 3.932780 5.049335 5.115077 6.021963 10 H 4.974799 4.517816 5.535572 5.673600 6.548840 11 H 5.381329 4.544099 5.586757 5.460164 6.550265 12 H 2.862299 2.909370 4.329117 4.839165 5.072591 13 H 3.419905 2.789715 4.189489 4.372693 4.891854 14 H 3.509302 2.174084 2.701363 2.481097 3.730767 15 H 2.805707 2.183831 2.788657 3.153160 3.818379 16 H 2.166656 1.118256 2.161566 2.516836 2.514454 17 H 1.113370 2.209342 3.501048 4.376496 3.769579 18 H 1.113937 2.200322 2.827935 3.855318 3.193165 19 H 1.114262 2.200413 2.732867 3.763944 2.511356 6 7 8 9 10 6 H 0.000000 7 C 2.806375 0.000000 8 C 4.270155 1.535560 0.000000 9 C 5.251401 2.535478 1.547296 0.000000 10 H 5.526350 3.068340 2.298187 1.091058 0.000000 11 H 5.903431 3.196733 2.300322 1.091096 1.883324 12 H 4.558657 2.196344 1.114210 2.172273 2.552696 13 H 4.784950 2.187047 1.115099 2.180326 3.146252 14 H 3.073353 1.116109 2.160967 2.689570 3.323752 15 H 2.606382 1.115662 2.176846 2.806175 2.932571 16 H 3.104496 2.171670 2.793831 4.181819 4.967803 17 H 3.849084 2.872420 2.845651 4.318870 4.751120 18 H 2.650618 2.807761 3.472354 4.722697 4.885132 19 H 3.096572 3.529099 4.148622 5.636461 6.082471 11 12 13 14 15 11 H 0.000000 12 H 3.093422 0.000000 13 H 2.499630 1.800782 0.000000 14 H 3.005681 3.098455 2.557845 0.000000 15 H 3.634051 2.507009 3.105682 1.793025 0.000000 16 H 4.593772 3.244590 2.537816 2.517138 3.098816 17 H 5.134975 2.315544 3.012543 3.890015 3.237254 18 H 5.653362 3.073867 4.058009 3.808878 2.593952 19 H 6.391561 3.902652 4.276852 4.354701 3.812663 16 17 18 19 16 H 0.000000 17 H 2.504080 0.000000 18 H 3.107356 1.802727 0.000000 19 H 2.541484 1.786483 1.799884 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.388329 1.369589 0.174764 2 6 0 1.003916 -0.026587 -0.342724 3 6 0 2.089548 -1.044711 0.050997 4 1 0 1.859270 -2.059341 -0.348126 5 1 0 3.085937 -0.750462 -0.352112 6 1 0 2.181122 -1.126341 1.158299 7 6 0 -0.370918 -0.488163 0.180772 8 6 0 -1.542223 0.391993 -0.278917 9 6 0 -2.893236 -0.232869 0.143503 10 1 0 -3.252982 -0.120867 1.167439 11 1 0 -3.460385 -0.846655 -0.557995 12 1 0 -1.473654 1.411226 0.165971 13 1 0 -1.527540 0.503455 -1.388333 14 1 0 -0.558359 -1.529217 -0.175277 15 1 0 -0.351225 -0.525025 1.295651 16 1 0 0.961343 0.012634 -1.459481 17 1 0 0.689732 2.155102 -0.192013 18 1 0 1.387971 1.399483 1.288300 19 1 0 2.406277 1.660508 -0.172694 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6148721 1.7594574 1.5079185 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.2290954325 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.72D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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) = -236.115527690 A.U. after 17 cycles NFock= 17 Conv=0.90D-08 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.53863 -10.42865 -10.39393 -10.35810 -10.31894 Alpha occ. eigenvalues -- -10.31820 -1.02525 -0.95628 -0.88223 -0.82048 Alpha occ. eigenvalues -- -0.80139 -0.72418 -0.71174 -0.65187 -0.63774 Alpha occ. eigenvalues -- -0.60744 -0.58476 -0.56637 -0.53939 -0.52134 Alpha occ. eigenvalues -- -0.51002 -0.48943 -0.47461 -0.47295 Alpha virt. eigenvalues -- -0.37597 -0.10733 -0.07884 -0.07614 -0.04573 Alpha virt. eigenvalues -- -0.02957 -0.02378 0.00113 0.00695 0.01576 Alpha virt. eigenvalues -- 0.02073 0.03533 0.03931 0.04717 0.06971 Alpha virt. eigenvalues -- 0.07900 0.09276 0.10098 0.11661 0.29276 Alpha virt. eigenvalues -- 0.31544 0.32028 0.32493 0.35202 0.38028 Alpha virt. eigenvalues -- 0.38461 0.39915 0.44652 0.47431 0.49155 Alpha virt. eigenvalues -- 0.52371 0.57141 0.57502 0.58480 0.61601 Alpha virt. eigenvalues -- 0.63779 0.65623 0.68348 0.68638 0.70236 Alpha virt. eigenvalues -- 0.72124 0.74352 0.74865 0.75589 0.77680 Alpha virt. eigenvalues -- 0.78514 0.79279 0.81469 0.83013 0.85734 Alpha virt. eigenvalues -- 0.92075 1.04201 1.14407 1.21770 1.29371 Alpha virt. eigenvalues -- 1.33022 1.33523 1.35984 1.41540 1.50477 Alpha virt. eigenvalues -- 1.54554 1.59251 1.63013 1.65114 1.68169 Alpha virt. eigenvalues -- 1.71713 1.76195 1.78841 1.82151 1.85150 Alpha virt. eigenvalues -- 1.87608 1.90050 1.94981 1.99973 2.07054 Alpha virt. eigenvalues -- 2.07831 2.09573 2.12187 2.16814 2.25371 Alpha virt. eigenvalues -- 2.31721 2.33750 2.35087 2.48233 2.58315 Alpha virt. eigenvalues -- 2.60285 3.81416 3.98249 4.08809 4.13872 Alpha virt. eigenvalues -- 4.23628 4.41306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133463 0.370531 -0.056087 0.004736 -0.003987 -0.004608 2 C 0.370531 4.899076 0.369825 -0.030571 -0.024098 -0.034307 3 C -0.056087 0.369825 5.109236 0.368586 0.372748 0.373301 4 H 0.004736 -0.030571 0.368586 0.543989 -0.024615 -0.027648 5 H -0.003987 -0.024098 0.372748 -0.024615 0.503461 -0.025085 6 H -0.004608 -0.034307 0.373301 -0.027648 -0.025085 0.541636 7 C -0.054356 0.338438 -0.043609 -0.004587 0.004072 -0.006589 8 C -0.003626 -0.026203 0.003794 -0.000007 -0.000113 0.000037 9 C 0.000245 0.002301 0.000030 -0.000005 -0.000001 0.000002 10 H 0.000004 -0.000044 0.000002 0.000000 -0.000000 -0.000000 11 H -0.000001 -0.000066 0.000001 0.000000 -0.000000 0.000000 12 H 0.005109 -0.004735 0.000116 -0.000005 -0.000002 0.000004 13 H -0.000465 -0.002276 0.000098 -0.000002 -0.000005 0.000007 14 H 0.004777 -0.030998 -0.002245 0.004536 -0.000048 -0.000298 15 H -0.005051 -0.029141 -0.002174 -0.000224 -0.000075 0.004327 16 H -0.042161 0.383244 -0.038836 -0.003021 -0.003164 0.004761 17 H 0.362845 -0.030584 0.004548 -0.000167 0.000030 -0.000027 18 H 0.373024 -0.035656 -0.003990 -0.000046 -0.000176 0.003906 19 H 0.375774 -0.026195 -0.003021 0.000040 0.002869 -0.000202 7 8 9 10 11 12 1 C -0.054356 -0.003626 0.000245 0.000004 -0.000001 0.005109 2 C 0.338438 -0.026203 0.002301 -0.000044 -0.000066 -0.004735 3 C -0.043609 0.003794 0.000030 0.000002 0.000001 0.000116 4 H -0.004587 -0.000007 -0.000005 0.000000 0.000000 -0.000005 5 H 0.004072 -0.000113 -0.000001 -0.000000 -0.000000 -0.000002 6 H -0.006589 0.000037 0.000002 -0.000000 0.000000 0.000004 7 C 5.176033 0.268669 -0.016120 0.000450 0.000980 -0.024087 8 C 0.268669 5.149131 0.356082 -0.025312 -0.023792 0.361370 9 C -0.016120 0.356082 5.082301 0.347747 0.349034 -0.030242 10 H 0.000450 -0.025312 0.347747 0.403159 -0.021592 -0.003000 11 H 0.000980 -0.023792 0.349034 -0.021592 0.399033 0.002389 12 H -0.024087 0.361370 -0.030242 -0.003000 0.002389 0.466808 13 H -0.030687 0.370912 -0.032258 0.002613 -0.003581 -0.027124 14 H 0.372894 -0.044602 -0.005453 -0.000065 0.000721 0.004187 15 H 0.365742 -0.040152 -0.003801 0.001248 -0.000021 -0.004733 16 H -0.049409 -0.005836 -0.000005 0.000000 0.000008 -0.000038 17 H -0.006066 0.002506 0.000060 0.000006 -0.000001 0.003304 18 H -0.005874 -0.000699 -0.000026 -0.000000 0.000000 0.000417 19 H 0.004683 0.000047 -0.000003 -0.000000 0.000000 -0.000196 13 14 15 16 17 18 1 C -0.000465 0.004777 -0.005051 -0.042161 0.362845 0.373024 2 C -0.002276 -0.030998 -0.029141 0.383244 -0.030584 -0.035656 3 C 0.000098 -0.002245 -0.002174 -0.038836 0.004548 -0.003990 4 H -0.000002 0.004536 -0.000224 -0.003021 -0.000167 -0.000046 5 H -0.000005 -0.000048 -0.000075 -0.003164 0.000030 -0.000176 6 H 0.000007 -0.000298 0.004327 0.004761 -0.000027 0.003906 7 C -0.030687 0.372894 0.365742 -0.049409 -0.006066 -0.005874 8 C 0.370912 -0.044602 -0.040152 -0.005836 0.002506 -0.000699 9 C -0.032258 -0.005453 -0.003801 -0.000005 0.000060 -0.000026 10 H 0.002613 -0.000065 0.001248 0.000000 0.000006 -0.000000 11 H -0.003581 0.000721 -0.000021 0.000008 -0.000001 0.000000 12 H -0.027124 0.004187 -0.004733 -0.000038 0.003304 0.000417 13 H 0.479169 -0.003480 0.004326 0.005126 0.000489 0.000089 14 H -0.003480 0.542967 -0.030310 -0.002737 -0.000122 0.000023 15 H 0.004326 -0.030310 0.535806 0.005105 -0.000067 0.005289 16 H 0.005126 -0.002737 0.005105 0.582657 -0.003405 0.004855 17 H 0.000489 -0.000122 -0.000067 -0.003405 0.568596 -0.030003 18 H 0.000089 0.000023 0.005289 0.004855 -0.030003 0.546903 19 H -0.000034 -0.000127 -0.000055 -0.002681 -0.024057 -0.024471 19 1 C 0.375774 2 C -0.026195 3 C -0.003021 4 H 0.000040 5 H 0.002869 6 H -0.000202 7 C 0.004683 8 C 0.000047 9 C -0.000003 10 H -0.000000 11 H 0.000000 12 H -0.000196 13 H -0.000034 14 H -0.000127 15 H -0.000055 16 H -0.002681 17 H -0.024057 18 H -0.024471 19 H 0.499547 Mulliken charges: 1 1 C -0.460166 2 C -0.088543 3 C -0.452324 4 H 0.169013 5 H 0.198189 6 H 0.170781 7 C -0.290577 8 C -0.342206 9 C -0.049889 10 H 0.294785 11 H 0.296888 12 H 0.250458 13 H 0.237082 14 H 0.190380 15 H 0.193958 16 H 0.165538 17 H 0.152116 18 H 0.166436 19 H 0.198081 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056466 2 C 0.076995 3 C 0.085660 7 C 0.093761 8 C 0.145334 9 C 0.541783 Electronic spatial extent (au): = 832.7578 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7177 Y= -0.6040 Z= 0.2070 Tot= 7.7441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2104 YY= -35.0613 ZZ= -35.3083 XY= 2.1653 XZ= -1.5115 YZ= 0.1319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9829 YY= -9.8680 ZZ= -10.1149 XY= 2.1653 XZ= -1.5115 YZ= 0.1319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.6040 YYY= -0.5983 ZZZ= 1.4863 XYY= -4.0571 XXY= -8.6913 XXZ= 2.6794 XZZ= -7.4170 YZZ= -0.3568 YYZ= -1.0536 XYZ= -1.0928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.6098 YYYY= -224.7158 ZZZZ= -81.8455 XXXY= 33.5442 XXXZ= -20.0912 YYYX= 1.9709 YYYZ= 2.3083 ZZZX= -2.3304 ZZZY= -1.1300 XXYY= -153.1435 XXZZ= -125.4986 YYZZ= -54.1487 XXYZ= 3.8738 YYXZ= 0.2630 ZZXY= 1.1709 N-N= 2.422290954325D+02 E-N=-1.019844228001D+03 KE= 2.333362773725D+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 -0.004131573 0.001749343 -0.008199453 2 6 -0.003828239 -0.025753679 -0.014669785 3 6 0.010312091 0.008631775 0.014230106 4 1 0.000398035 0.000672089 -0.011374008 5 1 -0.009561704 0.008699420 0.001795599 6 1 -0.004724325 -0.009545384 0.002884660 7 6 0.033216213 0.026527967 0.028345630 8 6 -0.069727997 0.017496283 0.006412298 9 6 0.037203172 -0.046459011 -0.030688512 10 1 -0.000651706 0.000724565 0.001648451 11 1 -0.000355098 0.002259086 0.000265068 12 1 0.006160660 0.002996928 0.008412746 13 1 0.006605218 0.010862450 0.000741914 14 1 0.001128196 0.000239400 -0.011962452 15 1 -0.004738620 -0.009809476 0.003847810 16 1 0.003872917 0.010569153 -0.002753508 17 1 0.009126439 0.000603920 0.002055683 18 1 -0.003333813 -0.009366898 0.003590675 19 1 -0.006969865 0.008902069 0.005417078 ------------------------------------------------------------------- Cartesian Forces: Max 0.069727997 RMS 0.016301860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063056000 RMS 0.008596746 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00243 0.00244 0.00266 Eigenvalues --- 0.00296 0.03339 0.03510 0.04176 0.04564 Eigenvalues --- 0.04749 0.04872 0.05279 0.05337 0.05382 Eigenvalues --- 0.05396 0.05431 0.08493 0.09000 0.12333 Eigenvalues --- 0.12559 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16409 Eigenvalues --- 0.16890 0.21934 0.21954 0.27882 0.28357 Eigenvalues --- 0.28560 0.28713 0.28916 0.31741 0.31962 Eigenvalues --- 0.32008 0.32066 0.32139 0.32143 0.32153 Eigenvalues --- 0.32158 0.32172 0.32187 0.32246 0.34686 Eigenvalues --- 0.34691 RFO step: Lambda=-2.43103359D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05733251 RMS(Int)= 0.00127530 Iteration 2 RMS(Cart)= 0.00222887 RMS(Int)= 0.00032341 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00032341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90605 -0.00286 0.00000 -0.00919 -0.00919 2.89686 R2 2.10396 -0.00924 0.00000 -0.02665 -0.02665 2.07731 R3 2.10504 -0.01054 0.00000 -0.03044 -0.03044 2.07460 R4 2.10565 -0.01249 0.00000 -0.03612 -0.03612 2.06953 R5 2.90931 -0.00082 0.00000 -0.00264 -0.00264 2.90667 R6 2.91365 0.00199 0.00000 0.00646 0.00646 2.92012 R7 2.11320 -0.01147 0.00000 -0.03355 -0.03355 2.07965 R8 2.10584 -0.01138 0.00000 -0.03290 -0.03290 2.07293 R9 2.10590 -0.01235 0.00000 -0.03573 -0.03573 2.07016 R10 2.10530 -0.01100 0.00000 -0.03180 -0.03180 2.07350 R11 2.90179 0.02315 0.00000 0.07386 0.07386 2.97565 R12 2.10914 -0.01183 0.00000 -0.03438 -0.03438 2.07476 R13 2.10830 -0.01155 0.00000 -0.03354 -0.03354 2.07476 R14 2.92397 -0.06306 0.00000 -0.20801 -0.20801 2.71595 R15 2.10555 -0.00866 0.00000 -0.02502 -0.02502 2.08053 R16 2.10723 -0.01210 0.00000 -0.03506 -0.03506 2.07217 R17 2.06180 0.00011 0.00000 0.00030 0.00030 2.06210 R18 2.06187 -0.00004 0.00000 -0.00012 -0.00012 2.06175 A1 1.95287 0.00253 0.00000 0.01551 0.01549 1.96836 A2 1.93979 0.00032 0.00000 0.00271 0.00264 1.94243 A3 1.93957 -0.00213 0.00000 -0.01432 -0.01430 1.92527 A4 1.88617 -0.00066 0.00000 0.00152 0.00142 1.88759 A5 1.86115 -0.00051 0.00000 -0.00460 -0.00453 1.85662 A6 1.88074 0.00038 0.00000 -0.00130 -0.00133 1.87941 A7 1.91567 0.00710 0.00000 0.03801 0.03769 1.95336 A8 1.96107 0.00051 0.00000 -0.00097 -0.00041 1.96066 A9 1.88992 -0.00198 0.00000 0.00382 0.00334 1.89326 A10 1.92195 -0.00836 0.00000 -0.04946 -0.04936 1.87258 A11 1.88119 0.00109 0.00000 0.01217 0.01148 1.89267 A12 1.89191 0.00171 0.00000 -0.00259 -0.00261 1.88930 A13 1.94423 0.00224 0.00000 0.01523 0.01516 1.95939 A14 1.94268 -0.00679 0.00000 -0.04092 -0.04090 1.90178 A15 1.93971 0.00164 0.00000 0.00993 0.00977 1.94948 A16 1.87090 0.00209 0.00000 0.00944 0.00955 1.88045 A17 1.88205 -0.00075 0.00000 0.00355 0.00332 1.88538 A18 1.88114 0.00173 0.00000 0.00365 0.00358 1.88472 A19 1.98989 -0.01590 0.00000 -0.06867 -0.06861 1.92128 A20 1.89724 0.00360 0.00000 0.01273 0.01330 1.91054 A21 1.91075 0.00480 0.00000 0.01223 0.01188 1.92263 A22 1.88708 0.00655 0.00000 0.03524 0.03522 1.92229 A23 1.90875 0.00438 0.00000 0.01188 0.01135 1.92010 A24 1.86600 -0.00272 0.00000 0.00081 0.00030 1.86629 A25 1.93138 -0.01288 0.00000 -0.06353 -0.06424 1.86714 A26 1.93676 -0.00031 0.00000 -0.02070 -0.02137 1.91539 A27 1.92313 0.00303 0.00000 0.01249 0.01282 1.93595 A28 1.89035 0.00467 0.00000 0.01061 0.00872 1.89907 A29 1.90020 0.00434 0.00000 0.02124 0.02108 1.92127 A30 1.88074 0.00165 0.00000 0.04340 0.04314 1.92388 A31 2.09746 0.00097 0.00000 0.00500 0.00498 2.10244 A32 2.10077 0.00187 0.00000 0.00990 0.00988 2.11065 A33 2.08258 -0.00285 0.00000 -0.01569 -0.01571 2.06688 D1 3.02411 0.00279 0.00000 0.02460 0.02460 3.04870 D2 -1.11428 -0.00247 0.00000 -0.01216 -0.01222 -1.12650 D3 0.97476 -0.00135 0.00000 -0.01344 -0.01351 0.96125 D4 -1.14869 0.00392 0.00000 0.03918 0.03924 -1.10945 D5 0.99610 -0.00134 0.00000 0.00242 0.00242 0.99852 D6 3.08514 -0.00021 0.00000 0.00114 0.00114 3.08628 D7 0.94573 0.00319 0.00000 0.02976 0.02982 0.97555 D8 3.09052 -0.00207 0.00000 -0.00700 -0.00699 3.08353 D9 -1.10362 -0.00095 0.00000 -0.00828 -0.00828 -1.11190 D10 -3.09971 -0.00018 0.00000 -0.00840 -0.00863 -3.10834 D11 -1.01266 -0.00060 0.00000 -0.01372 -0.01409 -1.02676 D12 1.08430 -0.00187 0.00000 -0.02995 -0.03031 1.05399 D13 1.01575 0.00001 0.00000 0.00050 0.00075 1.01650 D14 3.10279 -0.00041 0.00000 -0.00482 -0.00471 3.09808 D15 -1.08343 -0.00168 0.00000 -0.02105 -0.02093 -1.10436 D16 -1.04492 0.00199 0.00000 0.02412 0.02438 -1.02054 D17 1.04212 0.00157 0.00000 0.01879 0.01891 1.06104 D18 3.13909 0.00031 0.00000 0.00257 0.00269 -3.14140 D19 1.09920 -0.00247 0.00000 -0.02078 -0.02090 1.07830 D20 -3.07765 -0.00197 0.00000 -0.01180 -0.01190 -3.08955 D21 -1.04508 -0.00054 0.00000 0.00311 0.00294 -1.04213 D22 -3.04273 0.00098 0.00000 -0.00830 -0.00829 -3.05102 D23 -0.93639 0.00147 0.00000 0.00068 0.00071 -0.93568 D24 1.09618 0.00290 0.00000 0.01559 0.01556 1.11174 D25 -0.98868 -0.00145 0.00000 -0.02322 -0.02308 -1.01176 D26 1.11766 -0.00096 0.00000 -0.01424 -0.01408 1.10358 D27 -3.13296 0.00047 0.00000 0.00067 0.00076 -3.13219 D28 3.02175 0.00102 0.00000 0.02514 0.02445 3.04620 D29 -1.16236 -0.00185 0.00000 -0.01735 -0.01708 -1.17945 D30 0.91928 0.00196 0.00000 0.03161 0.03130 0.95058 D31 0.90975 0.00207 0.00000 0.02829 0.02816 0.93791 D32 3.00882 -0.00080 0.00000 -0.01420 -0.01338 2.99544 D33 -1.19272 0.00302 0.00000 0.03476 0.03500 -1.15772 D34 -1.11607 -0.00065 0.00000 0.00153 0.00102 -1.11505 D35 0.98300 -0.00352 0.00000 -0.04096 -0.04051 0.94249 D36 3.06465 0.00029 0.00000 0.00800 0.00787 3.07251 D37 1.38687 -0.00152 0.00000 -0.02484 -0.02472 1.36215 D38 -1.68023 -0.00118 0.00000 -0.01183 -0.01171 -1.69194 D39 -0.73971 0.00386 0.00000 0.03351 0.03368 -0.70604 D40 2.47638 0.00420 0.00000 0.04652 0.04669 2.52306 D41 -2.78024 -0.00305 0.00000 -0.03552 -0.03581 -2.81604 D42 0.43586 -0.00270 0.00000 -0.02250 -0.02280 0.41306 Item Value Threshold Converged? Maximum Force 0.063056 0.000450 NO RMS Force 0.008597 0.000300 NO Maximum Displacement 0.221926 0.001800 NO RMS Displacement 0.059278 0.001200 NO Predicted change in Energy=-1.337171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053503 0.024048 0.009182 2 6 0 -0.014045 0.007683 1.541539 3 6 0 1.426963 0.028846 2.079067 4 1 0 1.462646 -0.016472 3.174500 5 1 0 1.964459 -0.843353 1.691187 6 1 0 1.966212 0.929168 1.758767 7 6 0 -0.753098 1.215126 2.160983 8 6 0 -2.275033 1.182068 1.758321 9 6 0 -2.920682 2.251090 2.469608 10 1 0 -2.826020 3.281841 2.124151 11 1 0 -3.446055 2.063834 3.407303 12 1 0 -2.377681 1.362277 0.677063 13 1 0 -2.730535 0.221638 2.027580 14 1 0 -0.650448 1.185615 3.253690 15 1 0 -0.295043 2.153593 1.822044 16 1 0 -0.503304 -0.913224 1.893190 17 1 0 -1.071337 -0.084698 -0.391537 18 1 0 0.374081 0.952742 -0.390726 19 1 0 0.528331 -0.811096 -0.394991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532952 0.000000 3 C 2.544844 1.538145 0.000000 4 H 3.509926 2.201763 1.096950 0.000000 5 H 2.766532 2.158966 1.095484 1.770809 0.000000 6 H 2.821266 2.194935 1.097251 1.775418 1.773810 7 C 2.557019 1.545260 2.483272 2.730123 3.441390 8 C 3.055437 2.556998 3.890703 4.172805 4.698950 9 C 4.385673 3.787180 4.898256 4.985206 5.834906 10 H 4.772123 4.355083 5.354613 5.511330 6.336669 11 H 5.217026 4.414467 5.445336 5.336404 6.377339 12 H 2.763824 2.858150 4.268369 4.783957 4.974679 13 H 3.358493 2.767911 4.162285 4.353721 4.826006 14 H 3.497486 2.173475 2.652073 2.432376 3.660036 15 H 2.807093 2.182332 2.746983 3.102868 3.755551 16 H 2.151810 1.100501 2.155917 2.512146 2.477003 17 H 1.099267 2.205263 3.515435 4.375196 3.758904 18 H 1.097829 2.185733 2.839371 3.851647 3.176417 19 H 1.095149 2.171340 2.762971 3.774339 2.532912 6 7 8 9 10 6 H 0.000000 7 C 2.763729 0.000000 8 C 4.248778 1.574647 0.000000 9 C 5.112193 2.422167 1.437220 0.000000 10 H 5.351081 2.927401 2.201469 1.091214 0.000000 11 H 5.770422 3.086363 2.206342 1.091034 1.874691 12 H 4.497452 2.205208 1.100969 2.073175 2.445362 13 H 4.757341 2.216996 1.096543 2.085718 3.063215 14 H 3.024478 1.097914 2.208034 2.627544 3.225389 15 H 2.572255 1.097914 2.206418 2.706072 2.787482 16 H 3.083989 2.159625 2.747263 4.023538 4.800721 17 H 3.857258 2.882044 2.770464 4.130634 4.554249 18 H 2.675025 2.801892 3.418888 4.552217 4.689345 19 H 3.120047 3.504374 4.058115 5.429420 5.860877 11 12 13 14 15 11 H 0.000000 12 H 3.014601 0.000000 13 H 2.410247 1.802625 0.000000 14 H 2.934328 3.107016 2.599877 0.000000 15 H 3.528453 2.504904 3.115496 1.764342 0.000000 16 H 4.451425 3.189068 2.503304 2.505541 3.074703 17 H 4.968568 2.223101 2.949392 3.883108 3.242302 18 H 5.500272 2.979947 4.002669 3.792843 2.605018 19 H 6.206319 3.783880 4.189940 4.323106 3.792435 16 17 18 19 16 H 0.000000 17 H 2.495816 0.000000 18 H 3.076997 1.779190 0.000000 19 H 2.512065 1.756872 1.770575 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.305666 1.395046 0.180788 2 6 0 0.983556 -0.008115 -0.345833 3 6 0 2.066664 -1.029341 0.041289 4 1 0 1.858723 -2.028414 -0.361093 5 1 0 3.028811 -0.699263 -0.365414 6 1 0 2.171116 -1.116813 1.130049 7 6 0 -0.363694 -0.541830 0.190724 8 6 0 -1.541669 0.388963 -0.284157 9 6 0 -2.765733 -0.234686 0.138136 10 1 0 -3.093951 -0.162350 1.176302 11 1 0 -3.344005 -0.856157 -0.547232 12 1 0 -1.457978 1.372675 0.203119 13 1 0 -1.534489 0.504131 -1.374612 14 1 0 -0.521783 -1.566168 -0.171429 15 1 0 -0.341744 -0.590232 1.287351 16 1 0 0.923808 0.036668 -1.443798 17 1 0 0.590237 2.154303 -0.165735 18 1 0 1.320908 1.415166 1.278326 19 1 0 2.291605 1.716223 -0.171518 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5165934 1.8654038 1.5787326 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.6642605647 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.47D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999967 -0.004330 -0.001276 -0.006766 Ang= -0.93 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) = -236.131905779 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840220 0.001945170 0.000232823 2 6 -0.003553100 -0.010567580 -0.009448658 3 6 0.002471651 0.004403053 0.004252426 4 1 -0.000652249 -0.000398380 -0.001333375 5 1 -0.000600140 -0.000237313 -0.000582520 6 1 -0.000398505 -0.001073104 -0.000514212 7 6 0.019855343 0.012934741 0.014798713 8 6 -0.043481959 0.003160747 -0.005387066 9 6 0.015721325 -0.010692318 -0.004482169 10 1 -0.001109664 0.000745605 0.002131448 11 1 -0.000067569 0.003127486 0.000638319 12 1 0.008418899 -0.000771727 0.000215124 13 1 0.006422448 -0.001095665 0.000283386 14 1 -0.001913717 -0.000888661 -0.002039361 15 1 -0.002412033 -0.001303724 -0.000939443 16 1 0.000758740 0.001939160 0.000729619 17 1 0.001229237 -0.000414849 0.000753732 18 1 0.000300858 -0.000801020 0.000133377 19 1 -0.000149344 -0.000011621 0.000557837 ------------------------------------------------------------------- Cartesian Forces: Max 0.043481959 RMS 0.007851682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015429647 RMS 0.003262156 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.64D-02 DEPred=-1.34D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5018D-01 Trust test= 1.22D+00 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00243 0.00249 0.00266 Eigenvalues --- 0.00296 0.03562 0.03696 0.04452 0.04638 Eigenvalues --- 0.04758 0.04958 0.05219 0.05255 0.05394 Eigenvalues --- 0.05507 0.05620 0.07490 0.07889 0.11859 Eigenvalues --- 0.12062 0.15355 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16189 Eigenvalues --- 0.16813 0.18752 0.22175 0.26204 0.28454 Eigenvalues --- 0.28569 0.28716 0.30067 0.31763 0.31961 Eigenvalues --- 0.32011 0.32069 0.32136 0.32147 0.32155 Eigenvalues --- 0.32168 0.32182 0.32239 0.34686 0.34690 Eigenvalues --- 0.35667 RFO step: Lambda=-5.40663653D-03 EMin= 2.29952135D-03 Quartic linear search produced a step of 0.31104. Iteration 1 RMS(Cart)= 0.04767719 RMS(Int)= 0.00233344 Iteration 2 RMS(Cart)= 0.00270485 RMS(Int)= 0.00149823 Iteration 3 RMS(Cart)= 0.00001509 RMS(Int)= 0.00149822 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00149822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89686 -0.00168 -0.00286 -0.00605 -0.00891 2.88795 R2 2.07731 -0.00137 -0.00829 -0.00152 -0.00981 2.06751 R3 2.07460 -0.00061 -0.00947 0.00208 -0.00739 2.06721 R4 2.06953 -0.00028 -0.01123 0.00424 -0.00700 2.06253 R5 2.90667 0.00144 -0.00082 0.00687 0.00605 2.91273 R6 2.92012 0.00548 0.00201 0.02369 0.02571 2.94582 R7 2.07965 -0.00173 -0.01044 -0.00198 -0.01241 2.06723 R8 2.07293 -0.00134 -0.01023 -0.00046 -0.01070 2.06224 R9 2.07016 0.00010 -0.01111 0.00569 -0.00543 2.06474 R10 2.07350 -0.00093 -0.00989 0.00101 -0.00888 2.06462 R11 2.97565 0.01543 0.02297 0.05672 0.07970 3.05535 R12 2.07476 -0.00218 -0.01069 -0.00366 -0.01435 2.06041 R13 2.07476 -0.00183 -0.01043 -0.00236 -0.01279 2.06196 R14 2.71595 -0.01245 -0.06470 -0.02400 -0.08870 2.62725 R15 2.08053 -0.00112 -0.00778 -0.00077 -0.00856 2.07197 R16 2.07217 -0.00164 -0.01091 -0.00136 -0.01226 2.05990 R17 2.06210 -0.00007 0.00009 -0.00029 -0.00020 2.06190 R18 2.06175 0.00004 -0.00004 0.00018 0.00015 2.06190 A1 1.96836 -0.00025 0.00482 -0.00527 -0.00049 1.96787 A2 1.94243 0.00041 0.00082 0.00424 0.00504 1.94746 A3 1.92527 -0.00084 -0.00445 -0.00513 -0.00958 1.91569 A4 1.88759 0.00038 0.00044 0.00568 0.00607 1.89366 A5 1.85662 0.00024 -0.00141 -0.00009 -0.00150 1.85512 A6 1.87941 0.00008 -0.00041 0.00077 0.00036 1.87976 A7 1.95336 0.00064 0.01172 -0.00587 0.00586 1.95922 A8 1.96066 0.00190 -0.00013 0.01516 0.01517 1.97583 A9 1.89326 -0.00021 0.00104 0.00848 0.00929 1.90255 A10 1.87258 -0.00296 -0.01535 -0.01630 -0.03164 1.84094 A11 1.89267 0.00067 0.00357 -0.00320 0.00000 1.89268 A12 1.88930 -0.00009 -0.00081 0.00125 0.00019 1.88949 A13 1.95939 -0.00052 0.00472 -0.00697 -0.00230 1.95709 A14 1.90178 -0.00123 -0.01272 -0.00189 -0.01463 1.88714 A15 1.94948 0.00007 0.00304 -0.00092 0.00206 1.95153 A16 1.88045 0.00070 0.00297 0.00199 0.00496 1.88541 A17 1.88538 0.00077 0.00103 0.00753 0.00849 1.89387 A18 1.88472 0.00029 0.00111 0.00064 0.00171 1.88643 A19 1.92128 -0.00379 -0.02134 -0.01470 -0.03611 1.88516 A20 1.91054 0.00149 0.00414 0.00981 0.01372 1.92426 A21 1.92263 0.00179 0.00370 0.01519 0.01830 1.94093 A22 1.92229 0.00046 0.01095 -0.01534 -0.00429 1.91800 A23 1.92010 -0.00010 0.00353 -0.01280 -0.00927 1.91083 A24 1.86629 0.00031 0.00009 0.01889 0.01851 1.88480 A25 1.86714 -0.01453 -0.01998 -0.08023 -0.09953 1.76761 A26 1.91539 -0.00238 -0.00665 -0.05800 -0.06273 1.85266 A27 1.93595 0.00023 0.00399 -0.03629 -0.02980 1.90615 A28 1.89907 0.00820 0.00271 0.07658 0.07160 1.97067 A29 1.92127 0.00787 0.00656 0.07300 0.07452 1.99579 A30 1.92388 0.00042 0.01342 0.02422 0.03082 1.95469 A31 2.10244 0.00129 0.00155 0.00802 0.00929 2.11173 A32 2.11065 0.00253 0.00307 0.01672 0.01951 2.13016 A33 2.06688 -0.00385 -0.00489 -0.02790 -0.03306 2.03381 D1 3.04870 0.00073 0.00765 -0.01239 -0.00473 3.04398 D2 -1.12650 -0.00129 -0.00380 -0.02690 -0.03075 -1.15726 D3 0.96125 -0.00036 -0.00420 -0.01035 -0.01455 0.94670 D4 -1.10945 0.00135 0.01220 -0.00567 0.00658 -1.10288 D5 0.99852 -0.00066 0.00075 -0.02018 -0.01945 0.97908 D6 3.08628 0.00026 0.00035 -0.00363 -0.00324 3.08303 D7 0.97555 0.00117 0.00928 -0.00534 0.00396 0.97951 D8 3.08353 -0.00085 -0.00218 -0.01985 -0.02207 3.06146 D9 -1.11190 0.00007 -0.00258 -0.00330 -0.00586 -1.11776 D10 -3.10834 0.00032 -0.00268 0.00597 0.00322 -3.10512 D11 -1.02676 0.00006 -0.00438 0.00287 -0.00161 -1.02837 D12 1.05399 -0.00034 -0.00943 0.00186 -0.00766 1.04633 D13 1.01650 -0.00042 0.00023 0.00197 0.00228 1.01878 D14 3.09808 -0.00069 -0.00147 -0.00113 -0.00255 3.09553 D15 -1.10436 -0.00109 -0.00651 -0.00213 -0.00859 -1.11295 D16 -1.02054 0.00090 0.00758 0.01079 0.01841 -1.00213 D17 1.06104 0.00063 0.00588 0.00769 0.01359 1.07463 D18 -3.14140 0.00023 0.00084 0.00669 0.00754 -3.13386 D19 1.07830 0.00002 -0.00650 0.01796 0.01143 1.08972 D20 -3.08955 -0.00086 -0.00370 -0.00410 -0.00796 -3.09751 D21 -1.04213 0.00146 0.00092 0.03365 0.03475 -1.00738 D22 -3.05102 -0.00001 -0.00258 0.00897 0.00630 -3.04472 D23 -0.93568 -0.00090 0.00022 -0.01309 -0.01309 -0.94877 D24 1.11174 0.00142 0.00484 0.02466 0.02962 1.14136 D25 -1.01176 -0.00083 -0.00718 -0.00273 -0.00987 -1.02164 D26 1.10358 -0.00171 -0.00438 -0.02479 -0.02926 1.07432 D27 -3.13219 0.00061 0.00024 0.01296 0.01345 -3.11874 D28 3.04620 0.00015 0.00761 -0.02131 -0.01460 3.03160 D29 -1.17945 0.00038 -0.00531 -0.00680 -0.01090 -1.19035 D30 0.95058 -0.00055 0.00973 -0.03954 -0.03047 0.92011 D31 0.93791 0.00045 0.00876 -0.01416 -0.00618 0.93172 D32 2.99544 0.00068 -0.00416 0.00035 -0.00249 2.99296 D33 -1.15772 -0.00025 0.01089 -0.03238 -0.02205 -1.17977 D34 -1.11505 -0.00015 0.00032 -0.02029 -0.02063 -1.13567 D35 0.94249 0.00008 -0.01260 -0.00578 -0.01693 0.92556 D36 3.07251 -0.00085 0.00245 -0.03852 -0.03650 3.03602 D37 1.36215 -0.00096 -0.00769 -0.00073 -0.00854 1.35361 D38 -1.69194 -0.00044 -0.00364 0.04343 0.03965 -1.65228 D39 -0.70604 0.00554 0.01047 0.07150 0.08585 -0.62019 D40 2.52306 0.00605 0.01452 0.11566 0.13403 2.65710 D41 -2.81604 -0.00499 -0.01114 -0.05146 -0.06632 -2.88236 D42 0.41306 -0.00447 -0.00709 -0.00730 -0.01814 0.39492 Item Value Threshold Converged? Maximum Force 0.015430 0.000450 NO RMS Force 0.003262 0.000300 NO Maximum Displacement 0.239357 0.001800 NO RMS Displacement 0.048079 0.001200 NO Predicted change in Energy=-4.883254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059726 0.019855 0.002768 2 6 0 -0.036828 0.011936 1.530813 3 6 0 1.397570 0.054240 2.093367 4 1 0 1.413015 0.011683 3.183717 5 1 0 1.937536 -0.816289 1.713345 6 1 0 1.932772 0.951461 1.773639 7 6 0 -0.767671 1.235438 2.162448 8 6 0 -2.323646 1.167037 1.728431 9 6 0 -2.859787 2.211474 2.473138 10 1 0 -2.727466 3.248957 2.162269 11 1 0 -3.319392 2.050108 3.449482 12 1 0 -2.347696 1.356361 0.648727 13 1 0 -2.723292 0.184491 1.979640 14 1 0 -0.683948 1.205306 3.249130 15 1 0 -0.334488 2.175442 1.816988 16 1 0 -0.522547 -0.900184 1.889701 17 1 0 -1.066482 -0.108143 -0.405965 18 1 0 0.363991 0.943934 -0.401211 19 1 0 0.533997 -0.812382 -0.379503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528237 0.000000 3 C 2.548626 1.541348 0.000000 4 H 3.505348 2.198667 1.091290 0.000000 5 H 2.759395 2.148810 1.092612 1.767103 0.000000 6 H 2.823813 2.195676 1.092552 1.772470 1.768784 7 C 2.577411 1.558862 2.467442 2.701103 3.424824 8 C 3.069084 2.569601 3.901147 4.173169 4.700157 9 C 4.329696 3.700681 4.787794 4.858069 5.723542 10 H 4.712471 4.256357 5.217939 5.354146 6.204031 11 H 5.160154 4.314008 5.298327 5.159601 6.234235 12 H 2.727328 2.815256 4.220132 4.730463 4.921080 13 H 3.321102 2.729160 4.124488 4.311461 4.774494 14 H 3.511953 2.189865 2.644515 2.413766 3.649336 15 H 2.830803 2.202556 2.752436 3.098962 3.758096 16 H 2.149695 1.093932 2.153893 2.500476 2.467823 17 H 1.094077 2.196751 3.513485 4.364410 3.743937 18 H 1.093918 2.182199 2.843019 3.849838 3.169507 19 H 1.091446 2.157463 2.758963 3.761422 2.519911 6 7 8 9 10 6 H 0.000000 7 C 2.743029 0.000000 8 C 4.262113 1.616820 0.000000 9 C 5.004553 2.329404 1.390283 0.000000 10 H 5.210311 2.809814 2.164642 1.091108 0.000000 11 H 5.621450 2.971771 2.175624 1.091111 1.855945 12 H 4.444297 2.191450 1.096441 2.078926 2.452949 13 H 4.723305 2.227636 1.090055 2.090654 3.069905 14 H 3.014753 1.090319 2.236650 2.519685 3.087676 15 H 2.576912 1.091145 2.231921 2.609399 2.645373 16 H 3.077442 2.166877 2.746519 3.935162 4.706520 17 H 3.856028 2.913973 2.786071 4.109234 4.541455 18 H 2.681623 2.817443 3.436356 4.501254 4.630515 19 H 3.115081 3.514174 4.065416 5.366473 5.795880 11 12 13 14 15 11 H 0.000000 12 H 3.044620 0.000000 13 H 2.448733 1.812645 0.000000 14 H 2.774779 3.090788 2.610094 0.000000 15 H 3.404467 2.467536 3.113956 1.764743 0.000000 16 H 4.354248 3.156450 2.455175 2.511411 3.082227 17 H 4.959649 2.213290 2.919206 3.902717 3.269876 18 H 5.442313 2.936956 3.971967 3.806768 2.631519 19 H 6.140324 3.750314 4.143579 4.326827 3.808665 16 17 18 19 16 H 0.000000 17 H 2.488629 0.000000 18 H 3.071644 1.775708 0.000000 19 H 2.504652 1.748767 1.764658 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.316977 1.388580 0.194050 2 6 0 0.967929 0.002937 -0.347861 3 6 0 2.024255 -1.054372 0.029004 4 1 0 1.791941 -2.035053 -0.389577 5 1 0 2.986579 -0.733007 -0.376528 6 1 0 2.129226 -1.155415 1.111798 7 6 0 -0.384604 -0.547306 0.197978 8 6 0 -1.562703 0.445337 -0.292788 9 6 0 -2.693120 -0.242886 0.133115 10 1 0 -2.997660 -0.229340 1.180774 11 1 0 -3.243165 -0.916712 -0.525620 12 1 0 -1.409889 1.388954 0.244258 13 1 0 -1.495835 0.574933 -1.373044 14 1 0 -0.564160 -1.553023 -0.182928 15 1 0 -0.379963 -0.595612 1.288043 16 1 0 0.902347 0.053105 -1.438672 17 1 0 0.625599 2.163771 -0.149574 18 1 0 1.335418 1.399973 1.287753 19 1 0 2.307158 1.683692 -0.157667 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3926857 1.9203528 1.6115906 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.8173907997 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.40D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 -0.006608 -0.000721 0.003482 Ang= -0.86 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) = -236.137394498 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0099 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 -0.000900985 0.001745471 0.001846294 2 6 -0.001036103 -0.001718150 -0.003264288 3 6 -0.000976588 0.001792975 0.000364282 4 1 -0.000053917 -0.000536869 0.002006393 5 1 0.001281757 -0.001616818 -0.000650974 6 1 0.000992084 0.001268231 -0.001126470 7 6 0.009621523 0.006321450 0.009096574 8 6 -0.018824754 -0.014010721 -0.021492969 9 6 0.004271622 0.011322172 0.011560130 10 1 -0.001413415 0.000032076 0.000077210 11 1 0.000205470 0.000578969 0.000162918 12 1 0.004112841 -0.000771445 0.000502875 13 1 0.002316811 -0.001952686 0.001149169 14 1 0.000496551 -0.001733827 0.001849023 15 1 0.000058976 0.000905468 -0.002134875 16 1 -0.001034741 -0.000915602 0.001733802 17 1 -0.001510482 -0.000284652 -0.000522854 18 1 0.001032159 0.001279112 -0.000664590 19 1 0.001361191 -0.001705155 -0.000491652 ------------------------------------------------------------------- Cartesian Forces: Max 0.021492969 RMS 0.005307240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014103885 RMS 0.002721911 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.49D-03 DEPred=-4.88D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 8.4853D-01 9.0121D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00243 0.00266 0.00278 Eigenvalues --- 0.00296 0.03480 0.03835 0.04022 0.04309 Eigenvalues --- 0.05006 0.05188 0.05221 0.05281 0.05527 Eigenvalues --- 0.05571 0.05724 0.06638 0.07634 0.11247 Eigenvalues --- 0.11559 0.14059 0.15766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16107 Eigenvalues --- 0.16560 0.17695 0.22139 0.26572 0.28528 Eigenvalues --- 0.28614 0.28724 0.31374 0.31806 0.31991 Eigenvalues --- 0.32050 0.32080 0.32137 0.32148 0.32165 Eigenvalues --- 0.32182 0.32216 0.32281 0.34686 0.34690 Eigenvalues --- 0.53445 RFO step: Lambda=-4.20220143D-03 EMin= 2.26102427D-03 Quartic linear search produced a step of 0.50108. Iteration 1 RMS(Cart)= 0.04766504 RMS(Int)= 0.00422911 Iteration 2 RMS(Cart)= 0.00441201 RMS(Int)= 0.00249036 Iteration 3 RMS(Cart)= 0.00003237 RMS(Int)= 0.00249024 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00249024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88795 -0.00016 -0.00447 -0.00204 -0.00650 2.88145 R2 2.06751 0.00162 -0.00491 0.00106 -0.00386 2.06365 R3 2.06721 0.00173 -0.00370 0.00030 -0.00340 2.06380 R4 2.06253 0.00221 -0.00351 0.00085 -0.00266 2.05987 R5 2.91273 0.00140 0.00303 0.00517 0.00821 2.92093 R6 2.94582 0.00046 0.01288 0.00088 0.01376 2.95958 R7 2.06723 0.00179 -0.00622 0.00045 -0.00577 2.06146 R8 2.06224 0.00202 -0.00536 0.00129 -0.00407 2.05817 R9 2.06474 0.00215 -0.00272 0.00051 -0.00221 2.06253 R10 2.06462 0.00186 -0.00445 0.00067 -0.00378 2.06084 R11 3.05535 0.01134 0.03993 0.06168 0.10162 3.15696 R12 2.06041 0.00193 -0.00719 0.00097 -0.00622 2.05418 R13 2.06196 0.00148 -0.00641 -0.00087 -0.00728 2.05468 R14 2.62725 0.01410 -0.04445 0.02542 -0.01903 2.60823 R15 2.07197 -0.00072 -0.00429 -0.00833 -0.01262 2.05936 R16 2.05990 0.00118 -0.00614 -0.00259 -0.00873 2.05117 R17 2.06190 -0.00016 -0.00010 -0.00053 -0.00063 2.06126 R18 2.06190 -0.00003 0.00007 -0.00014 -0.00007 2.06183 A1 1.96787 0.00001 -0.00024 0.00468 0.00440 1.97227 A2 1.94746 0.00013 0.00252 0.00117 0.00366 1.95113 A3 1.91569 -0.00051 -0.00480 -0.00731 -0.01212 1.90357 A4 1.89366 0.00015 0.00304 0.00253 0.00552 1.89919 A5 1.85512 0.00022 -0.00075 0.00079 0.00003 1.85515 A6 1.87976 0.00000 0.00018 -0.00212 -0.00194 1.87782 A7 1.95922 -0.00001 0.00294 0.00753 0.01038 1.96960 A8 1.97583 0.00007 0.00760 -0.00429 0.00334 1.97917 A9 1.90255 0.00049 0.00465 0.01131 0.01581 1.91836 A10 1.84094 -0.00043 -0.01585 -0.01538 -0.03125 1.80970 A11 1.89268 0.00019 0.00000 0.00727 0.00682 1.89949 A12 1.88949 -0.00034 0.00009 -0.00713 -0.00720 1.88229 A13 1.95709 -0.00008 -0.00115 0.00390 0.00272 1.95981 A14 1.88714 0.00029 -0.00733 -0.00647 -0.01384 1.87330 A15 1.95153 -0.00020 0.00103 0.00080 0.00179 1.95332 A16 1.88541 -0.00021 0.00248 -0.00084 0.00161 1.88702 A17 1.89387 0.00042 0.00426 0.00507 0.00928 1.90315 A18 1.88643 -0.00025 0.00086 -0.00283 -0.00202 1.88442 A19 1.88516 -0.00188 -0.01810 -0.02869 -0.04711 1.83806 A20 1.92426 -0.00039 0.00687 -0.00620 0.00068 1.92494 A21 1.94093 0.00054 0.00917 -0.00218 0.00609 1.94702 A22 1.91800 0.00141 -0.00215 0.02474 0.02249 1.94049 A23 1.91083 -0.00020 -0.00465 -0.00369 -0.00861 1.90222 A24 1.88480 0.00055 0.00927 0.01660 0.02559 1.91039 A25 1.76761 -0.01384 -0.04987 -0.09909 -0.14755 1.62007 A26 1.85266 0.00153 -0.03143 -0.01015 -0.03664 1.81602 A27 1.90615 0.00203 -0.01493 -0.01168 -0.02299 1.88315 A28 1.97067 0.00520 0.03588 0.04414 0.06690 2.03756 A29 1.99579 0.00463 0.03734 0.02663 0.05247 2.04826 A30 1.95469 -0.00106 0.01544 0.03107 0.03703 1.99173 A31 2.11173 0.00077 0.00466 0.01167 0.01388 2.12561 A32 2.13016 0.00021 0.00978 0.00690 0.01423 2.14439 A33 2.03381 -0.00091 -0.01657 -0.00164 -0.02065 2.01316 D1 3.04398 0.00028 -0.00237 0.02296 0.02064 3.06462 D2 -1.15726 -0.00023 -0.01541 0.00536 -0.01012 -1.16738 D3 0.94670 -0.00028 -0.00729 0.00144 -0.00586 0.94084 D4 -1.10288 0.00058 0.00330 0.03059 0.03396 -1.06892 D5 0.97908 0.00007 -0.00975 0.01299 0.00319 0.98227 D6 3.08303 0.00002 -0.00163 0.00907 0.00746 3.09049 D7 0.97951 0.00034 0.00198 0.02390 0.02594 1.00545 D8 3.06146 -0.00017 -0.01106 0.00630 -0.00482 3.05664 D9 -1.11776 -0.00022 -0.00294 0.00238 -0.00056 -1.11833 D10 -3.10512 -0.00019 0.00161 -0.01301 -0.01142 -3.11655 D11 -1.02837 -0.00030 -0.00081 -0.01590 -0.01673 -1.04510 D12 1.04633 -0.00054 -0.00384 -0.02303 -0.02690 1.01944 D13 1.01878 0.00002 0.00114 -0.00185 -0.00071 1.01807 D14 3.09553 -0.00009 -0.00128 -0.00473 -0.00601 3.08952 D15 -1.11295 -0.00033 -0.00431 -0.01187 -0.01618 -1.12913 D16 -1.00213 0.00054 0.00923 0.01073 0.01998 -0.98215 D17 1.07463 0.00043 0.00681 0.00784 0.01467 1.08930 D18 -3.13386 0.00020 0.00378 0.00070 0.00451 -3.12935 D19 1.08972 -0.00039 0.00572 -0.03519 -0.02958 1.06015 D20 -3.09751 -0.00006 -0.00399 -0.02635 -0.03039 -3.12789 D21 -1.00738 0.00072 0.01741 -0.01105 0.00642 -1.00096 D22 -3.04472 -0.00066 0.00315 -0.03907 -0.03606 -3.08078 D23 -0.94877 -0.00032 -0.00656 -0.03023 -0.03687 -0.98564 D24 1.14136 0.00046 0.01484 -0.01493 -0.00007 1.14129 D25 -1.02164 -0.00082 -0.00495 -0.04175 -0.04667 -1.06831 D26 1.07432 -0.00048 -0.01466 -0.03291 -0.04748 1.02684 D27 -3.11874 0.00030 0.00674 -0.01761 -0.01068 -3.12941 D28 3.03160 -0.00056 -0.00731 -0.00047 -0.00865 3.02296 D29 -1.19035 -0.00022 -0.00546 0.00151 -0.00209 -1.19244 D30 0.92011 0.00051 -0.01527 0.02628 0.00914 0.92925 D31 0.93172 0.00023 -0.00310 0.00999 0.00639 0.93812 D32 2.99296 0.00057 -0.00125 0.01198 0.01295 3.00591 D33 -1.17977 0.00130 -0.01105 0.03674 0.02418 -1.15559 D34 -1.13567 -0.00117 -0.01033 -0.02284 -0.03353 -1.16920 D35 0.92556 -0.00083 -0.00848 -0.02086 -0.02697 0.89859 D36 3.03602 -0.00010 -0.01829 0.00390 -0.01574 3.02028 D37 1.35361 0.00079 -0.00428 0.14950 0.14457 1.49818 D38 -1.65228 0.00024 0.01987 -0.00317 0.01604 -1.63625 D39 -0.62019 0.00449 0.04302 0.19766 0.24599 -0.37420 D40 2.65710 0.00394 0.06716 0.04499 0.11746 2.77456 D41 -2.88236 -0.00315 -0.03323 0.08714 0.04925 -2.83311 D42 0.39492 -0.00370 -0.00909 -0.06553 -0.07928 0.31564 Item Value Threshold Converged? Maximum Force 0.014104 0.000450 NO RMS Force 0.002722 0.000300 NO Maximum Displacement 0.274572 0.001800 NO RMS Displacement 0.050189 0.001200 NO Predicted change in Energy=-3.296043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086205 0.024471 0.009839 2 6 0 -0.055976 0.010321 1.534270 3 6 0 1.377811 0.084648 2.106886 4 1 0 1.390290 0.048755 3.195358 5 1 0 1.922916 -0.783602 1.732387 6 1 0 1.902989 0.980710 1.774379 7 6 0 -0.777967 1.239898 2.182090 8 6 0 -2.363564 1.143267 1.664958 9 6 0 -2.763677 2.184703 2.477555 10 1 0 -2.682574 3.225097 2.160082 11 1 0 -3.174095 2.031959 3.476889 12 1 0 -2.306336 1.349132 0.596346 13 1 0 -2.733333 0.151740 1.906440 14 1 0 -0.714363 1.186353 3.265934 15 1 0 -0.350976 2.179576 1.840207 16 1 0 -0.537573 -0.894722 1.907066 17 1 0 -1.090808 -0.104960 -0.398280 18 1 0 0.343050 0.943180 -0.395667 19 1 0 0.506299 -0.809799 -0.365818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524797 0.000000 3 C 2.558236 1.545690 0.000000 4 H 3.511148 2.202810 1.089134 0.000000 5 H 2.767077 2.141395 1.091442 1.765444 0.000000 6 H 2.825755 2.199284 1.090550 1.774987 1.764924 7 C 2.583500 1.566142 2.446965 2.673363 3.404636 8 C 3.029437 2.574026 3.913293 4.198988 4.700136 9 C 4.233802 3.598523 4.658278 4.725776 5.597344 10 H 4.648514 4.198267 5.133417 5.267747 6.120712 11 H 5.058212 4.193263 5.137001 4.984573 6.078667 12 H 2.650981 2.781410 4.177750 4.702221 4.870904 13 H 3.258924 2.706798 4.116575 4.321595 4.752453 14 H 3.513788 2.194353 2.633313 2.393465 3.631491 15 H 2.839865 2.210496 2.729203 3.067383 3.736661 16 H 2.155950 1.090878 2.160507 2.503298 2.469183 17 H 1.092035 2.195204 3.522200 4.369635 3.752709 18 H 1.092117 2.180391 2.840876 3.846058 3.163283 19 H 1.090039 2.144548 2.770169 3.768359 2.531789 6 7 8 9 10 6 H 0.000000 7 C 2.724138 0.000000 8 C 4.271050 1.670593 0.000000 9 C 4.870506 2.218784 1.380214 0.000000 10 H 5.119905 2.751187 2.163546 1.090773 0.000000 11 H 5.457146 2.836423 2.174816 1.091074 1.843678 12 H 4.386561 2.205092 1.089765 2.108621 2.471046 13 H 4.711700 2.254668 1.085435 2.111878 3.084223 14 H 3.019529 1.087027 2.298878 2.412038 3.041913 15 H 2.553816 1.087290 2.270497 2.495468 2.575224 16 H 3.080778 2.165647 2.747045 3.842376 4.651661 17 H 3.855120 2.926572 2.726707 4.038746 4.490903 18 H 2.672811 2.826579 3.407634 4.410049 4.570929 19 H 3.120435 3.513179 4.021769 5.267309 5.729700 11 12 13 14 15 11 H 0.000000 12 H 3.084928 0.000000 13 H 2.489137 1.825492 0.000000 14 H 2.609565 3.112486 2.644785 0.000000 15 H 3.266576 2.461759 3.129238 1.775172 0.000000 16 H 4.240407 3.143467 2.432374 2.491716 3.080681 17 H 4.891159 2.140367 2.841746 3.903288 3.282877 18 H 5.343448 2.857995 3.923035 3.818975 2.647542 19 H 6.032187 3.673916 4.072214 4.320215 3.812851 16 17 18 19 16 H 0.000000 17 H 2.498882 0.000000 18 H 3.075054 1.776106 0.000000 19 H 2.502575 1.746024 1.760816 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.287431 1.389295 0.208768 2 6 0 0.952412 0.013140 -0.356001 3 6 0 1.993466 -1.062929 0.027979 4 1 0 1.758770 -2.036291 -0.400619 5 1 0 2.956931 -0.740032 -0.370416 6 1 0 2.093594 -1.164988 1.109117 7 6 0 -0.397998 -0.568548 0.183288 8 6 0 -1.570417 0.520501 -0.296595 9 6 0 -2.598750 -0.289422 0.141065 10 1 0 -2.946748 -0.268275 1.174621 11 1 0 -3.114725 -0.995715 -0.511133 12 1 0 -1.362045 1.411477 0.295293 13 1 0 -1.471743 0.666457 -1.367636 14 1 0 -0.579915 -1.553264 -0.239642 15 1 0 -0.399442 -0.634590 1.268570 16 1 0 0.883741 0.064474 -1.443504 17 1 0 0.596333 2.166767 -0.123590 18 1 0 1.313176 1.384171 1.300569 19 1 0 2.275209 1.687588 -0.142658 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2172798 1.9981849 1.6551388 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.8562023966 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.41D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999969 -0.007797 -0.000070 -0.001137 Ang= -0.90 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) = -236.140943364 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0099 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 0.000981400 -0.000765934 0.001998842 2 6 0.001193156 0.004521041 0.001669731 3 6 -0.003088902 -0.001990510 -0.003814426 4 1 -0.000069614 -0.000374848 0.003098043 5 1 0.002641741 -0.002187754 -0.000332881 6 1 0.001230549 0.002405569 -0.001110318 7 6 -0.001468434 0.003864376 0.004297841 8 6 -0.003286778 -0.009418349 -0.015070386 9 6 -0.008125408 0.011952484 0.007102447 10 1 0.003966484 -0.000779624 0.000337005 11 1 0.004008978 -0.002063066 0.000598697 12 1 -0.000748058 0.000221065 0.000155808 13 1 0.000212568 -0.002811451 0.001572564 14 1 0.000732336 -0.001456541 0.003236846 15 1 0.001804232 0.001901718 -0.002015838 16 1 -0.001117330 -0.002637605 0.001405503 17 1 -0.001902609 -0.000497112 -0.000816289 18 1 0.001073290 0.002393049 -0.000853048 19 1 0.001962400 -0.002276506 -0.001460142 ------------------------------------------------------------------- Cartesian Forces: Max 0.015070386 RMS 0.003782856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011786433 RMS 0.002440721 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.55D-03 DEPred=-3.30D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 1.4270D+00 1.2397D+00 Trust test= 1.08D+00 RLast= 4.13D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00230 0.00243 0.00265 0.00294 Eigenvalues --- 0.00406 0.02457 0.03713 0.04168 0.04319 Eigenvalues --- 0.05044 0.05152 0.05236 0.05358 0.05642 Eigenvalues --- 0.05819 0.06724 0.06939 0.07428 0.10030 Eigenvalues --- 0.10965 0.12106 0.15597 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16019 0.16139 Eigenvalues --- 0.16614 0.17716 0.22769 0.26494 0.28587 Eigenvalues --- 0.28706 0.28821 0.31729 0.31896 0.32006 Eigenvalues --- 0.32077 0.32082 0.32143 0.32149 0.32165 Eigenvalues --- 0.32183 0.32205 0.32317 0.34689 0.34710 Eigenvalues --- 0.46848 RFO step: Lambda=-9.03828408D-03 EMin= 1.91789916D-03 Quartic linear search produced a step of 0.43599. Iteration 1 RMS(Cart)= 0.09453268 RMS(Int)= 0.03360541 Iteration 2 RMS(Cart)= 0.08430804 RMS(Int)= 0.00871097 Iteration 3 RMS(Cart)= 0.00591479 RMS(Int)= 0.00740788 Iteration 4 RMS(Cart)= 0.00004020 RMS(Int)= 0.00740780 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00740780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88145 0.00108 -0.00283 -0.00370 -0.00654 2.87491 R2 2.06365 0.00211 -0.00168 0.00081 -0.00088 2.06277 R3 2.06380 0.00275 -0.00148 0.00335 0.00187 2.06567 R4 2.05987 0.00331 -0.00116 0.00574 0.00459 2.06446 R5 2.92093 -0.00024 0.00358 0.00799 0.01157 2.93250 R6 2.95958 0.00253 0.00600 0.02759 0.03358 2.99316 R7 2.06146 0.00316 -0.00252 0.00213 -0.00038 2.06108 R8 2.05817 0.00311 -0.00178 0.00378 0.00201 2.06017 R9 2.06253 0.00317 -0.00096 0.00573 0.00477 2.06730 R10 2.06084 0.00291 -0.00165 0.00340 0.00175 2.06260 R11 3.15696 0.00558 0.04430 0.15043 0.19474 3.35170 R12 2.05418 0.00334 -0.00271 0.00219 -0.00052 2.05366 R13 2.05468 0.00299 -0.00318 -0.00043 -0.00361 2.05107 R14 2.60823 0.01165 -0.00830 0.00721 -0.00109 2.60714 R15 2.05936 -0.00015 -0.00550 -0.01829 -0.02379 2.03557 R16 2.05117 0.00285 -0.00381 -0.00292 -0.00672 2.04445 R17 2.06126 -0.00055 -0.00028 -0.00273 -0.00300 2.05826 R18 2.06183 -0.00067 -0.00003 -0.00259 -0.00262 2.05921 A1 1.97227 0.00005 0.00192 0.00749 0.00936 1.98162 A2 1.95113 -0.00036 0.00160 0.00083 0.00233 1.95346 A3 1.90357 0.00051 -0.00528 -0.01086 -0.01615 1.88742 A4 1.89919 0.00015 0.00241 0.00640 0.00869 1.90787 A5 1.85515 -0.00019 0.00001 -0.00070 -0.00064 1.85450 A6 1.87782 -0.00016 -0.00085 -0.00386 -0.00476 1.87307 A7 1.96960 -0.00261 0.00452 -0.00405 0.00059 1.97019 A8 1.97917 0.00127 0.00146 0.01886 0.02015 1.99932 A9 1.91836 0.00060 0.00689 0.01663 0.02343 1.94178 A10 1.80970 0.00153 -0.01362 -0.02616 -0.03982 1.76988 A11 1.89949 0.00019 0.00297 0.00164 0.00392 1.90342 A12 1.88229 -0.00093 -0.00314 -0.00974 -0.01331 1.86897 A13 1.95981 -0.00042 0.00118 0.00064 0.00180 1.96161 A14 1.87330 0.00205 -0.00604 -0.00300 -0.00907 1.86422 A15 1.95332 -0.00061 0.00078 -0.00221 -0.00148 1.95184 A16 1.88702 -0.00078 0.00070 -0.00193 -0.00124 1.88578 A17 1.90315 0.00035 0.00405 0.01023 0.01424 1.91739 A18 1.88442 -0.00059 -0.00088 -0.00428 -0.00522 1.87920 A19 1.83806 0.00287 -0.02054 -0.04512 -0.06632 1.77174 A20 1.92494 -0.00186 0.00030 -0.01872 -0.01749 1.90744 A21 1.94702 -0.00110 0.00265 0.00023 0.00170 1.94872 A22 1.94049 -0.00040 0.00980 0.03088 0.03939 1.97988 A23 1.90222 -0.00053 -0.00375 -0.00212 -0.00713 1.89509 A24 1.91039 0.00104 0.01116 0.03271 0.04338 1.95377 A25 1.62007 -0.01179 -0.06433 -0.25067 -0.31287 1.30719 A26 1.81602 0.00468 -0.01597 -0.00633 -0.00885 1.80717 A27 1.88315 0.00239 -0.01003 -0.02448 -0.02850 1.85466 A28 2.03756 0.00221 0.02917 0.08016 0.07692 2.11448 A29 2.04826 0.00234 0.02287 0.05553 0.04303 2.09129 A30 1.99173 -0.00136 0.01615 0.04935 0.04784 2.03957 A31 2.12561 -0.00039 0.00605 0.00942 -0.00900 2.11661 A32 2.14439 -0.00227 0.00621 -0.00450 -0.02274 2.12165 A33 2.01316 0.00264 -0.00900 -0.00769 -0.04327 1.96989 D1 3.06462 -0.00078 0.00900 -0.00407 0.00495 3.06957 D2 -1.16738 0.00024 -0.00441 -0.02762 -0.03225 -1.19963 D3 0.94084 0.00034 -0.00256 -0.01535 -0.01783 0.92301 D4 -1.06892 -0.00082 0.01481 0.01069 0.02557 -1.04335 D5 0.98227 0.00020 0.00139 -0.01286 -0.01163 0.97064 D6 3.09049 0.00030 0.00325 -0.00059 0.00279 3.09328 D7 1.00545 -0.00091 0.01131 -0.00061 0.01079 1.01624 D8 3.05664 0.00011 -0.00210 -0.02416 -0.02641 3.03022 D9 -1.11833 0.00021 -0.00025 -0.01189 -0.01199 -1.13032 D10 -3.11655 0.00052 -0.00498 -0.00147 -0.00640 -3.12295 D11 -1.04510 0.00062 -0.00729 -0.00538 -0.01264 -1.05774 D12 1.01944 0.00083 -0.01173 -0.01373 -0.02541 0.99403 D13 1.01807 -0.00057 -0.00031 -0.00494 -0.00533 1.01274 D14 3.08952 -0.00047 -0.00262 -0.00885 -0.01158 3.07795 D15 -1.12913 -0.00026 -0.00705 -0.01720 -0.02434 -1.15347 D16 -0.98215 -0.00034 0.00871 0.01819 0.02696 -0.95519 D17 1.08930 -0.00024 0.00640 0.01428 0.02072 1.11002 D18 -3.12935 -0.00003 0.00197 0.00593 0.00795 -3.12140 D19 1.06015 0.00093 -0.01289 -0.00049 -0.01370 1.04644 D20 -3.12789 0.00114 -0.01325 -0.00006 -0.01287 -3.14077 D21 -1.00096 0.00042 0.00280 0.02872 0.03131 -0.96966 D22 -3.08078 -0.00054 -0.01572 -0.01232 -0.02857 -3.10935 D23 -0.98564 -0.00032 -0.01608 -0.01189 -0.02774 -1.01338 D24 1.14129 -0.00104 -0.00003 0.01689 0.01644 1.15773 D25 -1.06831 0.00000 -0.02035 -0.02690 -0.04726 -1.11557 D26 1.02684 0.00022 -0.02070 -0.02647 -0.04643 0.98040 D27 -3.12941 -0.00050 -0.00465 0.00231 -0.00226 -3.13167 D28 3.02296 -0.00091 -0.00377 -0.04633 -0.04949 2.97347 D29 -1.19244 -0.00136 -0.00091 -0.04157 -0.03884 -1.23128 D30 0.92925 0.00072 0.00398 0.00028 -0.00214 0.92711 D31 0.93812 -0.00018 0.00279 -0.01333 -0.00865 0.92947 D32 3.00591 -0.00064 0.00565 -0.00856 0.00200 3.00791 D33 -1.15559 0.00144 0.01054 0.03329 0.03871 -1.11689 D34 -1.16920 -0.00087 -0.01462 -0.07212 -0.08525 -1.25445 D35 0.89859 -0.00133 -0.01176 -0.06735 -0.07460 0.82399 D36 3.02028 0.00075 -0.00686 -0.02551 -0.03790 2.98238 D37 1.49818 -0.00125 0.06303 -0.22003 -0.15730 1.34088 D38 -1.63625 0.00315 0.00699 0.27026 0.27105 -1.36520 D39 -0.37420 -0.00063 0.10725 -0.09340 0.02369 -0.35050 D40 2.77456 0.00376 0.05121 0.39689 0.45204 -3.05659 D41 -2.83311 -0.00468 0.02147 -0.37853 -0.35775 3.09232 D42 0.31564 -0.00029 -0.03457 0.11176 0.07060 0.38624 Item Value Threshold Converged? Maximum Force 0.011786 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.990240 0.001800 NO RMS Displacement 0.172656 0.001200 NO Predicted change in Energy=-6.727782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109059 0.022670 0.017837 2 6 0 -0.124315 0.036891 1.539032 3 6 0 1.293242 0.173499 2.155466 4 1 0 1.274784 0.164122 3.245467 5 1 0 1.869555 -0.693263 1.818796 6 1 0 1.805358 1.069837 1.801008 7 6 0 -0.865199 1.282431 2.178174 8 6 0 -2.501425 1.097538 1.519093 9 6 0 -2.606805 2.092549 2.468961 10 1 0 -2.258668 3.104909 2.268343 11 1 0 -2.650083 1.862779 3.533270 12 1 0 -2.381107 1.334241 0.475155 13 1 0 -2.812608 0.089540 1.759018 14 1 0 -0.824508 1.207209 3.261556 15 1 0 -0.452432 2.220552 1.820959 16 1 0 -0.601350 -0.859088 1.938068 17 1 0 -1.092007 -0.144552 -0.426437 18 1 0 0.323080 0.938121 -0.394581 19 1 0 0.519457 -0.809258 -0.308265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521338 0.000000 3 C 2.560987 1.551812 0.000000 4 H 3.514630 2.210336 1.090197 0.000000 5 H 2.769644 2.141707 1.093965 1.767555 0.000000 6 H 2.818022 2.204370 1.091478 1.785578 1.764358 7 C 2.612623 1.583913 2.426749 2.639935 3.392845 8 C 3.022007 2.603080 3.957059 4.255748 4.733102 9 C 4.065851 3.354587 4.357912 4.403240 5.312369 10 H 4.380159 3.807899 4.606731 4.699818 5.627649 11 H 4.711801 3.700048 4.505753 4.286355 5.468079 12 H 2.662998 2.812128 4.203761 4.733851 4.897374 13 H 3.216420 2.697793 4.125799 4.349927 4.747526 14 H 3.526572 2.197045 2.603239 2.344209 3.598795 15 H 2.863535 2.226099 2.711032 3.039967 3.725848 16 H 2.169594 1.090675 2.168635 2.505221 2.479334 17 H 1.091571 2.198275 3.529417 4.379481 3.756727 18 H 1.093107 2.179733 2.833478 3.841193 3.154685 19 H 1.092465 2.131411 2.763064 3.761249 2.522024 6 7 8 9 10 6 H 0.000000 7 C 2.705425 0.000000 8 C 4.316089 1.773643 0.000000 9 C 4.578131 1.942689 1.379638 0.000000 10 H 4.569051 2.295934 2.156350 1.089183 0.000000 11 H 4.845662 2.314930 2.159769 1.089688 1.815526 12 H 4.399351 2.280556 1.077177 2.145048 2.523049 13 H 4.721054 2.321871 1.081877 2.135046 3.107847 14 H 3.011356 1.086752 2.420796 2.142105 2.577703 15 H 2.534198 1.085380 2.355983 2.253357 2.060274 16 H 3.087359 2.171030 2.759386 3.607750 4.309183 17 H 3.851100 2.978543 2.704503 3.960122 4.379718 18 H 2.652378 2.854755 3.415464 4.256384 4.295528 19 H 3.103799 3.531970 4.012585 5.089890 5.447714 11 12 13 14 15 11 H 0.000000 12 H 3.115087 0.000000 13 H 2.513715 1.839504 0.000000 14 H 1.958653 3.194239 2.731181 0.000000 15 H 2.808857 2.513269 3.180484 1.800173 0.000000 16 H 3.761719 3.180934 2.412802 2.463941 3.085462 17 H 4.704918 2.159045 2.791322 3.937017 3.324689 18 H 5.012255 2.868097 3.897514 3.841445 2.674820 19 H 5.651827 3.690746 4.022953 4.314626 3.828564 16 17 18 19 16 H 0.000000 17 H 2.518370 0.000000 18 H 3.086387 1.782040 0.000000 19 H 2.510917 1.747173 1.760496 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.273143 1.379753 0.237686 2 6 0 0.896380 0.034644 -0.364976 3 6 0 1.900466 -1.091588 -0.002304 4 1 0 1.633113 -2.047422 -0.453340 5 1 0 2.873101 -0.788868 -0.401179 6 1 0 2.007005 -1.208119 1.077694 7 6 0 -0.463149 -0.571486 0.176383 8 6 0 -1.621852 0.689125 -0.286305 9 6 0 -2.395123 -0.371064 0.139668 10 1 0 -2.518560 -0.591088 1.199231 11 1 0 -2.575739 -1.237147 -0.496492 12 1 0 -1.383357 1.505757 0.374409 13 1 0 -1.478065 0.859002 -1.345043 14 1 0 -0.647926 -1.527018 -0.307195 15 1 0 -0.460229 -0.658296 1.258282 16 1 0 0.809203 0.098122 -1.450307 17 1 0 0.614380 2.194502 -0.068488 18 1 0 1.316071 1.340300 1.329237 19 1 0 2.271820 1.643974 -0.117717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8413980 2.1884240 1.7541813 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.4428261986 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.018620 -0.003870 -0.000636 Ang= -2.18 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) = -236.133016556 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0098 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 0.003168423 -0.003693247 0.000235279 2 6 0.002191380 0.012087154 0.011240030 3 6 -0.003206314 -0.008731078 -0.008450942 4 1 0.000104743 0.000298176 0.002072943 5 1 0.002675357 -0.000365599 0.001070884 6 1 0.000477507 0.002171517 -0.000063614 7 6 -0.004801266 -0.004397601 -0.009602778 8 6 0.005740253 -0.002045259 0.005839495 9 6 0.026530807 0.006622981 0.015419509 10 1 -0.016844988 0.003252694 -0.003935803 11 1 -0.021829832 0.001243319 -0.002991064 12 1 -0.004113526 0.003101231 -0.005473223 13 1 -0.003232107 -0.002619366 -0.000417791 14 1 0.006435892 -0.002969375 -0.000136977 15 1 0.006999284 -0.001833972 -0.001952188 16 1 0.000083561 -0.003327007 -0.000243959 17 1 -0.001625948 0.000055977 -0.000611540 18 1 0.000003601 0.001969945 -0.000515183 19 1 0.001243173 -0.000820491 -0.001483077 ------------------------------------------------------------------- Cartesian Forces: Max 0.026530807 RMS 0.006841579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045925989 RMS 0.007007603 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 7.93D-03 DEPred=-6.73D-03 R=-1.18D+00 Trust test=-1.18D+00 RLast= 7.95D-01 DXMaxT set to 6.20D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00243 0.00248 0.00268 0.00294 Eigenvalues --- 0.02165 0.03730 0.03882 0.04034 0.04746 Eigenvalues --- 0.04992 0.05079 0.05202 0.05623 0.05743 Eigenvalues --- 0.05900 0.06499 0.06961 0.07997 0.09468 Eigenvalues --- 0.10438 0.12995 0.15348 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16043 0.16184 Eigenvalues --- 0.16659 0.17520 0.22642 0.28531 0.28637 Eigenvalues --- 0.28727 0.30566 0.31733 0.31983 0.32008 Eigenvalues --- 0.32069 0.32092 0.32147 0.32164 0.32181 Eigenvalues --- 0.32195 0.32306 0.32612 0.34689 0.34731 Eigenvalues --- 0.43004 RFO step: Lambda=-2.89564891D-03 EMin= 2.29997475D-03 Quartic linear search produced a step of -0.62992. Iteration 1 RMS(Cart)= 0.12778470 RMS(Int)= 0.01066293 Iteration 2 RMS(Cart)= 0.01324760 RMS(Int)= 0.00217577 Iteration 3 RMS(Cart)= 0.00015540 RMS(Int)= 0.00217042 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00217042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87491 0.00242 0.00412 0.00412 0.00824 2.88315 R2 2.06277 0.00170 0.00055 0.00379 0.00434 2.06711 R3 2.06567 0.00185 -0.00118 0.00555 0.00438 2.07005 R4 2.06446 0.00178 -0.00289 0.00655 0.00366 2.06812 R5 2.93250 -0.00267 -0.00729 -0.00311 -0.01040 2.92210 R6 2.99316 0.00136 -0.02115 0.01423 -0.00692 2.98624 R7 2.06108 0.00261 0.00024 0.00682 0.00706 2.06814 R8 2.06017 0.00207 -0.00127 0.00629 0.00503 2.06520 R9 2.06730 0.00137 -0.00300 0.00587 0.00287 2.07017 R10 2.06260 0.00203 -0.00110 0.00592 0.00482 2.06741 R11 3.35170 0.00855 -0.12267 0.05584 -0.06683 3.28487 R12 2.05366 0.00031 0.00033 0.00439 0.00472 2.05839 R13 2.05107 0.00172 0.00227 0.00499 0.00726 2.05833 R14 2.60714 0.01479 0.00069 0.02512 0.02581 2.63294 R15 2.03557 0.00553 0.01498 0.00067 0.01565 2.05122 R16 2.04445 0.00328 0.00423 0.00598 0.01022 2.05467 R17 2.05826 -0.00164 0.00189 -0.00325 -0.00135 2.05690 R18 2.05921 -0.00232 0.00165 -0.00426 -0.00261 2.05660 A1 1.98162 -0.00037 -0.00589 0.00290 -0.00299 1.97863 A2 1.95346 -0.00063 -0.00147 -0.00322 -0.00466 1.94880 A3 1.88742 0.00173 0.01017 0.00268 0.01285 1.90027 A4 1.90787 -0.00006 -0.00547 0.00158 -0.00387 1.90401 A5 1.85450 -0.00029 0.00041 -0.00080 -0.00042 1.85408 A6 1.87307 -0.00034 0.00300 -0.00337 -0.00034 1.87273 A7 1.97019 -0.00435 -0.00037 -0.01938 -0.02015 1.95004 A8 1.99932 -0.00079 -0.01269 0.01373 0.00136 2.00068 A9 1.94178 0.00102 -0.01476 0.00485 -0.01017 1.93161 A10 1.76988 0.00580 0.02508 0.00999 0.03516 1.80503 A11 1.90342 -0.00060 -0.00247 -0.00844 -0.01106 1.89235 A12 1.86897 -0.00066 0.00839 -0.00062 0.00809 1.87706 A13 1.96161 -0.00045 -0.00113 -0.00223 -0.00339 1.95822 A14 1.86422 0.00404 0.00572 0.01438 0.02009 1.88432 A15 1.95184 -0.00090 0.00093 -0.00474 -0.00383 1.94802 A16 1.88578 -0.00146 0.00078 -0.00459 -0.00383 1.88195 A17 1.91739 -0.00022 -0.00897 0.00075 -0.00825 1.90914 A18 1.87920 -0.00096 0.00329 -0.00332 -0.00004 1.87916 A19 1.77174 -0.00028 0.04178 -0.01083 0.03139 1.80312 A20 1.90744 -0.00390 0.01102 -0.03777 -0.02767 1.87978 A21 1.94872 -0.00299 -0.00107 -0.02448 -0.02574 1.92298 A22 1.97988 0.00372 -0.02481 0.02874 0.00500 1.98488 A23 1.89509 0.00314 0.00449 0.01903 0.02452 1.91960 A24 1.95377 0.00019 -0.02732 0.02150 -0.00643 1.94734 A25 1.30719 0.04593 0.19709 -0.01412 0.18350 1.49070 A26 1.80717 -0.01466 0.00557 -0.00968 -0.00806 1.79911 A27 1.85466 -0.01265 0.01795 -0.02619 -0.00904 1.84562 A28 2.11448 -0.00495 -0.04845 0.00973 -0.02903 2.08545 A29 2.09129 -0.00611 -0.02710 -0.00334 -0.01802 2.07327 A30 2.03957 0.00545 -0.03013 0.00846 -0.01636 2.02321 A31 2.11661 0.00424 0.00567 0.00493 0.01588 2.13249 A32 2.12165 0.00412 0.01433 -0.00542 0.01419 2.13584 A33 1.96989 -0.00003 0.02726 0.00214 0.03474 2.00463 D1 3.06957 -0.00211 -0.00312 -0.04914 -0.05220 3.01737 D2 -1.19963 0.00179 0.02032 -0.04050 -0.02011 -1.21974 D3 0.92301 0.00112 0.01123 -0.02743 -0.01630 0.90671 D4 -1.04335 -0.00298 -0.01611 -0.04733 -0.06338 -1.10673 D5 0.97064 0.00091 0.00733 -0.03869 -0.03129 0.93934 D6 3.09328 0.00024 -0.00176 -0.02562 -0.02748 3.06580 D7 1.01624 -0.00268 -0.00680 -0.05166 -0.05843 0.95781 D8 3.03022 0.00121 0.01664 -0.04302 -0.02634 3.00388 D9 -1.13032 0.00055 0.00755 -0.02996 -0.02253 -1.15285 D10 -3.12295 0.00036 0.00403 0.00269 0.00655 -3.11639 D11 -1.05774 0.00087 0.00796 0.00489 0.01269 -1.04505 D12 0.99403 0.00168 0.01600 0.00704 0.02286 1.01689 D13 1.01274 -0.00013 0.00336 -0.01016 -0.00671 1.00602 D14 3.07795 0.00038 0.00729 -0.00796 -0.00058 3.07737 D15 -1.15347 0.00119 0.01533 -0.00581 0.00960 -1.14387 D16 -0.95519 -0.00184 -0.01698 -0.01098 -0.02787 -0.98306 D17 1.11002 -0.00133 -0.01305 -0.00878 -0.02174 1.08828 D18 -3.12140 -0.00052 -0.00501 -0.00663 -0.01156 -3.13296 D19 1.04644 0.00072 0.00863 -0.01837 -0.00969 1.03676 D20 -3.14077 0.00313 0.00811 -0.00763 -0.00022 -3.14098 D21 -0.96966 -0.00151 -0.01972 -0.02434 -0.04365 -1.01331 D22 -3.10935 -0.00114 0.01799 -0.02816 -0.00991 -3.11926 D23 -1.01338 0.00127 0.01747 -0.01742 -0.00043 -1.01381 D24 1.15773 -0.00337 -0.01036 -0.03413 -0.04387 1.11386 D25 -1.11557 0.00044 0.02977 -0.03345 -0.00360 -1.11917 D26 0.98040 0.00285 0.02925 -0.02270 0.00587 0.98628 D27 -3.13167 -0.00179 0.00142 -0.03942 -0.03756 3.11395 D28 2.97347 -0.00058 0.03118 -0.13197 -0.10137 2.87210 D29 -1.23128 0.00258 0.02447 -0.12190 -0.09885 -1.33013 D30 0.92711 -0.00477 0.00135 -0.12980 -0.12572 0.80139 D31 0.92947 0.00251 0.00545 -0.09397 -0.08970 0.83977 D32 3.00791 0.00567 -0.00126 -0.08391 -0.08717 2.92074 D33 -1.11689 -0.00168 -0.02438 -0.09180 -0.11405 -1.23093 D34 -1.25445 -0.00281 0.05370 -0.15718 -0.10421 -1.35866 D35 0.82399 0.00035 0.04699 -0.14711 -0.10168 0.72231 D36 2.98238 -0.00701 0.02387 -0.15501 -0.12856 2.85382 D37 1.34088 0.00997 0.09909 0.01599 0.11610 1.45698 D38 -1.36520 -0.01303 -0.17074 0.01094 -0.15833 -1.52353 D39 -0.35050 -0.00010 -0.01493 0.03753 0.01952 -0.33098 D40 -3.05659 -0.02310 -0.28475 0.03248 -0.25491 2.97169 D41 3.09232 0.02076 0.22535 -0.02148 0.20526 -2.98561 D42 0.38624 -0.00223 -0.04447 -0.02654 -0.06917 0.31707 Item Value Threshold Converged? Maximum Force 0.045926 0.000450 NO RMS Force 0.007008 0.000300 NO Maximum Displacement 0.670112 0.001800 NO RMS Displacement 0.129644 0.001200 NO Predicted change in Energy=-6.573029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094113 -0.030476 0.024677 2 6 0 -0.089079 0.033243 1.549033 3 6 0 1.347752 0.122202 2.113547 4 1 0 1.361562 0.142795 3.206123 5 1 0 1.894480 -0.769521 1.787964 6 1 0 1.879094 0.996984 1.727113 7 6 0 -0.801598 1.305816 2.157360 8 6 0 -2.426205 1.182839 1.551431 9 6 0 -2.742576 2.124517 2.528375 10 1 0 -2.603441 3.192496 2.370821 11 1 0 -3.004690 1.842589 3.546328 12 1 0 -2.327321 1.498167 0.517500 13 1 0 -2.721432 0.147965 1.706557 14 1 0 -0.732119 1.237422 3.242240 15 1 0 -0.332226 2.214406 1.782446 16 1 0 -0.573648 -0.851103 1.974310 17 1 0 -1.085267 -0.217901 -0.398450 18 1 0 0.318372 0.881963 -0.419466 19 1 0 0.538365 -0.863677 -0.296987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525696 0.000000 3 C 2.542767 1.546309 0.000000 4 H 3.502943 2.205064 1.092858 0.000000 5 H 2.758600 2.153144 1.095485 1.768473 0.000000 6 H 2.801341 2.198685 1.094029 1.784643 1.767620 7 C 2.614298 1.580249 2.454092 2.670540 3.422327 8 C 3.040027 2.604559 3.960261 4.262261 4.747207 9 C 4.234012 3.517610 4.572978 4.607658 5.515973 10 H 4.710485 4.120465 5.010471 5.071455 6.022342 11 H 4.937799 3.970353 4.894522 4.697786 5.823816 12 H 2.750789 2.867017 4.236366 4.761678 4.957831 13 H 3.124639 2.639556 4.089567 4.349663 4.706916 14 H 3.516721 2.174970 2.616013 2.362840 3.611338 15 H 2.861110 2.207051 2.703566 3.031063 3.723181 16 H 2.168975 1.094411 2.158353 2.500046 2.476497 17 H 1.093869 2.201852 3.513599 4.371500 3.736788 18 H 1.095423 2.182047 2.837783 3.844413 3.175573 19 H 1.094404 2.146146 2.727222 3.736632 2.488963 6 7 8 9 10 6 H 0.000000 7 C 2.732508 0.000000 8 C 4.312888 1.738281 0.000000 9 C 4.824229 2.138999 1.393294 0.000000 10 H 5.032669 2.617587 2.177506 1.088467 0.000000 11 H 5.279767 2.659130 2.179341 1.088308 1.834411 12 H 4.405482 2.248103 1.085460 2.146712 2.526221 13 H 4.678258 2.286833 1.087284 2.140699 3.118387 14 H 3.028507 1.089251 2.394105 2.310514 2.843155 15 H 2.524899 1.089223 2.345687 2.524733 2.541902 16 H 3.080986 2.176642 2.783471 3.723648 4.541803 17 H 3.844658 2.989038 2.749950 4.098768 4.648067 18 H 2.656480 2.841482 3.392295 4.427540 4.654166 19 H 3.058855 3.539212 4.048895 5.260851 5.782792 11 12 13 14 15 11 H 0.000000 12 H 3.122699 0.000000 13 H 2.517289 1.841799 0.000000 14 H 2.371345 3.168100 2.739088 0.000000 15 H 3.223599 2.468500 3.159786 1.801502 0.000000 16 H 3.954388 3.273642 2.383864 2.448407 3.080981 17 H 4.846759 2.307932 2.691086 3.936661 3.352536 18 H 5.262420 2.873552 3.781419 3.825960 2.654638 19 H 5.886271 3.801822 3.957763 4.307537 3.815307 16 17 18 19 16 H 0.000000 17 H 2.508523 0.000000 18 H 3.086969 1.783352 0.000000 19 H 2.528937 1.750286 1.763705 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.320636 1.373497 0.190273 2 6 0 0.922152 0.006368 -0.357375 3 6 0 1.958444 -1.081289 0.008923 4 1 0 1.693328 -2.058984 -0.401156 5 1 0 2.922530 -0.787691 -0.420526 6 1 0 2.089054 -1.165031 1.091894 7 6 0 -0.431489 -0.566490 0.222863 8 6 0 -1.600531 0.640208 -0.223049 9 6 0 -2.552449 -0.333077 0.073324 10 1 0 -2.901166 -0.512768 1.088641 11 1 0 -2.889855 -1.061152 -0.661848 12 1 0 -1.413196 1.438452 0.488243 13 1 0 -1.399015 0.875335 -1.265303 14 1 0 -0.605518 -1.537271 -0.239487 15 1 0 -0.372142 -0.644390 1.307675 16 1 0 0.826167 0.039670 -1.447060 17 1 0 0.673633 2.184832 -0.155665 18 1 0 1.346927 1.378333 1.285370 19 1 0 2.328681 1.615366 -0.160531 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0670449 2.0390321 1.6655457 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.4809187154 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.68D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011762 -0.000816 0.003456 Ang= -1.41 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999974 0.005202 0.002161 0.004472 Ang= 0.82 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.142995808 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014197 -0.001091719 0.000084608 2 6 0.000823935 0.003016866 0.004446441 3 6 -0.001352219 -0.001929114 -0.001928653 4 1 0.000497796 0.000365967 0.000795291 5 1 0.000307234 -0.000070048 0.000209930 6 1 0.000452447 0.000738495 0.000316952 7 6 -0.002632059 -0.004770473 -0.003207747 8 6 0.005211632 0.000924565 0.002640475 9 6 0.011921275 -0.000551772 0.001856031 10 1 -0.001042594 0.000069836 -0.003163767 11 1 -0.003308717 -0.002954971 -0.001318960 12 1 -0.003154430 0.000913496 -0.001156683 13 1 -0.001913969 0.000530431 -0.000454406 14 1 -0.000719399 0.001792924 0.001405090 15 1 -0.003674866 0.002687451 0.000429775 16 1 -0.000490719 -0.000988154 -0.000576982 17 1 -0.001052643 0.000720784 -0.000056331 18 1 -0.000182120 0.000662832 -0.000245789 19 1 0.000295218 -0.000067397 -0.000075275 ------------------------------------------------------------------- Cartesian Forces: Max 0.011921275 RMS 0.002449779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010558987 RMS 0.001949638 Search for a local minimum. Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -2.05D-03 DEPred=-6.57D-03 R= 3.12D-01 Trust test= 3.12D-01 RLast= 5.74D-01 DXMaxT set to 6.20D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00243 0.00248 0.00265 0.00272 Eigenvalues --- 0.01785 0.03458 0.03664 0.04184 0.04671 Eigenvalues --- 0.05102 0.05147 0.05250 0.05458 0.05672 Eigenvalues --- 0.05777 0.06992 0.07546 0.07904 0.08908 Eigenvalues --- 0.10343 0.12222 0.15748 0.15931 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16048 0.16095 Eigenvalues --- 0.16547 0.17247 0.22543 0.28482 0.28689 Eigenvalues --- 0.28844 0.31257 0.31747 0.31993 0.32026 Eigenvalues --- 0.32061 0.32146 0.32153 0.32168 0.32182 Eigenvalues --- 0.32239 0.32295 0.33102 0.34689 0.34900 Eigenvalues --- 0.49333 RFO step: Lambda=-2.51377934D-03 EMin= 2.22832080D-03 Quartic linear search produced a step of -0.18761. Iteration 1 RMS(Cart)= 0.04904417 RMS(Int)= 0.00346435 Iteration 2 RMS(Cart)= 0.00402587 RMS(Int)= 0.00064637 Iteration 3 RMS(Cart)= 0.00004097 RMS(Int)= 0.00064537 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88315 0.00029 -0.00032 0.00251 0.00219 2.88534 R2 2.06711 0.00085 -0.00065 0.00502 0.00437 2.07148 R3 2.07005 0.00058 -0.00117 0.00701 0.00584 2.07589 R4 2.06812 0.00024 -0.00155 0.00794 0.00639 2.07451 R5 2.92210 -0.00036 -0.00022 -0.00075 -0.00097 2.92113 R6 2.98624 -0.00255 -0.00500 0.01385 0.00885 2.99509 R7 2.06814 0.00079 -0.00125 0.00785 0.00660 2.07473 R8 2.06520 0.00081 -0.00132 0.00801 0.00669 2.07189 R9 2.07017 0.00015 -0.00143 0.00740 0.00597 2.07614 R10 2.06741 0.00070 -0.00123 0.00746 0.00622 2.07364 R11 3.28487 -0.00658 -0.02400 0.06006 0.03606 3.32093 R12 2.05839 0.00124 -0.00079 0.00781 0.00702 2.06540 R13 2.05833 0.00051 -0.00069 0.00553 0.00484 2.06318 R14 2.63294 -0.00588 -0.00464 -0.00041 -0.00505 2.62789 R15 2.05122 0.00108 0.00153 -0.00318 -0.00165 2.04957 R16 2.05467 -0.00005 -0.00066 0.00400 0.00334 2.05801 R17 2.05690 0.00039 0.00082 -0.00206 -0.00124 2.05566 R18 2.05660 0.00033 0.00098 -0.00280 -0.00182 2.05479 A1 1.97863 -0.00055 -0.00119 0.00023 -0.00098 1.97765 A2 1.94880 -0.00005 0.00044 -0.00375 -0.00331 1.94549 A3 1.90027 0.00028 0.00062 0.00290 0.00352 1.90379 A4 1.90401 -0.00014 -0.00090 -0.00137 -0.00228 1.90172 A5 1.85408 0.00046 0.00020 0.00349 0.00368 1.85776 A6 1.87273 0.00005 0.00096 -0.00117 -0.00021 1.87252 A7 1.95004 0.00029 0.00367 -0.01371 -0.01011 1.93993 A8 2.00068 -0.00204 -0.00404 0.00880 0.00483 2.00551 A9 1.93161 0.00010 -0.00249 -0.00122 -0.00372 1.92790 A10 1.80503 0.00172 0.00087 0.01076 0.01163 1.81666 A11 1.89235 -0.00038 0.00134 -0.00397 -0.00269 1.88966 A12 1.87706 0.00045 0.00098 -0.00028 0.00076 1.87782 A13 1.95822 0.00049 0.00030 -0.00102 -0.00073 1.95749 A14 1.88432 0.00041 -0.00207 0.01312 0.01105 1.89537 A15 1.94802 0.00026 0.00100 -0.00355 -0.00256 1.94546 A16 1.88195 -0.00036 0.00095 -0.00440 -0.00346 1.87849 A17 1.90914 -0.00067 -0.00112 -0.00172 -0.00285 1.90629 A18 1.87916 -0.00016 0.00099 -0.00235 -0.00137 1.87780 A19 1.80312 0.00071 0.00655 -0.00725 -0.00071 1.80242 A20 1.87978 0.00038 0.00847 -0.01382 -0.00550 1.87428 A21 1.92298 0.00252 0.00451 0.01076 0.01523 1.93821 A22 1.98488 -0.00004 -0.00833 0.01517 0.00714 1.99202 A23 1.91960 -0.00305 -0.00326 -0.01732 -0.02028 1.89933 A24 1.94734 -0.00021 -0.00693 0.01141 0.00483 1.95218 A25 1.49070 -0.01056 0.02427 -0.13142 -0.10730 1.38340 A26 1.79911 0.00500 0.00317 0.03584 0.03800 1.83712 A27 1.84562 0.00485 0.00704 0.01063 0.01681 1.86243 A28 2.08545 0.00055 -0.00898 0.01367 0.00637 2.09182 A29 2.07327 0.00150 -0.00469 0.00705 0.00328 2.07655 A30 2.02321 -0.00172 -0.00591 0.01781 0.01164 2.03484 A31 2.13249 -0.00146 -0.00129 0.00288 -0.00161 2.13088 A32 2.13584 -0.00197 0.00161 -0.01165 -0.01324 2.12260 A33 2.00463 0.00378 0.00160 0.02663 0.02503 2.02966 D1 3.01737 -0.00001 0.00886 -0.01971 -0.01083 3.00654 D2 -1.21974 0.00102 0.00982 -0.00963 0.00021 -1.21953 D3 0.90671 0.00021 0.00640 -0.00452 0.00185 0.90856 D4 -1.10673 -0.00065 0.00709 -0.02430 -0.01718 -1.12391 D5 0.93934 0.00038 0.00805 -0.01422 -0.00614 0.93320 D6 3.06580 -0.00043 0.00463 -0.00911 -0.00451 3.06129 D7 0.95781 -0.00044 0.00894 -0.02616 -0.01721 0.94060 D8 3.00388 0.00060 0.00990 -0.01608 -0.00617 2.99772 D9 -1.15285 -0.00022 0.00648 -0.01097 -0.00453 -1.15738 D10 -3.11639 -0.00055 -0.00003 0.00741 0.00736 -3.10903 D11 -1.04505 -0.00044 -0.00001 0.00982 0.00979 -1.03526 D12 1.01689 -0.00023 0.00048 0.01306 0.01352 1.03042 D13 1.00602 0.00066 0.00226 -0.00253 -0.00026 1.00577 D14 3.07737 0.00077 0.00228 -0.00013 0.00218 3.07954 D15 -1.14387 0.00098 0.00277 0.00312 0.00591 -1.13797 D16 -0.98306 -0.00050 0.00017 -0.00566 -0.00549 -0.98855 D17 1.08828 -0.00039 0.00019 -0.00325 -0.00306 1.08522 D18 -3.13296 -0.00018 0.00068 -0.00000 0.00067 -3.13229 D19 1.03676 -0.00133 0.00439 -0.01162 -0.00723 1.02953 D20 -3.14098 -0.00084 0.00246 -0.00434 -0.00195 3.14025 D21 -1.01331 0.00067 0.00232 0.00742 0.00976 -1.00354 D22 -3.11926 -0.00095 0.00722 -0.01619 -0.00893 -3.12819 D23 -1.01381 -0.00046 0.00529 -0.00891 -0.00366 -1.01747 D24 1.11386 0.00105 0.00515 0.00285 0.00806 1.12192 D25 -1.11917 -0.00041 0.00954 -0.01585 -0.00630 -1.12546 D26 0.98628 0.00008 0.00761 -0.00856 -0.00102 0.98526 D27 3.11395 0.00159 0.00747 0.00320 0.01070 3.12465 D28 2.87210 -0.00019 0.02830 -0.06467 -0.03609 2.83600 D29 -1.33013 -0.00177 0.02583 -0.07835 -0.05308 -1.38321 D30 0.80139 0.00087 0.02399 -0.03621 -0.01183 0.78956 D31 0.83977 -0.00105 0.01845 -0.05107 -0.03253 0.80724 D32 2.92074 -0.00263 0.01598 -0.06475 -0.04952 2.87122 D33 -1.23093 0.00001 0.01413 -0.02261 -0.00827 -1.23920 D34 -1.35866 0.00172 0.03554 -0.06399 -0.02809 -1.38675 D35 0.72231 0.00014 0.03307 -0.07767 -0.04508 0.67723 D36 2.85382 0.00278 0.03123 -0.03553 -0.00383 2.84999 D37 1.45698 0.00107 0.00773 -0.01878 -0.01102 1.44596 D38 -1.52353 -0.00198 -0.02115 -0.16091 -0.18202 -1.70554 D39 -0.33098 0.00122 -0.00811 0.01322 0.00476 -0.32622 D40 2.97169 -0.00183 -0.03698 -0.12892 -0.16623 2.80546 D41 -2.98561 0.00094 0.02861 -0.07815 -0.04925 -3.03486 D42 0.31707 -0.00211 -0.00027 -0.22029 -0.22025 0.09682 Item Value Threshold Converged? Maximum Force 0.010559 0.000450 NO RMS Force 0.001950 0.000300 NO Maximum Displacement 0.275340 0.001800 NO RMS Displacement 0.048781 0.001200 NO Predicted change in Energy=-1.599006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089661 -0.045204 0.032437 2 6 0 -0.096034 0.043759 1.556685 3 6 0 1.342119 0.134767 2.116075 4 1 0 1.358313 0.166427 3.211894 5 1 0 1.897899 -0.758936 1.800764 6 1 0 1.871784 1.011039 1.721463 7 6 0 -0.821479 1.323029 2.147621 8 6 0 -2.456587 1.186301 1.518295 9 6 0 -2.652171 2.095180 2.552468 10 1 0 -2.457738 3.158640 2.431721 11 1 0 -3.018011 1.780039 3.526721 12 1 0 -2.398578 1.538216 0.494030 13 1 0 -2.761565 0.150655 1.661328 14 1 0 -0.755314 1.262055 3.236875 15 1 0 -0.371970 2.241036 1.763954 16 1 0 -0.578795 -0.841618 1.990780 17 1 0 -1.079081 -0.246164 -0.394498 18 1 0 0.316187 0.868880 -0.421947 19 1 0 0.556591 -0.877377 -0.275745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526855 0.000000 3 C 2.534547 1.545794 0.000000 4 H 3.500052 2.206783 1.096397 0.000000 5 H 2.754413 2.163252 1.098644 1.771648 0.000000 6 H 2.795662 2.198884 1.097323 1.788410 1.771943 7 C 2.623284 1.584931 2.468626 2.687358 3.442368 8 C 3.053967 2.622802 3.986631 4.296729 4.777581 9 C 4.183092 3.425457 4.470795 4.498768 5.423484 10 H 4.650695 4.005723 4.866451 4.911644 5.892120 11 H 4.910882 3.928570 4.869042 4.674941 5.795817 12 H 2.837497 2.943527 4.312019 4.835579 5.044222 13 H 3.135398 2.669726 4.128834 4.402034 4.749464 14 H 3.524265 2.177599 2.631766 2.380849 3.631302 15 H 2.881795 2.224214 2.738331 3.065031 3.762113 16 H 2.169939 1.097902 2.158456 2.501931 2.485348 17 H 1.096180 2.203986 3.508603 4.372321 3.734237 18 H 1.098511 2.183056 2.834256 3.845031 3.176797 19 H 1.097784 2.152257 2.713354 3.727722 2.474879 6 7 8 9 10 6 H 0.000000 7 C 2.744561 0.000000 8 C 4.336679 1.757363 0.000000 9 C 4.725686 2.027697 1.390621 0.000000 10 H 4.884815 2.475384 2.173584 1.087810 0.000000 11 H 5.268815 2.633539 2.168293 1.087346 1.847559 12 H 4.474428 2.295193 1.084587 2.147483 2.526641 13 H 4.712940 2.318378 1.089052 2.141792 3.119902 14 H 3.043210 1.092964 2.419418 2.181875 2.672743 15 H 2.559127 1.091786 2.349136 2.417095 2.374518 16 H 3.083862 2.183847 2.803890 3.638566 4.441499 17 H 3.842585 2.998516 2.758307 4.079352 4.634749 18 H 2.652225 2.846614 3.399054 4.377455 4.591414 19 H 3.047079 3.551558 4.068979 5.208747 5.718914 11 12 13 14 15 11 H 0.000000 12 H 3.104736 0.000000 13 H 2.490049 1.849235 0.000000 14 H 2.339255 3.209328 2.782553 0.000000 15 H 3.212694 2.492750 3.176538 1.809656 0.000000 16 H 3.896405 3.348953 2.420255 2.451397 3.097900 17 H 4.820882 2.390516 2.686009 3.945431 3.368247 18 H 5.247768 2.942274 3.785293 3.832712 2.671055 19 H 5.856482 3.893671 3.977344 4.317032 3.840195 16 17 18 19 16 H 0.000000 17 H 2.508865 0.000000 18 H 3.089991 1.786295 0.000000 19 H 2.535254 1.757258 1.768780 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.328032 1.366421 0.190002 2 6 0 0.906065 0.004623 -0.356566 3 6 0 1.943474 -1.084831 -0.001105 4 1 0 1.672941 -2.063830 -0.413973 5 1 0 2.913195 -0.798833 -0.431065 6 1 0 2.075599 -1.174581 1.084531 7 6 0 -0.456952 -0.555582 0.226838 8 6 0 -1.622387 0.685768 -0.208057 9 6 0 -2.470925 -0.380469 0.069340 10 1 0 -2.778283 -0.625722 1.083595 11 1 0 -2.871485 -1.010740 -0.720996 12 1 0 -1.487553 1.473382 0.525300 13 1 0 -1.427236 0.948343 -1.246808 14 1 0 -0.639859 -1.524873 -0.243895 15 1 0 -0.415083 -0.633738 1.315018 16 1 0 0.808251 0.043259 -1.449419 17 1 0 0.689923 2.188621 -0.154111 18 1 0 1.352162 1.368927 1.288246 19 1 0 2.343585 1.594204 -0.159135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9903977 2.0820696 1.6884524 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.9850259868 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.005271 -0.001114 -0.000163 Ang= -0.62 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) = -236.143852068 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122934 0.000422438 -0.001846234 2 6 0.001584310 -0.001431261 0.005250992 3 6 0.000305505 -0.000852225 0.000253718 4 1 0.000427952 0.000461054 -0.001298819 5 1 -0.001525674 0.001720315 0.000437535 6 1 -0.000467281 -0.000901515 0.001064577 7 6 -0.004688369 -0.002678154 -0.004841501 8 6 0.006871471 0.001408719 0.004960124 9 6 -0.000971965 -0.001793027 -0.002520699 10 1 -0.001774199 -0.000148770 -0.001709851 11 1 0.003356811 -0.001803264 0.001377485 12 1 0.001501733 0.000288399 -0.001402037 13 1 -0.002071430 0.002295721 -0.001344852 14 1 0.001901396 0.001158050 -0.000128249 15 1 -0.001807688 -0.000769481 0.001077436 16 1 0.000092568 0.001117233 -0.001167713 17 1 0.000374721 0.000981321 0.000393488 18 1 -0.000819636 -0.001122832 0.000340288 19 1 -0.001167291 0.001647279 0.001104312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006871471 RMS 0.002068568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006227453 RMS 0.001484224 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.56D-04 DEPred=-1.60D-03 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 1.0424D+00 1.1282D+00 Trust test= 5.35D-01 RLast= 3.76D-01 DXMaxT set to 1.04D+00 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00243 0.00251 0.00267 0.00462 Eigenvalues --- 0.02360 0.03296 0.03622 0.04279 0.04594 Eigenvalues --- 0.05021 0.05093 0.05251 0.05321 0.05652 Eigenvalues --- 0.05712 0.06669 0.07471 0.07969 0.08930 Eigenvalues --- 0.09694 0.13058 0.14729 0.15915 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.16052 0.16115 Eigenvalues --- 0.16390 0.17244 0.23145 0.27196 0.28645 Eigenvalues --- 0.28847 0.29248 0.31659 0.31819 0.32020 Eigenvalues --- 0.32089 0.32114 0.32147 0.32164 0.32182 Eigenvalues --- 0.32216 0.32294 0.32811 0.34709 0.34752 Eigenvalues --- 0.46396 RFO step: Lambda=-2.72434154D-03 EMin= 2.23945854D-03 Quartic linear search produced a step of -0.28064. Iteration 1 RMS(Cart)= 0.06588937 RMS(Int)= 0.01035579 Iteration 2 RMS(Cart)= 0.01110547 RMS(Int)= 0.00035325 Iteration 3 RMS(Cart)= 0.00026974 RMS(Int)= 0.00021147 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88534 -0.00011 -0.00061 0.00315 0.00254 2.88787 R2 2.07148 -0.00067 -0.00123 0.00376 0.00253 2.07401 R3 2.07589 -0.00138 -0.00164 0.00345 0.00181 2.07770 R4 2.07451 -0.00225 -0.00179 0.00160 -0.00019 2.07432 R5 2.92113 -0.00098 0.00027 -0.00546 -0.00519 2.91594 R6 2.99509 -0.00440 -0.00248 -0.00660 -0.00908 2.98600 R7 2.07473 -0.00140 -0.00185 0.00446 0.00261 2.07734 R8 2.07189 -0.00128 -0.00188 0.00455 0.00267 2.07456 R9 2.07614 -0.00230 -0.00168 0.00102 -0.00066 2.07548 R10 2.07364 -0.00133 -0.00175 0.00400 0.00226 2.07589 R11 3.32093 -0.00623 -0.01012 -0.00680 -0.01692 3.30401 R12 2.06540 -0.00008 -0.00197 0.00802 0.00605 2.07145 R13 2.06318 -0.00177 -0.00136 0.00205 0.00069 2.06387 R14 2.62789 -0.00465 0.00142 -0.02242 -0.02100 2.60689 R15 2.04957 0.00150 0.00046 0.00593 0.00639 2.05596 R16 2.05801 -0.00178 -0.00094 0.00072 -0.00022 2.05779 R17 2.05566 -0.00027 0.00035 -0.00139 -0.00104 2.05462 R18 2.05479 0.00063 0.00051 -0.00024 0.00027 2.05506 A1 1.97765 -0.00029 0.00027 -0.00521 -0.00496 1.97269 A2 1.94549 0.00040 0.00093 -0.00311 -0.00220 1.94329 A3 1.90379 -0.00058 -0.00099 0.00553 0.00454 1.90834 A4 1.90172 -0.00034 0.00064 -0.00780 -0.00720 1.89452 A5 1.85776 0.00064 -0.00103 0.00912 0.00809 1.86585 A6 1.87252 0.00020 0.00006 0.00253 0.00258 1.87511 A7 1.93993 0.00213 0.00284 -0.00012 0.00291 1.94284 A8 2.00551 -0.00350 -0.00136 -0.01829 -0.01977 1.98574 A9 1.92790 0.00016 0.00104 -0.01177 -0.01078 1.91712 A10 1.81666 0.00103 -0.00326 0.02626 0.02300 1.83966 A11 1.88966 -0.00067 0.00076 0.00277 0.00344 1.89310 A12 1.87782 0.00096 -0.00021 0.00412 0.00361 1.88143 A13 1.95749 0.00063 0.00020 0.00143 0.00163 1.95912 A14 1.89537 -0.00076 -0.00310 0.01149 0.00838 1.90374 A15 1.94546 0.00052 0.00072 -0.00055 0.00016 1.94562 A16 1.87849 0.00016 0.00097 -0.00264 -0.00169 1.87681 A17 1.90629 -0.00075 0.00080 -0.01022 -0.00942 1.89687 A18 1.87780 0.00018 0.00038 0.00059 0.00095 1.87875 A19 1.80242 -0.00292 0.00020 0.00128 0.00150 1.80392 A20 1.87428 -0.00008 0.00154 -0.00320 -0.00172 1.87256 A21 1.93821 0.00223 -0.00427 0.03229 0.02806 1.96626 A22 1.99202 0.00246 -0.00200 0.01555 0.01353 2.00555 A23 1.89933 -0.00057 0.00569 -0.03435 -0.02863 1.87069 A24 1.95218 -0.00111 -0.00136 -0.00828 -0.00972 1.94246 A25 1.38340 -0.00205 0.03011 -0.08328 -0.05284 1.33055 A26 1.83712 0.00088 -0.01067 0.04892 0.03785 1.87497 A27 1.86243 0.00122 -0.00472 0.03398 0.02874 1.89116 A28 2.09182 0.00104 -0.00179 0.00252 0.00121 2.09304 A29 2.07655 -0.00037 -0.00092 -0.00677 -0.00702 2.06953 A30 2.03484 -0.00067 -0.00327 0.00159 -0.00257 2.03227 A31 2.13088 -0.00080 0.00045 -0.01310 -0.01316 2.11772 A32 2.12260 -0.00075 0.00372 -0.02362 -0.02042 2.10218 A33 2.02966 0.00156 -0.00702 0.03548 0.02794 2.05760 D1 3.00654 0.00036 0.00304 0.00915 0.01217 3.01871 D2 -1.21953 0.00085 -0.00006 0.03062 0.03049 -1.18904 D3 0.90856 -0.00031 -0.00052 0.01357 0.01311 0.92167 D4 -1.12391 -0.00000 0.00482 -0.00752 -0.00269 -1.12660 D5 0.93320 0.00050 0.00172 0.01396 0.01563 0.94882 D6 3.06129 -0.00066 0.00127 -0.00310 -0.00175 3.05954 D7 0.94060 0.00012 0.00483 -0.00278 0.00204 0.94265 D8 2.99772 0.00062 0.00173 0.01869 0.02036 3.01808 D9 -1.15738 -0.00054 0.00127 0.00164 0.00298 -1.15440 D10 -3.10903 -0.00122 -0.00207 0.00091 -0.00112 -3.11016 D11 -1.03526 -0.00114 -0.00275 0.00597 0.00327 -1.03199 D12 1.03042 -0.00109 -0.00380 0.01359 0.00984 1.04026 D13 1.00577 0.00116 0.00007 0.00638 0.00643 1.01220 D14 3.07954 0.00124 -0.00061 0.01145 0.01082 3.09036 D15 -1.13797 0.00129 -0.00166 0.01907 0.01739 -1.12058 D16 -0.98855 -0.00014 0.00154 -0.01195 -0.01043 -0.99898 D17 1.08522 -0.00005 0.00086 -0.00688 -0.00604 1.07918 D18 -3.13229 -0.00000 -0.00019 0.00073 0.00053 -3.13175 D19 1.02953 -0.00187 0.00203 -0.03475 -0.03267 0.99686 D20 3.14025 -0.00057 0.00055 -0.01776 -0.01718 3.12306 D21 -1.00354 -0.00062 -0.00274 -0.01016 -0.01284 -1.01638 D22 -3.12819 -0.00053 0.00251 -0.02713 -0.02472 3.13028 D23 -1.01747 0.00077 0.00103 -0.01015 -0.00923 -1.02670 D24 1.12192 0.00072 -0.00226 -0.00255 -0.00488 1.11704 D25 -1.12546 -0.00040 0.00177 -0.01005 -0.00824 -1.13370 D26 0.98526 0.00090 0.00029 0.00694 0.00725 0.99251 D27 3.12465 0.00085 -0.00300 0.01453 0.01160 3.13624 D28 2.83600 -0.00141 0.01013 -0.08321 -0.07310 2.76290 D29 -1.38321 -0.00081 0.01490 -0.10125 -0.08673 -1.46993 D30 0.78956 -0.00046 0.00332 -0.05415 -0.05035 0.73921 D31 0.80724 -0.00070 0.00913 -0.08769 -0.07862 0.72863 D32 2.87122 -0.00011 0.01390 -0.10574 -0.09224 2.77898 D33 -1.23920 0.00025 0.00232 -0.05863 -0.05586 -1.29507 D34 -1.38675 -0.00060 0.00788 -0.06090 -0.05310 -1.43984 D35 0.67723 -0.00001 0.01265 -0.07895 -0.06672 0.61051 D36 2.84999 0.00035 0.00107 -0.03185 -0.03035 2.81965 D37 1.44596 0.00108 0.00309 0.24804 0.25107 1.69703 D38 -1.70554 0.00206 0.05108 0.09317 0.14422 -1.56132 D39 -0.32622 0.00127 -0.00134 0.23727 0.23597 -0.09024 D40 2.80546 0.00225 0.04665 0.08240 0.12913 2.93459 D41 -3.03486 0.00143 0.01382 0.24372 0.25752 -2.77734 D42 0.09682 0.00241 0.06181 0.08885 0.15067 0.24749 Item Value Threshold Converged? Maximum Force 0.006227 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.386178 0.001800 NO RMS Displacement 0.069840 0.001200 NO Predicted change in Energy=-1.929861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107889 -0.056358 0.057612 2 6 0 -0.097346 0.053283 1.581835 3 6 0 1.343540 0.128044 2.128875 4 1 0 1.369944 0.175352 3.225349 5 1 0 1.890738 -0.773883 1.823338 6 1 0 1.882067 0.996672 1.726118 7 6 0 -0.822959 1.344357 2.132658 8 6 0 -2.435342 1.215685 1.468887 9 6 0 -2.592505 2.054658 2.552615 10 1 0 -2.607038 3.135296 2.433699 11 1 0 -2.813654 1.648130 3.536718 12 1 0 -2.407369 1.628389 0.462621 13 1 0 -2.761970 0.180859 1.559628 14 1 0 -0.769719 1.306170 3.226863 15 1 0 -0.387845 2.268629 1.746404 16 1 0 -0.592014 -0.823966 2.022473 17 1 0 -1.109936 -0.234680 -0.353060 18 1 0 0.306561 0.847547 -0.411457 19 1 0 0.518646 -0.903458 -0.250253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528197 0.000000 3 C 2.535899 1.543047 0.000000 4 H 3.503175 2.206576 1.097811 0.000000 5 H 2.761728 2.166796 1.098295 1.771414 0.000000 6 H 2.802268 2.197470 1.098516 1.784525 1.773243 7 C 2.603679 1.580125 2.484582 2.714658 3.456410 8 C 3.004468 2.613458 3.987292 4.318293 4.774829 9 C 4.105453 3.342714 4.402709 4.436820 5.350884 10 H 4.698743 4.064854 4.974289 5.020396 5.990344 11 H 4.725529 3.707215 4.644884 4.446181 5.561756 12 H 2.879239 3.011612 4.369984 4.900212 5.108443 13 H 3.058834 2.667769 4.145123 4.455039 4.756970 14 H 3.512641 2.174380 2.656957 2.420106 3.657121 15 H 2.887206 2.240364 2.779583 3.107879 3.801939 16 H 2.164319 1.099283 2.159633 2.508949 2.491229 17 H 1.097519 2.202744 3.508720 4.372979 3.745864 18 H 1.099472 2.183393 2.836599 3.848244 3.183231 19 H 1.097682 2.156698 2.721158 3.737425 2.489821 6 7 8 9 10 6 H 0.000000 7 C 2.757413 0.000000 8 C 4.330607 1.748408 0.000000 9 C 4.671641 1.952482 1.379508 0.000000 10 H 5.022594 2.545786 2.155284 1.087258 0.000000 11 H 5.074689 2.454899 2.146172 1.087488 1.863063 12 H 4.516055 2.319495 1.087970 2.141040 2.489133 13 H 4.718087 2.332779 1.088937 2.127408 3.084915 14 H 3.062678 1.096164 2.423420 2.082641 2.711191 15 H 2.602073 1.092152 2.319041 2.357178 2.479578 16 H 3.086037 2.183369 2.804370 3.545348 4.461523 17 H 3.845945 2.958802 2.679506 3.985226 4.622129 18 H 2.659639 2.827571 3.345034 4.318266 4.670949 19 H 3.061936 3.539893 4.021475 5.126966 5.769319 11 12 13 14 15 11 H 0.000000 12 H 3.100891 0.000000 13 H 2.462609 1.850543 0.000000 14 H 2.095380 3.229048 2.831088 0.000000 15 H 3.078116 2.477193 3.167039 1.806631 0.000000 16 H 3.652380 3.426762 2.435694 2.453489 3.111598 17 H 4.645213 2.412405 2.561301 3.912264 3.346001 18 H 5.095563 2.956204 3.707496 3.821790 2.675451 19 H 5.652962 3.934464 3.900494 4.316558 3.856229 16 17 18 19 16 H 0.000000 17 H 2.501731 0.000000 18 H 3.086325 1.783560 0.000000 19 H 2.530844 1.763551 1.771153 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.285168 1.376451 0.166294 2 6 0 0.892650 -0.006182 -0.352978 3 6 0 1.955018 -1.064442 0.010967 4 1 0 1.703661 -2.058104 -0.382282 5 1 0 2.919027 -0.770104 -0.425270 6 1 0 2.090947 -1.140417 1.098390 7 6 0 -0.464320 -0.550202 0.246579 8 6 0 -1.619873 0.691426 -0.177667 9 6 0 -2.401085 -0.425903 0.032867 10 1 0 -2.900688 -0.595591 0.983516 11 1 0 -2.620787 -1.106951 -0.785996 12 1 0 -1.562040 1.464815 0.585355 13 1 0 -1.425272 1.005417 -1.202033 14 1 0 -0.651668 -1.529977 -0.207864 15 1 0 -0.446463 -0.615462 1.336632 16 1 0 0.789382 0.021606 -1.447047 17 1 0 0.613435 2.171995 -0.180741 18 1 0 1.314154 1.397783 1.265176 19 1 0 2.290963 1.628093 -0.194202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9814994 2.1370816 1.7194808 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3109678022 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.73D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002785 0.002748 -0.006673 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.142779778 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754372 0.000919615 -0.002863796 2 6 0.001960965 -0.004684453 0.000963596 3 6 0.000883126 0.001629263 0.001986420 4 1 -0.000135672 0.000105136 -0.001913160 5 1 -0.001987739 0.001607856 0.000015898 6 1 -0.000851191 -0.001605657 0.000784148 7 6 -0.004468761 0.006201025 -0.003953090 8 6 0.001461068 -0.006768029 -0.002425028 9 6 -0.011039568 -0.000269317 0.005452192 10 1 0.007781616 0.000871287 0.002568765 11 1 -0.003996186 0.002555029 -0.000700422 12 1 0.000713441 -0.000504265 0.001269874 13 1 0.003291195 0.000268993 -0.001229377 14 1 0.004912917 0.000253940 -0.002295884 15 1 0.002330267 -0.003180265 0.000609161 16 1 0.000154792 0.002412004 -0.000453446 17 1 0.001694771 0.000204703 0.000508058 18 1 -0.000568438 -0.001754854 0.000638723 19 1 -0.001382231 0.001737989 0.001037369 ------------------------------------------------------------------- Cartesian Forces: Max 0.011039568 RMS 0.002983923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008942913 RMS 0.002225469 Search for a local minimum. Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.07D-03 DEPred=-1.93D-03 R=-5.56D-01 Trust test=-5.56D-01 RLast= 5.50D-01 DXMaxT set to 5.21D-01 ITU= -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00243 0.00251 0.00267 0.01972 Eigenvalues --- 0.02373 0.03324 0.03630 0.04263 0.04528 Eigenvalues --- 0.04908 0.05138 0.05202 0.05263 0.05619 Eigenvalues --- 0.05642 0.06386 0.07229 0.08043 0.09439 Eigenvalues --- 0.09748 0.12310 0.15237 0.15954 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16053 0.16134 Eigenvalues --- 0.16207 0.17144 0.22332 0.26801 0.28662 Eigenvalues --- 0.28766 0.29371 0.31748 0.31927 0.32019 Eigenvalues --- 0.32067 0.32122 0.32147 0.32165 0.32182 Eigenvalues --- 0.32243 0.32314 0.33043 0.34716 0.34784 Eigenvalues --- 0.46163 RFO step: Lambda=-1.77112197D-03 EMin= 2.22187059D-03 Quartic linear search produced a step of -0.61113. Iteration 1 RMS(Cart)= 0.05540613 RMS(Int)= 0.00294252 Iteration 2 RMS(Cart)= 0.00406410 RMS(Int)= 0.00036149 Iteration 3 RMS(Cart)= 0.00003206 RMS(Int)= 0.00036031 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88787 0.00061 -0.00155 0.00110 -0.00045 2.88742 R2 2.07401 -0.00177 -0.00155 -0.00248 -0.00403 2.06998 R3 2.07770 -0.00193 -0.00111 -0.00545 -0.00656 2.07114 R4 2.07432 -0.00242 0.00012 -0.00898 -0.00886 2.06546 R5 2.91594 -0.00156 0.00317 -0.00584 -0.00267 2.91327 R6 2.98600 -0.00116 0.00555 -0.02453 -0.01898 2.96703 R7 2.07734 -0.00218 -0.00160 -0.00552 -0.00711 2.07023 R8 2.07456 -0.00191 -0.00163 -0.00496 -0.00659 2.06797 R9 2.07548 -0.00231 0.00040 -0.00905 -0.00865 2.06683 R10 2.07589 -0.00198 -0.00138 -0.00524 -0.00662 2.06928 R11 3.30401 0.00005 0.01034 -0.05385 -0.04351 3.26050 R12 2.07145 -0.00206 -0.00370 -0.00114 -0.00484 2.06661 R13 2.06387 -0.00198 -0.00042 -0.00604 -0.00646 2.05741 R14 2.60689 0.00850 0.01283 -0.00054 0.01230 2.61919 R15 2.05596 -0.00135 -0.00391 0.00728 0.00338 2.05934 R16 2.05779 -0.00135 0.00013 -0.00545 -0.00531 2.05248 R17 2.05462 0.00048 0.00064 0.00086 0.00150 2.05612 R18 2.05506 -0.00077 -0.00016 0.00189 0.00173 2.05678 A1 1.97269 0.00031 0.00303 -0.00423 -0.00119 1.97151 A2 1.94329 0.00037 0.00135 0.00222 0.00359 1.94688 A3 1.90834 -0.00068 -0.00278 -0.00135 -0.00413 1.90421 A4 1.89452 -0.00016 0.00440 -0.00612 -0.00169 1.89284 A5 1.86585 0.00007 -0.00494 0.00691 0.00196 1.86781 A6 1.87511 0.00006 -0.00158 0.00312 0.00155 1.87665 A7 1.94284 0.00138 -0.00178 0.02047 0.01847 1.96131 A8 1.98574 -0.00024 0.01208 -0.03496 -0.02280 1.96294 A9 1.91712 -0.00005 0.00659 -0.00525 0.00108 1.91820 A10 1.83966 -0.00127 -0.01406 0.01024 -0.00366 1.83600 A11 1.89310 0.00012 -0.00210 0.01184 0.00969 1.90280 A12 1.88143 -0.00000 -0.00221 -0.00047 -0.00256 1.87887 A13 1.95912 0.00013 -0.00099 0.00436 0.00337 1.96248 A14 1.90374 -0.00161 -0.00512 -0.00680 -0.01190 1.89184 A15 1.94562 0.00045 -0.00010 0.00458 0.00449 1.95011 A16 1.87681 0.00073 0.00103 0.00279 0.00384 1.88065 A17 1.89687 -0.00012 0.00576 -0.00765 -0.00190 1.89497 A18 1.87875 0.00046 -0.00058 0.00265 0.00208 1.88083 A19 1.80392 -0.00311 -0.00092 -0.00662 -0.00753 1.79638 A20 1.87256 -0.00127 0.00105 -0.00241 -0.00130 1.87125 A21 1.96626 -0.00051 -0.01715 0.01481 -0.00235 1.96391 A22 2.00555 0.00391 -0.00827 0.02801 0.01974 2.02529 A23 1.87069 0.00214 0.01750 -0.01294 0.00451 1.87520 A24 1.94246 -0.00125 0.00594 -0.01846 -0.01254 1.92991 A25 1.33055 0.00894 0.03229 0.03840 0.07030 1.40086 A26 1.87497 -0.00719 -0.02313 -0.01835 -0.04165 1.83332 A27 1.89116 -0.00003 -0.01756 0.02423 0.00689 1.89806 A28 2.09304 -0.00109 -0.00074 0.00394 0.00372 2.09675 A29 2.06953 -0.00084 0.00429 -0.00685 -0.00382 2.06571 A30 2.03227 0.00133 0.00157 -0.01474 -0.01280 2.01947 A31 2.11772 0.00089 0.00804 -0.00442 0.00201 2.11974 A32 2.10218 0.00190 0.01248 0.00077 0.01163 2.11381 A33 2.05760 -0.00253 -0.01707 0.01056 -0.00813 2.04947 D1 3.01871 0.00050 -0.00744 0.04179 0.03442 3.05313 D2 -1.18904 -0.00031 -0.01863 0.04564 0.02700 -1.16205 D3 0.92167 -0.00051 -0.00801 0.01725 0.00922 0.93088 D4 -1.12660 0.00080 0.00164 0.03234 0.03403 -1.09257 D5 0.94882 -0.00001 -0.00955 0.03619 0.02661 0.97544 D6 3.05954 -0.00021 0.00107 0.00780 0.00883 3.06837 D7 0.94265 0.00067 -0.00125 0.03670 0.03551 0.97815 D8 3.01808 -0.00014 -0.01244 0.04055 0.02809 3.04616 D9 -1.15440 -0.00034 -0.00182 0.01217 0.01031 -1.14409 D10 -3.11016 -0.00029 0.00069 -0.01420 -0.01359 -3.12374 D11 -1.03199 -0.00037 -0.00200 -0.01249 -0.01457 -1.04656 D12 1.04026 -0.00056 -0.00601 -0.01076 -0.01687 1.02339 D13 1.01220 0.00001 -0.00393 0.00984 0.00593 1.01813 D14 3.09036 -0.00007 -0.00661 0.01155 0.00495 3.09531 D15 -1.12058 -0.00026 -0.01063 0.01328 0.00265 -1.11792 D16 -0.99898 0.00059 0.00637 -0.00020 0.00625 -0.99273 D17 1.07918 0.00051 0.00369 0.00151 0.00527 1.08445 D18 -3.13175 0.00032 -0.00033 0.00324 0.00297 -3.12878 D19 0.99686 -0.00076 0.01997 -0.03626 -0.01633 0.98053 D20 3.12306 0.00154 0.01050 -0.00861 0.00185 3.12492 D21 -1.01638 -0.00125 0.00785 -0.02405 -0.01625 -1.03264 D22 3.13028 -0.00006 0.01510 -0.02470 -0.00949 3.12079 D23 -1.02670 0.00224 0.00564 0.00295 0.00869 -1.01801 D24 1.11704 -0.00055 0.00298 -0.01248 -0.00941 1.10763 D25 -1.13370 -0.00054 0.00503 -0.00634 -0.00135 -1.13505 D26 0.99251 0.00176 -0.00443 0.02132 0.01684 1.00934 D27 3.13624 -0.00103 -0.00709 0.00588 -0.00127 3.13498 D28 2.76290 -0.00080 0.04468 -0.10636 -0.06114 2.70176 D29 -1.46993 0.00088 0.05300 -0.09144 -0.03852 -1.50845 D30 0.73921 -0.00215 0.03077 -0.10600 -0.07575 0.66346 D31 0.72863 0.00077 0.04804 -0.11316 -0.06454 0.66409 D32 2.77898 0.00246 0.05637 -0.09824 -0.04191 2.73707 D33 -1.29507 -0.00058 0.03414 -0.11281 -0.07914 -1.37421 D34 -1.43984 -0.00195 0.03245 -0.09850 -0.06550 -1.50534 D35 0.61051 -0.00027 0.04078 -0.08358 -0.04287 0.56764 D36 2.81965 -0.00330 0.01854 -0.09814 -0.08010 2.73955 D37 1.69703 -0.00745 -0.15344 -0.05012 -0.20340 1.49363 D38 -1.56132 -0.00506 -0.08814 0.02137 -0.06663 -1.62795 D39 -0.09024 -0.00403 -0.14421 -0.04889 -0.19323 -0.28348 D40 2.93459 -0.00164 -0.07891 0.02260 -0.05646 2.87812 D41 -2.77734 -0.00291 -0.15738 -0.00231 -0.15970 -2.93704 D42 0.24749 -0.00052 -0.09208 0.06918 -0.02293 0.22456 Item Value Threshold Converged? Maximum Force 0.008943 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.290831 0.001800 NO RMS Displacement 0.056640 0.001200 NO Predicted change in Energy=-1.700360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140935 -0.061518 0.070680 2 6 0 -0.090893 0.056835 1.593225 3 6 0 1.352507 0.140759 2.128190 4 1 0 1.390222 0.207555 3.219820 5 1 0 1.884063 -0.767759 1.831101 6 1 0 1.891726 0.995971 1.707584 7 6 0 -0.800351 1.355560 2.117763 8 6 0 -2.389848 1.219250 1.460603 9 6 0 -2.657875 2.022789 2.557656 10 1 0 -2.549790 3.104371 2.509120 11 1 0 -2.967555 1.592060 3.508019 12 1 0 -2.322776 1.657221 0.464987 13 1 0 -2.694723 0.177442 1.497451 14 1 0 -0.729449 1.344838 3.209014 15 1 0 -0.357354 2.264646 1.714454 16 1 0 -0.591865 -0.803263 2.050852 17 1 0 -1.155984 -0.210533 -0.313172 18 1 0 0.287772 0.821950 -0.416051 19 1 0 0.449016 -0.927448 -0.240374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527957 0.000000 3 C 2.550418 1.541634 0.000000 4 H 3.511968 2.205046 1.094322 0.000000 5 H 2.774612 2.153367 1.093718 1.767387 0.000000 6 H 2.815927 2.196778 1.095014 1.777629 1.768066 7 C 2.575556 1.570082 2.471973 2.707592 3.434638 8 C 2.937663 2.579534 3.951461 4.290373 4.727768 9 C 4.106625 3.374092 4.450803 4.485602 5.379985 10 H 4.665986 4.021506 4.914878 4.941693 5.925551 11 H 4.747568 3.781341 4.761632 4.581499 5.649690 12 H 2.805347 2.969084 4.309711 4.845306 5.044233 13 H 2.935066 2.608381 4.096248 4.433310 4.687218 14 H 3.489029 2.162748 2.636765 2.405521 3.632101 15 H 2.856549 2.227135 2.757844 3.090594 3.772670 16 H 2.162083 1.095520 2.162809 2.513346 2.485915 17 H 1.095387 2.200058 3.517980 4.374928 3.761687 18 H 1.095999 2.183112 2.840923 3.848693 3.181983 19 H 1.092992 2.149977 2.750902 3.761256 2.525049 6 7 8 9 10 6 H 0.000000 7 C 2.746785 0.000000 8 C 4.294500 1.725382 0.000000 9 C 4.740870 2.022151 1.386016 0.000000 10 H 4.981453 2.504403 2.163019 1.088052 0.000000 11 H 5.216273 2.585637 2.159779 1.088402 1.859948 12 H 4.443346 2.267255 1.089756 2.150627 2.514808 13 H 4.663653 2.315469 1.086126 2.128543 3.100224 14 H 3.040816 1.093604 2.414465 2.145393 2.626680 15 H 2.582236 1.088734 2.299637 2.462089 2.478590 16 H 3.085985 2.169898 2.769782 3.537204 4.394664 17 H 3.850667 2.913514 2.590941 3.935106 4.571281 18 H 2.666979 2.808730 3.293831 4.354513 4.670955 19 H 3.094429 3.511959 3.944716 5.117191 5.727837 11 12 13 14 15 11 H 0.000000 12 H 3.111275 0.000000 13 H 2.473451 1.842301 0.000000 14 H 2.271485 3.188410 2.855619 0.000000 15 H 3.237653 2.406869 3.141147 1.793938 0.000000 16 H 3.674889 3.400735 2.385382 2.444300 3.095194 17 H 4.597024 2.335688 2.407613 3.873874 3.297816 18 H 5.156408 2.879038 3.601688 3.801216 2.652661 19 H 5.663155 3.854981 3.758180 4.295386 3.828975 16 17 18 19 16 H 0.000000 17 H 2.501633 0.000000 18 H 3.082319 1.777930 0.000000 19 H 2.519638 1.759344 1.765575 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.250276 1.385076 0.149369 2 6 0 0.892982 -0.011805 -0.356317 3 6 0 1.964355 -1.059178 0.006731 4 1 0 1.718231 -2.056553 -0.370371 5 1 0 2.911839 -0.755389 -0.447366 6 1 0 2.118057 -1.123613 1.088987 7 6 0 -0.441021 -0.553607 0.269817 8 6 0 -1.584831 0.671739 -0.139046 9 6 0 -2.439082 -0.411727 -0.007163 10 1 0 -2.843783 -0.701119 0.960477 11 1 0 -2.716075 -1.017550 -0.867902 12 1 0 -1.508044 1.408380 0.660349 13 1 0 -1.364105 1.036005 -1.138176 14 1 0 -0.622334 -1.542482 -0.160558 15 1 0 -0.398647 -0.611035 1.356209 16 1 0 0.765838 0.006595 -1.444279 17 1 0 0.540843 2.152595 -0.178488 18 1 0 1.311356 1.413748 1.243289 19 1 0 2.230754 1.667426 -0.242514 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0099279 2.1421319 1.7247020 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.7266306620 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.70D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000343 0.001592 -0.008695 Ang= 1.01 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.002663 -0.001419 -0.002072 Ang= -0.42 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.145100222 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115391 -0.001018997 -0.000615742 2 6 -0.000010169 0.000509582 0.000303313 3 6 -0.000509808 -0.000198792 -0.000439447 4 1 -0.000581545 -0.000191742 0.000238432 5 1 0.000721603 -0.000639563 -0.000306067 6 1 -0.000026320 0.000119531 -0.000413631 7 6 -0.005582353 -0.000541131 -0.000237395 8 6 0.000934593 0.000382448 -0.003464254 9 6 0.001628475 0.001042864 0.001909691 10 1 0.000285331 -0.000061784 0.000905219 11 1 -0.000218367 0.000645634 -0.000263607 12 1 -0.000833372 -0.000142824 0.002320482 13 1 0.000293839 -0.000431999 -0.000424359 14 1 0.001085599 0.001196504 0.001039946 15 1 -0.000596054 0.000895834 -0.000127142 16 1 0.000442343 -0.000471478 0.000469655 17 1 0.001086883 -0.000732051 -0.000155056 18 1 0.000422618 0.000225803 0.000016369 19 1 0.000341313 -0.000587837 -0.000756409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005582353 RMS 0.001136067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006275581 RMS 0.001381501 Search for a local minimum. Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 DE= -1.25D-03 DEPred=-1.70D-03 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 8.7657D-01 1.4048D+00 Trust test= 7.34D-01 RLast= 4.68D-01 DXMaxT set to 8.77D-01 ITU= 1 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00242 0.00243 0.00288 0.02149 Eigenvalues --- 0.02447 0.03317 0.03714 0.04357 0.04465 Eigenvalues --- 0.04936 0.05190 0.05231 0.05495 0.05635 Eigenvalues --- 0.05698 0.06341 0.07575 0.08017 0.08598 Eigenvalues --- 0.09561 0.12693 0.15921 0.15947 0.16000 Eigenvalues --- 0.16001 0.16002 0.16019 0.16078 0.16182 Eigenvalues --- 0.16918 0.17152 0.24142 0.26177 0.28668 Eigenvalues --- 0.29088 0.31177 0.31757 0.31925 0.32022 Eigenvalues --- 0.32064 0.32136 0.32147 0.32167 0.32182 Eigenvalues --- 0.32268 0.32703 0.34713 0.34788 0.39590 Eigenvalues --- 0.48660 RFO step: Lambda=-1.27262275D-03 EMin= 1.32147450D-03 Quartic linear search produced a step of -0.13180. Iteration 1 RMS(Cart)= 0.09276326 RMS(Int)= 0.00312620 Iteration 2 RMS(Cart)= 0.00579421 RMS(Int)= 0.00014032 Iteration 3 RMS(Cart)= 0.00001962 RMS(Int)= 0.00013995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88742 0.00158 -0.00027 0.00622 0.00594 2.89337 R2 2.06998 -0.00085 0.00020 -0.00332 -0.00312 2.06686 R3 2.07114 0.00034 0.00063 -0.00248 -0.00186 2.06928 R4 2.06546 0.00086 0.00119 -0.00453 -0.00333 2.06212 R5 2.91327 -0.00074 0.00104 -0.00833 -0.00729 2.90597 R6 2.96703 0.00438 0.00370 -0.00458 -0.00088 2.96615 R7 2.07023 0.00036 0.00059 -0.00226 -0.00167 2.06856 R8 2.06797 0.00020 0.00052 -0.00193 -0.00141 2.06655 R9 2.06683 0.00097 0.00123 -0.00460 -0.00337 2.06345 R10 2.06928 0.00024 0.00058 -0.00236 -0.00178 2.06749 R11 3.26050 -0.00242 0.00797 -0.02197 -0.01401 3.24649 R12 2.06661 0.00110 -0.00016 0.00410 0.00394 2.07056 R13 2.05741 0.00055 0.00076 -0.00368 -0.00292 2.05449 R14 2.61919 0.00264 0.00115 -0.00130 -0.00015 2.61904 R15 2.05934 -0.00223 -0.00129 -0.00107 -0.00236 2.05698 R16 2.05248 0.00032 0.00073 -0.00449 -0.00376 2.04872 R17 2.05612 -0.00007 -0.00006 -0.00062 -0.00068 2.05544 R18 2.05678 -0.00042 -0.00026 -0.00052 -0.00078 2.05600 A1 1.97151 0.00079 0.00081 0.00145 0.00226 1.97377 A2 1.94688 -0.00045 -0.00018 -0.00100 -0.00118 1.94570 A3 1.90421 0.00055 -0.00006 0.00028 0.00022 1.90444 A4 1.89284 0.00010 0.00117 -0.00389 -0.00271 1.89013 A5 1.86781 -0.00081 -0.00132 0.00355 0.00222 1.87003 A6 1.87665 -0.00025 -0.00054 -0.00028 -0.00082 1.87583 A7 1.96131 -0.00237 -0.00282 0.00147 -0.00139 1.95992 A8 1.96294 0.00362 0.00561 -0.00842 -0.00277 1.96018 A9 1.91820 -0.00004 0.00128 -0.00183 -0.00048 1.91772 A10 1.83600 -0.00098 -0.00255 0.00791 0.00532 1.84132 A11 1.90280 0.00055 -0.00173 0.00028 -0.00145 1.90135 A12 1.87887 -0.00080 -0.00014 0.00109 0.00104 1.87992 A13 1.96248 -0.00082 -0.00066 0.00054 -0.00012 1.96236 A14 1.89184 0.00051 0.00046 0.00038 0.00084 1.89269 A15 1.95011 -0.00028 -0.00061 0.00173 0.00111 1.95122 A16 1.88065 0.00016 -0.00028 0.00198 0.00169 1.88234 A17 1.89497 0.00060 0.00149 -0.00528 -0.00379 1.89118 A18 1.88083 -0.00013 -0.00040 0.00075 0.00035 1.88119 A19 1.79638 0.00628 0.00080 0.01163 0.01229 1.80867 A20 1.87125 -0.00241 0.00040 -0.01808 -0.01794 1.85332 A21 1.96391 -0.00079 -0.00339 0.02424 0.02099 1.98490 A22 2.02529 -0.00128 -0.00439 0.03679 0.03253 2.05783 A23 1.87520 -0.00217 0.00318 -0.02733 -0.02415 1.85104 A24 1.92991 0.00066 0.00293 -0.02241 -0.01925 1.91066 A25 1.40086 -0.00437 -0.00230 -0.05414 -0.05632 1.34454 A26 1.83332 0.00158 0.00050 0.00354 0.00416 1.83749 A27 1.89806 0.00139 -0.00470 0.03203 0.02700 1.92506 A28 2.09675 0.00028 -0.00065 0.01145 0.01044 2.10719 A29 2.06571 0.00096 0.00143 -0.00195 -0.00002 2.06569 A30 2.01947 -0.00059 0.00203 -0.00133 0.00042 2.01989 A31 2.11974 0.00073 0.00147 -0.00342 -0.00231 2.11742 A32 2.11381 0.00015 0.00116 -0.00850 -0.00770 2.10611 A33 2.04947 -0.00088 -0.00261 0.01271 0.00974 2.05922 D1 3.05313 -0.00047 -0.00614 0.00302 -0.00312 3.05001 D2 -1.16205 -0.00086 -0.00758 0.00837 0.00083 -1.16122 D3 0.93088 0.00046 -0.00294 0.00297 0.00000 0.93089 D4 -1.09257 -0.00009 -0.00413 -0.00176 -0.00590 -1.09847 D5 0.97544 -0.00048 -0.00557 0.00359 -0.00195 0.97348 D6 3.06837 0.00084 -0.00093 -0.00181 -0.00277 3.06559 D7 0.97815 -0.00033 -0.00495 -0.00253 -0.00749 0.97066 D8 3.04616 -0.00072 -0.00639 0.00281 -0.00354 3.04262 D9 -1.14409 0.00061 -0.00175 -0.00259 -0.00436 -1.14846 D10 -3.12374 0.00123 0.00194 0.00292 0.00485 -3.11889 D11 -1.04656 0.00126 0.00149 0.00595 0.00744 -1.03912 D12 1.02339 0.00126 0.00093 0.00815 0.00907 1.03246 D13 1.01813 -0.00119 -0.00163 0.00717 0.00555 1.02368 D14 3.09531 -0.00115 -0.00208 0.01020 0.00813 3.10344 D15 -1.11792 -0.00116 -0.00264 0.01240 0.00976 -1.10816 D16 -0.99273 -0.00002 0.00055 0.00176 0.00231 -0.99043 D17 1.08445 0.00002 0.00010 0.00479 0.00489 1.08934 D18 -3.12878 0.00001 -0.00046 0.00699 0.00652 -3.12226 D19 0.98053 0.00144 0.00646 0.05545 0.06200 1.04253 D20 3.12492 0.00207 0.00202 0.09517 0.09714 -3.06113 D21 -1.03264 0.00077 0.00383 0.06997 0.07372 -0.95891 D22 3.12079 0.00000 0.00451 0.05757 0.06219 -3.10020 D23 -1.01801 0.00063 0.00007 0.09729 0.09733 -0.92067 D24 1.10763 -0.00067 0.00188 0.07209 0.07392 1.18154 D25 -1.13505 -0.00022 0.00126 0.06224 0.06362 -1.07143 D26 1.00934 0.00041 -0.00317 0.10197 0.09876 1.10810 D27 3.13498 -0.00088 -0.00136 0.07676 0.07534 -3.07287 D28 2.70176 -0.00039 0.01769 -0.18000 -0.16241 2.53934 D29 -1.50845 -0.00111 0.01651 -0.17980 -0.16310 -1.67155 D30 0.66346 -0.00010 0.01662 -0.16138 -0.14438 0.51908 D31 0.66409 -0.00097 0.01887 -0.18414 -0.16567 0.49842 D32 2.73707 -0.00168 0.01768 -0.18394 -0.16636 2.57070 D33 -1.37421 -0.00067 0.01779 -0.16552 -0.14764 -1.52185 D34 -1.50534 0.00082 0.01563 -0.15874 -0.14338 -1.64872 D35 0.56764 0.00010 0.01444 -0.15854 -0.14407 0.42356 D36 2.73955 0.00112 0.01456 -0.14012 -0.12535 2.61420 D37 1.49363 -0.00029 -0.00628 -0.00644 -0.01290 1.48074 D38 -1.62795 -0.00017 -0.01023 -0.05479 -0.06519 -1.69314 D39 -0.28348 0.00032 -0.00563 0.02025 0.01471 -0.26877 D40 2.87812 0.00044 -0.00958 -0.02811 -0.03758 2.84054 D41 -2.93704 -0.00097 -0.01289 0.00229 -0.01054 -2.94757 D42 0.22456 -0.00085 -0.01684 -0.04607 -0.06283 0.16173 Item Value Threshold Converged? Maximum Force 0.006276 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.329114 0.001800 NO RMS Displacement 0.093302 0.001200 NO Predicted change in Energy=-8.430000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119253 -0.094641 0.067045 2 6 0 -0.111241 0.079494 1.588192 3 6 0 1.314599 0.149351 2.159903 4 1 0 1.323161 0.250908 3.248717 5 1 0 1.834331 -0.776793 1.906028 6 1 0 1.883653 0.979998 1.731891 7 6 0 -0.809697 1.410823 2.039216 8 6 0 -2.410762 1.252205 1.436848 9 6 0 -2.592374 1.943538 2.624236 10 1 0 -2.493050 3.025748 2.669266 11 1 0 -2.869064 1.417901 3.535754 12 1 0 -2.411427 1.775856 0.482574 13 1 0 -2.697102 0.207198 1.400490 14 1 0 -0.674128 1.474360 3.124630 15 1 0 -0.398669 2.301205 1.569900 16 1 0 -0.643170 -0.752306 2.060832 17 1 0 -1.123104 -0.237313 -0.343057 18 1 0 0.339429 0.762406 -0.437080 19 1 0 0.463779 -0.979213 -0.194461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531103 0.000000 3 C 2.548631 1.537775 0.000000 4 H 3.510413 2.200962 1.093573 0.000000 5 H 2.768335 2.149302 1.091933 1.766431 0.000000 6 H 2.817480 2.193435 1.094071 1.773834 1.766090 7 C 2.575383 1.569618 2.473562 2.712449 3.434281 8 C 2.990213 2.585721 3.951887 4.269385 4.728402 9 C 4.099967 3.271707 4.324251 4.311193 5.245163 10 H 4.705666 3.939816 4.799093 4.753837 5.811031 11 H 4.677733 3.631793 4.583145 4.361079 5.440093 12 H 2.987556 3.064456 4.397979 4.891233 5.154484 13 H 2.917960 2.595808 4.083356 4.424971 4.664514 14 H 3.481161 2.150148 2.577088 2.345506 3.583999 15 H 2.841958 2.240301 2.813159 3.160197 3.817505 16 H 2.163839 1.094636 2.157698 2.506784 2.482454 17 H 1.093735 2.203169 3.515211 4.373032 3.754443 18 H 1.095016 2.184307 2.840971 3.848956 3.177109 19 H 1.091228 2.151595 2.746012 3.755957 2.516236 6 7 8 9 10 6 H 0.000000 7 C 2.744848 0.000000 8 C 4.313136 1.717969 0.000000 9 C 4.664708 1.950377 1.385934 0.000000 10 H 4.921310 2.416324 2.161268 1.087691 0.000000 11 H 5.102352 2.545716 2.154739 1.087987 1.864768 12 H 4.543335 2.263167 1.088508 2.155823 2.520022 13 H 4.657291 2.327871 1.084137 2.126829 3.097686 14 H 2.954041 1.095692 2.431843 2.037201 2.433647 15 H 2.642124 1.087189 2.273020 2.460059 2.473863 16 H 3.081220 2.169637 2.744413 3.374076 4.250405 17 H 3.850693 2.913726 2.654202 3.964807 4.647409 18 H 2.671406 2.805883 3.363787 4.400249 4.774415 19 H 3.092795 3.510460 3.987905 5.082086 5.743125 11 12 13 14 15 11 H 0.000000 12 H 3.107968 0.000000 13 H 2.460635 1.839801 0.000000 14 H 2.233820 3.176408 2.944620 0.000000 15 H 3.278362 2.347224 3.113897 1.782340 0.000000 16 H 3.440900 3.465434 2.361215 2.467928 3.102373 17 H 4.564349 2.528694 2.390610 3.893104 3.260104 18 H 5.148544 3.072468 3.592414 3.770936 2.634513 19 H 5.546936 4.039257 3.733980 4.281498 3.823340 16 17 18 19 16 H 0.000000 17 H 2.504842 0.000000 18 H 3.082112 1.774057 0.000000 19 H 2.522532 1.758037 1.762828 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.300589 1.374481 0.120038 2 6 0 0.865396 -0.017755 -0.345327 3 6 0 1.909133 -1.096886 -0.012399 4 1 0 1.610898 -2.088531 -0.363965 5 1 0 2.846874 -0.834611 -0.506536 6 1 0 2.103184 -1.156420 1.062679 7 6 0 -0.461620 -0.489792 0.347430 8 6 0 -1.605264 0.707800 -0.110030 9 6 0 -2.366052 -0.450014 -0.071529 10 1 0 -2.801626 -0.809683 0.857979 11 1 0 -2.569593 -1.010865 -0.981328 12 1 0 -1.626414 1.415074 0.717114 13 1 0 -1.348211 1.123056 -1.077934 14 1 0 -0.633203 -1.518072 0.010179 15 1 0 -0.420226 -0.466744 1.433586 16 1 0 0.692880 -0.011821 -1.426267 17 1 0 0.611551 2.165231 -0.190118 18 1 0 1.406415 1.418361 1.209044 19 1 0 2.274373 1.608018 -0.313533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8989404 2.1924541 1.7527157 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.5769058101 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.86D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.002854 -0.000592 0.005141 Ang= 0.68 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) = -236.145895235 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0101 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 0.000294444 0.000649117 0.001123781 2 6 0.000928467 0.002291689 0.001004197 3 6 0.000340594 -0.001295434 -0.001112535 4 1 -0.000642201 -0.000421834 0.000961093 5 1 0.001880010 -0.001188292 -0.000216739 6 1 0.000378621 0.000624684 -0.000890545 7 6 -0.005152182 -0.005544169 -0.002079768 8 6 0.000618632 0.001982122 -0.004614567 9 6 -0.000344112 0.002788842 0.001174245 10 1 -0.001328813 -0.000124074 0.001381764 11 1 0.001295720 0.001012364 0.000662260 12 1 -0.000622614 -0.000005554 0.001617970 13 1 0.000616960 -0.001411480 -0.000536731 14 1 0.000888317 0.001094576 0.001943888 15 1 -0.000186531 0.001961543 -0.000288593 16 1 -0.000051231 -0.001030001 0.000894674 17 1 -0.000510354 -0.000464297 -0.000189492 18 1 0.000712000 0.000679925 -0.000083889 19 1 0.000884274 -0.001599727 -0.000751013 ------------------------------------------------------------------- Cartesian Forces: Max 0.005544169 RMS 0.001598993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039006 RMS 0.001211894 Search for a local minimum. Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.95D-04 DEPred=-8.43D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 1.4742D+00 1.5960D+00 Trust test= 9.43D-01 RLast= 5.32D-01 DXMaxT set to 1.47D+00 ITU= 1 1 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00241 0.00249 0.00322 0.02420 Eigenvalues --- 0.02469 0.03126 0.03717 0.04094 0.04450 Eigenvalues --- 0.04819 0.05189 0.05233 0.05311 0.05624 Eigenvalues --- 0.05683 0.06232 0.07486 0.08201 0.08588 Eigenvalues --- 0.10062 0.12870 0.15919 0.15986 0.15996 Eigenvalues --- 0.16000 0.16008 0.16017 0.16074 0.16246 Eigenvalues --- 0.16666 0.18172 0.23239 0.26123 0.28664 Eigenvalues --- 0.28781 0.29639 0.31757 0.31954 0.32041 Eigenvalues --- 0.32064 0.32122 0.32148 0.32162 0.32179 Eigenvalues --- 0.32202 0.32354 0.33409 0.34718 0.34794 Eigenvalues --- 0.48152 RFO step: Lambda=-8.28505160D-04 EMin= 1.65117341D-03 Quartic linear search produced a step of 0.11117. Iteration 1 RMS(Cart)= 0.04144755 RMS(Int)= 0.00076072 Iteration 2 RMS(Cart)= 0.00112707 RMS(Int)= 0.00010992 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00010992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89337 -0.00002 0.00066 0.00202 0.00268 2.89604 R2 2.06686 0.00060 -0.00035 -0.00003 -0.00037 2.06648 R3 2.06928 0.00087 -0.00021 0.00061 0.00040 2.06968 R4 2.06212 0.00195 -0.00037 0.00297 0.00260 2.06472 R5 2.90597 0.00124 -0.00081 0.00090 0.00009 2.90607 R6 2.96615 0.00315 -0.00010 0.00730 0.00721 2.97335 R7 2.06856 0.00119 -0.00019 0.00184 0.00166 2.07022 R8 2.06655 0.00091 -0.00016 0.00098 0.00082 2.06737 R9 2.06345 0.00195 -0.00037 0.00295 0.00257 2.06603 R10 2.06749 0.00102 -0.00020 0.00115 0.00095 2.06845 R11 3.24649 -0.00050 -0.00156 -0.01733 -0.01889 3.22761 R12 2.07056 0.00210 0.00044 0.00659 0.00703 2.07759 R13 2.05449 0.00166 -0.00032 0.00312 0.00279 2.05728 R14 2.61904 0.00464 -0.00002 0.01067 0.01066 2.62969 R15 2.05698 -0.00142 -0.00026 -0.00507 -0.00533 2.05165 R16 2.04872 0.00122 -0.00042 0.00143 0.00101 2.04974 R17 2.05544 -0.00019 -0.00008 -0.00012 -0.00020 2.05524 R18 2.05600 -0.00027 -0.00009 -0.00103 -0.00112 2.05488 A1 1.97377 0.00007 0.00025 0.00140 0.00165 1.97542 A2 1.94570 -0.00051 -0.00013 -0.00315 -0.00328 1.94242 A3 1.90444 0.00042 0.00002 0.00206 0.00209 1.90652 A4 1.89013 0.00038 -0.00030 0.00209 0.00179 1.89192 A5 1.87003 -0.00032 0.00025 -0.00146 -0.00121 1.86881 A6 1.87583 -0.00005 -0.00009 -0.00102 -0.00111 1.87472 A7 1.95992 -0.00211 -0.00015 -0.01033 -0.01053 1.94940 A8 1.96018 0.00027 -0.00031 -0.00030 -0.00056 1.95962 A9 1.91772 0.00073 -0.00005 0.00004 -0.00006 1.91765 A10 1.84132 0.00199 0.00059 0.01638 0.01699 1.85831 A11 1.90135 -0.00019 -0.00016 -0.00530 -0.00553 1.89582 A12 1.87992 -0.00064 0.00012 0.00015 0.00028 1.88019 A13 1.96236 -0.00104 -0.00001 -0.00527 -0.00529 1.95708 A14 1.89269 0.00168 0.00009 0.00888 0.00898 1.90167 A15 1.95122 -0.00056 0.00012 -0.00235 -0.00223 1.94899 A16 1.88234 -0.00031 0.00019 -0.00031 -0.00011 1.88223 A17 1.89118 0.00083 -0.00042 0.00259 0.00216 1.89334 A18 1.88119 -0.00060 0.00004 -0.00348 -0.00344 1.87775 A19 1.80867 0.00504 0.00137 0.03231 0.03332 1.84200 A20 1.85332 -0.00190 -0.00199 -0.00736 -0.00989 1.84343 A21 1.98490 -0.00047 0.00233 0.01205 0.01467 1.99957 A22 2.05783 -0.00080 0.00362 0.01431 0.01778 2.07560 A23 1.85104 -0.00217 -0.00268 -0.02382 -0.02669 1.82435 A24 1.91066 0.00049 -0.00214 -0.02288 -0.02487 1.88579 A25 1.34454 -0.00016 -0.00626 -0.00679 -0.01301 1.33153 A26 1.83749 0.00138 0.00046 0.01437 0.01478 1.85227 A27 1.92506 -0.00148 0.00300 -0.00258 0.00042 1.92548 A28 2.10719 -0.00058 0.00116 -0.01117 -0.00996 2.09723 A29 2.06569 0.00061 -0.00000 0.00845 0.00847 2.07416 A30 2.01989 0.00005 0.00005 -0.00037 -0.00042 2.01947 A31 2.11742 0.00141 -0.00026 0.00671 0.00637 2.12379 A32 2.10611 0.00054 -0.00086 0.00070 -0.00025 2.10586 A33 2.05922 -0.00194 0.00108 -0.00772 -0.00673 2.05249 D1 3.05001 -0.00088 -0.00035 0.00999 0.00965 3.05965 D2 -1.16122 0.00041 0.00009 0.02366 0.02375 -1.13747 D3 0.93089 0.00027 0.00000 0.02368 0.02369 0.95458 D4 -1.09847 -0.00071 -0.00066 0.01139 0.01074 -1.08774 D5 0.97348 0.00057 -0.00022 0.02506 0.02484 0.99832 D6 3.06559 0.00044 -0.00031 0.02508 0.02478 3.09037 D7 0.97066 -0.00080 -0.00083 0.00953 0.00870 0.97936 D8 3.04262 0.00048 -0.00039 0.02320 0.02280 3.06542 D9 -1.14846 0.00034 -0.00049 0.02322 0.02274 -1.12572 D10 -3.11889 0.00036 0.00054 0.02768 0.02819 -3.09070 D11 -1.03912 0.00045 0.00083 0.02992 0.03071 -1.00842 D12 1.03246 0.00045 0.00101 0.02989 0.03086 1.06332 D13 1.02368 -0.00005 0.00062 0.02328 0.02391 1.04759 D14 3.10344 0.00004 0.00090 0.02552 0.02643 3.12987 D15 -1.10816 0.00004 0.00109 0.02549 0.02658 -1.08158 D16 -0.99043 -0.00024 0.00026 0.01722 0.01751 -0.97292 D17 1.08934 -0.00015 0.00054 0.01946 0.02002 1.10936 D18 -3.12226 -0.00015 0.00073 0.01943 0.02017 -3.10209 D19 1.04253 0.00042 0.00689 -0.00712 -0.00010 1.04243 D20 -3.06113 0.00119 0.01080 0.02262 0.03340 -3.02773 D21 -0.95891 0.00022 0.00820 -0.00367 0.00437 -0.95454 D22 -3.10020 -0.00069 0.00691 -0.00913 -0.00208 -3.10228 D23 -0.92067 0.00008 0.01082 0.02061 0.03142 -0.88926 D24 1.18154 -0.00089 0.00822 -0.00569 0.00239 1.18394 D25 -1.07143 -0.00023 0.00707 -0.00709 0.00015 -1.07128 D26 1.10810 0.00054 0.01098 0.02266 0.03364 1.14174 D27 -3.07287 -0.00043 0.00838 -0.00364 0.00462 -3.06825 D28 2.53934 0.00035 -0.01806 -0.04316 -0.06092 2.47842 D29 -1.67155 -0.00044 -0.01813 -0.05768 -0.07557 -1.74713 D30 0.51908 -0.00037 -0.01605 -0.05036 -0.06609 0.45299 D31 0.49842 -0.00045 -0.01842 -0.06484 -0.08343 0.41499 D32 2.57070 -0.00124 -0.01849 -0.07937 -0.09808 2.47262 D33 -1.52185 -0.00117 -0.01641 -0.07204 -0.08860 -1.61045 D34 -1.64872 0.00123 -0.01594 -0.02488 -0.04092 -1.68965 D35 0.42356 0.00044 -0.01602 -0.03941 -0.05557 0.36799 D36 2.61420 0.00051 -0.01393 -0.03208 -0.04609 2.56811 D37 1.48074 0.00171 -0.00143 0.02462 0.02320 1.50394 D38 -1.69314 0.00191 -0.00725 0.01263 0.00541 -1.68773 D39 -0.26877 0.00010 0.00164 0.01020 0.01184 -0.25693 D40 2.84054 0.00030 -0.00418 -0.00178 -0.00596 2.83458 D41 -2.94757 -0.00011 -0.00117 0.01762 0.01643 -2.93114 D42 0.16173 0.00009 -0.00698 0.00564 -0.00137 0.16037 Item Value Threshold Converged? Maximum Force 0.005039 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.159562 0.001800 NO RMS Displacement 0.041341 0.001200 NO Predicted change in Energy=-4.545094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105375 -0.124206 0.073451 2 6 0 -0.112449 0.080973 1.592157 3 6 0 1.313822 0.152612 2.162702 4 1 0 1.317473 0.247796 3.252554 5 1 0 1.846072 -0.766933 1.904943 6 1 0 1.876857 0.990392 1.739369 7 6 0 -0.827863 1.418606 2.010017 8 6 0 -2.425542 1.286361 1.420855 9 6 0 -2.578302 1.924825 2.647845 10 1 0 -2.494285 3.004874 2.744170 11 1 0 -2.833232 1.357802 3.539993 12 1 0 -2.455779 1.860293 0.499768 13 1 0 -2.710173 0.243242 1.334804 14 1 0 -0.666867 1.514520 3.093340 15 1 0 -0.432843 2.312272 1.529899 16 1 0 -0.642142 -0.746228 2.077246 17 1 0 -1.105542 -0.260249 -0.347240 18 1 0 0.373861 0.716630 -0.439243 19 1 0 0.468219 -1.022857 -0.165706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532520 0.000000 3 C 2.540811 1.537824 0.000000 4 H 3.502795 2.197595 1.094007 0.000000 5 H 2.752382 2.156985 1.093294 1.767808 0.000000 6 H 2.819016 2.192271 1.094575 1.775975 1.765376 7 C 2.579253 1.573431 2.492563 2.741744 3.455076 8 C 3.031233 2.613945 3.977257 4.294637 4.764142 9 C 4.115993 3.254950 4.304037 4.284293 5.231878 10 H 4.757180 3.943281 4.793243 4.731747 5.811155 11 H 4.653435 3.581482 4.532932 4.306168 5.392937 12 H 3.105540 3.138549 4.459979 4.941195 5.232853 13 H 2.917363 2.615480 4.109279 4.460910 4.701583 14 H 3.481441 2.148485 2.577598 2.359565 3.596134 15 H 2.857429 2.255044 2.848756 3.208303 3.849106 16 H 2.165693 1.095512 2.154301 2.491891 2.494259 17 H 1.093537 2.205432 3.510497 4.368939 3.747143 18 H 1.095230 2.183380 2.823431 3.839215 3.140632 19 H 1.092603 2.155388 2.741943 3.744367 2.500312 6 7 8 9 10 6 H 0.000000 7 C 2.751750 0.000000 8 C 4.324314 1.707975 0.000000 9 C 4.641867 1.930574 1.391573 0.000000 10 H 4.916771 2.414992 2.170063 1.087585 0.000000 11 H 5.055905 2.523099 2.159180 1.087397 1.860394 12 H 4.589670 2.264078 1.085686 2.152536 2.519700 13 H 4.665056 2.319587 1.084674 2.137566 3.107978 14 H 2.928904 1.099413 2.437664 2.005094 2.383805 15 H 2.669449 1.088666 2.243933 2.450084 2.490721 16 H 3.078208 2.173826 2.782586 3.347958 4.236270 17 H 3.848732 2.907287 2.694543 3.989248 4.706001 18 H 2.660882 2.817053 3.408991 4.439044 4.857616 19 H 3.109138 3.517718 4.027843 5.087847 5.785017 11 12 13 14 15 11 H 0.000000 12 H 3.104503 0.000000 13 H 2.473912 1.837622 0.000000 14 H 2.217475 3.169603 2.980553 0.000000 15 H 3.273126 2.314675 3.083047 1.770741 0.000000 16 H 3.371564 3.545655 2.409777 2.478718 3.114132 17 H 4.551217 2.652783 2.378575 3.896131 3.254848 18 H 5.150812 3.193206 3.589235 3.768141 2.659768 19 H 5.504482 4.159948 3.735869 4.283467 3.848386 16 17 18 19 16 H 0.000000 17 H 2.515760 0.000000 18 H 3.083007 1.775216 0.000000 19 H 2.517987 1.758195 1.763389 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.327794 1.367087 0.101912 2 6 0 0.864107 -0.024092 -0.343322 3 6 0 1.904207 -1.105161 -0.005115 4 1 0 1.603527 -2.093439 -0.365321 5 1 0 2.852499 -0.848055 -0.484626 6 1 0 2.085107 -1.168902 1.072525 7 6 0 -0.475637 -0.459027 0.357823 8 6 0 -1.627950 0.721326 -0.085033 9 6 0 -2.351273 -0.467401 -0.099383 10 1 0 -2.814723 -0.864984 0.800608 11 1 0 -2.510484 -1.008377 -1.029130 12 1 0 -1.706962 1.397789 0.760466 13 1 0 -1.354557 1.178876 -1.029714 14 1 0 -0.641686 -1.503377 0.057041 15 1 0 -0.450219 -0.421276 1.445537 16 1 0 0.691810 -0.030675 -1.425180 17 1 0 0.643980 2.165584 -0.199127 18 1 0 1.457394 1.414281 1.188422 19 1 0 2.296828 1.586162 -0.352795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8902583 2.1818139 1.7451285 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2620573344 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.95D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000756 0.000986 0.001271 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -236.146439430 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167678 0.000915932 0.001075116 2 6 0.000748052 0.000975075 -0.000124209 3 6 -0.000065227 -0.000013971 -0.000089586 4 1 -0.000100555 -0.000157236 0.000837878 5 1 0.000559434 -0.000603032 -0.000084724 6 1 0.000331033 0.000543966 -0.000501438 7 6 -0.001417645 -0.003154154 -0.003064470 8 6 0.000724798 0.002001063 -0.000338853 9 6 -0.001096818 -0.000579130 -0.000040902 10 1 -0.000698464 -0.000125456 0.000525132 11 1 0.000998007 0.000434999 0.000798644 12 1 -0.000198425 0.000375137 -0.000291190 13 1 0.000278410 -0.000927690 0.000240456 14 1 -0.000360726 0.000645307 0.001339351 15 1 0.001328693 0.000451957 -0.000256284 16 1 -0.000804546 -0.000319040 0.000533896 17 1 -0.000876951 -0.000105056 -0.000273018 18 1 0.000366675 0.000530589 -0.000193628 19 1 0.000451933 -0.000889261 -0.000092170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154154 RMS 0.000886125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365132 RMS 0.000528663 Search for a local minimum. Step number 11 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -5.44D-04 DEPred=-4.55D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.4793D+00 7.5775D-01 Trust test= 1.20D+00 RLast= 2.53D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00244 0.00250 0.00322 0.02274 Eigenvalues --- 0.02436 0.03235 0.03696 0.04269 0.04564 Eigenvalues --- 0.04737 0.05149 0.05174 0.05270 0.05626 Eigenvalues --- 0.05644 0.06250 0.07335 0.08238 0.09358 Eigenvalues --- 0.10355 0.12917 0.15674 0.15984 0.15999 Eigenvalues --- 0.16003 0.16019 0.16035 0.16050 0.16168 Eigenvalues --- 0.16976 0.17517 0.23277 0.26083 0.28666 Eigenvalues --- 0.28959 0.30678 0.31569 0.31777 0.32008 Eigenvalues --- 0.32062 0.32141 0.32148 0.32170 0.32188 Eigenvalues --- 0.32239 0.32501 0.33815 0.34729 0.34909 Eigenvalues --- 0.46023 RFO step: Lambda=-7.01848119D-04 EMin= 1.13323891D-03 Quartic linear search produced a step of 0.45826. Iteration 1 RMS(Cart)= 0.09709129 RMS(Int)= 0.00430171 Iteration 2 RMS(Cart)= 0.00640828 RMS(Int)= 0.00012691 Iteration 3 RMS(Cart)= 0.00002065 RMS(Int)= 0.00012645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89604 -0.00058 0.00123 -0.00075 0.00048 2.89652 R2 2.06648 0.00092 -0.00017 0.00285 0.00268 2.06916 R3 2.06968 0.00066 0.00019 0.00158 0.00176 2.07145 R4 2.06472 0.00099 0.00119 0.00267 0.00386 2.06858 R5 2.90607 0.00072 0.00004 0.00117 0.00121 2.90728 R6 2.97335 -0.00083 0.00330 -0.00657 -0.00327 2.97009 R7 2.07022 0.00087 0.00076 0.00294 0.00370 2.07392 R8 2.06737 0.00082 0.00037 0.00260 0.00298 2.07035 R9 2.06603 0.00080 0.00118 0.00184 0.00302 2.06904 R10 2.06845 0.00078 0.00044 0.00232 0.00276 2.07121 R11 3.22761 -0.00040 -0.00865 -0.02019 -0.02885 3.19876 R12 2.07759 0.00132 0.00322 0.00763 0.01085 2.08844 R13 2.05728 0.00097 0.00128 0.00342 0.00470 2.06198 R14 2.62969 0.00109 0.00488 0.00268 0.00757 2.63726 R15 2.05165 0.00045 -0.00244 0.00076 -0.00168 2.04996 R16 2.04974 0.00080 0.00046 0.00191 0.00237 2.05211 R17 2.05524 -0.00013 -0.00009 -0.00002 -0.00011 2.05513 R18 2.05488 0.00019 -0.00051 0.00049 -0.00002 2.05486 A1 1.97542 -0.00007 0.00076 -0.00073 0.00003 1.97545 A2 1.94242 -0.00012 -0.00150 -0.00181 -0.00331 1.93911 A3 1.90652 -0.00014 0.00096 -0.00048 0.00048 1.90700 A4 1.89192 0.00013 0.00082 0.00020 0.00102 1.89294 A5 1.86881 0.00008 -0.00056 0.00175 0.00120 1.87001 A6 1.87472 0.00013 -0.00051 0.00131 0.00080 1.87552 A7 1.94940 -0.00003 -0.00482 0.00243 -0.00234 1.94705 A8 1.95962 -0.00049 -0.00026 -0.01191 -0.01218 1.94744 A9 1.91765 0.00027 -0.00003 0.00060 0.00047 1.91813 A10 1.85831 0.00054 0.00779 0.01216 0.01997 1.87828 A11 1.89582 -0.00004 -0.00253 0.00397 0.00143 1.89725 A12 1.88019 -0.00024 0.00013 -0.00691 -0.00687 1.87333 A13 1.95708 -0.00015 -0.00242 -0.00124 -0.00366 1.95342 A14 1.90167 0.00033 0.00412 0.00342 0.00755 1.90921 A15 1.94899 -0.00022 -0.00102 -0.00088 -0.00191 1.94708 A16 1.88223 -0.00013 -0.00005 -0.00096 -0.00100 1.88123 A17 1.89334 0.00025 0.00099 0.00114 0.00212 1.89545 A18 1.87775 -0.00008 -0.00158 -0.00153 -0.00310 1.87465 A19 1.84200 0.00082 0.01527 0.01693 0.03173 1.87373 A20 1.84343 -0.00002 -0.00453 -0.00589 -0.01086 1.83257 A21 1.99957 -0.00055 0.00672 0.01175 0.01868 2.01826 A22 2.07560 -0.00092 0.00815 0.00124 0.00921 2.08481 A23 1.82435 0.00060 -0.01223 -0.00444 -0.01715 1.80720 A24 1.88579 0.00000 -0.01140 -0.01745 -0.02871 1.85708 A25 1.33153 0.00082 -0.00596 -0.00779 -0.01373 1.31780 A26 1.85227 0.00061 0.00677 0.01480 0.02149 1.87376 A27 1.92548 -0.00134 0.00019 -0.00329 -0.00313 1.92235 A28 2.09723 0.00032 -0.00456 0.00205 -0.00237 2.09486 A29 2.07416 -0.00067 0.00388 -0.00520 -0.00139 2.07277 A30 2.01947 0.00030 -0.00019 0.00076 0.00047 2.01994 A31 2.12379 0.00034 0.00292 0.00179 0.00462 2.12841 A32 2.10586 0.00067 -0.00011 0.00263 0.00243 2.10830 A33 2.05249 -0.00099 -0.00308 -0.00501 -0.00818 2.04431 D1 3.05965 -0.00006 0.00442 0.02821 0.03264 3.09229 D2 -1.13747 0.00027 0.01088 0.03729 0.04817 -1.08930 D3 0.95458 -0.00017 0.01086 0.02121 0.03205 0.98663 D4 -1.08774 -0.00003 0.00492 0.02658 0.03150 -1.05623 D5 0.99832 0.00030 0.01138 0.03566 0.04704 1.04536 D6 3.09037 -0.00014 0.01135 0.01957 0.03092 3.12129 D7 0.97936 -0.00002 0.00399 0.02679 0.03078 1.01014 D8 3.06542 0.00031 0.01045 0.03587 0.04632 3.11174 D9 -1.12572 -0.00013 0.01042 0.01979 0.03020 -1.09552 D10 -3.09070 -0.00014 0.01292 0.00803 0.02096 -3.06974 D11 -1.00842 -0.00017 0.01407 0.00832 0.02239 -0.98602 D12 1.06332 -0.00020 0.01414 0.00809 0.02223 1.08555 D13 1.04759 0.00013 0.01096 0.01319 0.02416 1.07175 D14 3.12987 0.00009 0.01211 0.01348 0.02560 -3.12771 D15 -1.08158 0.00007 0.01218 0.01325 0.02544 -1.05614 D16 -0.97292 0.00015 0.00802 0.01300 0.02101 -0.95191 D17 1.10936 0.00011 0.00918 0.01329 0.02245 1.13181 D18 -3.10209 0.00009 0.00925 0.01306 0.02229 -3.07980 D19 1.04243 0.00051 -0.00004 0.01727 0.01748 1.05991 D20 -3.02773 -0.00013 0.01530 0.02488 0.04023 -2.98750 D21 -0.95454 -0.00045 0.00200 0.00599 0.00781 -0.94673 D22 -3.10228 0.00055 -0.00095 0.02120 0.02046 -3.08182 D23 -0.88926 -0.00009 0.01440 0.02882 0.04321 -0.84605 D24 1.18394 -0.00042 0.00110 0.00992 0.01079 1.19472 D25 -1.07128 0.00065 0.00007 0.02855 0.02880 -1.04248 D26 1.14174 0.00001 0.01542 0.03616 0.05156 1.19329 D27 -3.06825 -0.00032 0.00212 0.01727 0.01913 -3.04912 D28 2.47842 -0.00058 -0.02792 -0.15579 -0.18337 2.29505 D29 -1.74713 -0.00017 -0.03463 -0.15700 -0.19143 -1.93856 D30 0.45299 -0.00023 -0.03029 -0.14824 -0.17824 0.27475 D31 0.41499 -0.00063 -0.03823 -0.16206 -0.20037 0.21462 D32 2.47262 -0.00021 -0.04495 -0.16327 -0.20843 2.26420 D33 -1.61045 -0.00027 -0.04060 -0.15450 -0.19524 -1.80569 D34 -1.68965 -0.00053 -0.01875 -0.13656 -0.15537 -1.84502 D35 0.36799 -0.00011 -0.02546 -0.13777 -0.16343 0.20456 D36 2.56811 -0.00017 -0.02112 -0.12900 -0.15025 2.41786 D37 1.50394 0.00105 0.01063 0.03007 0.04071 1.54465 D38 -1.68773 0.00137 0.00248 0.01563 0.01812 -1.66962 D39 -0.25693 -0.00007 0.00543 0.01736 0.02278 -0.23415 D40 2.83458 0.00025 -0.00273 0.00292 0.00019 2.83477 D41 -2.93114 -0.00000 0.00753 0.02288 0.03040 -2.90074 D42 0.16037 0.00031 -0.00063 0.00844 0.00780 0.16817 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.372698 0.001800 NO RMS Displacement 0.097734 0.001200 NO Predicted change in Energy=-4.408297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105443 -0.169400 0.094602 2 6 0 -0.121457 0.102808 1.602924 3 6 0 1.302846 0.166532 2.181006 4 1 0 1.297318 0.288679 3.269744 5 1 0 1.830249 -0.765146 1.951650 6 1 0 1.880134 0.987254 1.740044 7 6 0 -0.831829 1.464406 1.937097 8 6 0 -2.427207 1.350975 1.382869 9 6 0 -2.543826 1.836318 2.686126 10 1 0 -2.519043 2.900636 2.908232 11 1 0 -2.731292 1.160578 3.517173 12 1 0 -2.526164 2.027600 0.540750 13 1 0 -2.682115 0.313754 1.186815 14 1 0 -0.640823 1.630166 3.012926 15 1 0 -0.442078 2.340513 1.416381 16 1 0 -0.675921 -0.690772 2.119877 17 1 0 -1.107181 -0.268991 -0.336130 18 1 0 0.426618 0.623388 -0.443888 19 1 0 0.423126 -1.108573 -0.097276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532772 0.000000 3 C 2.539530 1.538467 0.000000 4 H 3.501300 2.196761 1.095582 0.000000 5 H 2.747808 2.164281 1.094890 1.769726 0.000000 6 H 2.826279 2.192582 1.096036 1.779793 1.765835 7 C 2.567440 1.571702 2.510140 2.773364 3.472431 8 C 3.059700 2.631127 3.994149 4.308231 4.788258 9 C 4.084681 3.169583 4.223768 4.182127 5.141946 10 H 4.813221 3.908975 4.755104 4.638710 5.767959 11 H 4.514191 3.405064 4.364371 4.129301 5.192969 12 H 3.299355 3.258167 4.562382 5.009019 5.363619 13 H 2.840001 2.602809 4.109745 4.491671 4.702173 14 H 3.470113 2.142584 2.571412 2.371062 3.601392 15 H 2.856586 2.268241 2.890606 3.266569 3.885241 16 H 2.167720 1.097470 2.157365 2.484993 2.512910 17 H 1.094955 2.206765 3.511963 4.369775 3.756142 18 H 1.096163 2.181932 2.804739 3.828996 3.104321 19 H 1.094645 2.157475 2.755063 3.748779 2.509190 6 7 8 9 10 6 H 0.000000 7 C 2.760661 0.000000 8 C 4.337403 1.692710 0.000000 9 C 4.602978 1.905334 1.395577 0.000000 10 H 4.937454 2.419204 2.176376 1.087528 0.000000 11 H 4.945046 2.489359 2.164248 1.087385 1.855710 12 H 4.683598 2.266659 1.084794 2.153959 2.523333 13 H 4.644759 2.304448 1.085930 2.141322 3.111563 14 H 2.896341 1.105155 2.434379 1.941834 2.269971 15 H 2.707164 1.091152 2.218343 2.506753 2.617851 16 H 3.081146 2.168527 2.789071 3.193101 4.113006 17 H 3.848728 2.871941 2.705867 3.953518 4.750344 18 H 2.648522 2.821363 3.465652 4.482380 5.009939 19 H 3.145014 3.511953 4.045320 5.022203 5.810611 11 12 13 14 15 11 H 0.000000 12 H 3.106911 0.000000 13 H 2.479939 1.838202 0.000000 14 H 2.201099 3.134345 3.038831 0.000000 15 H 3.323563 2.282117 3.029557 1.758707 0.000000 16 H 3.099111 3.647820 2.429916 2.487071 3.120621 17 H 4.419202 2.838443 2.267018 3.878203 3.212968 18 H 5.094209 3.414710 3.524101 3.755342 2.676518 19 H 5.306943 4.352123 3.648894 4.278555 3.864703 16 17 18 19 16 H 0.000000 17 H 2.529002 0.000000 18 H 3.084720 1.777777 0.000000 19 H 2.509627 1.761757 1.766307 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.335512 1.366647 0.051466 2 6 0 0.844038 -0.033572 -0.332240 3 6 0 1.889629 -1.111216 0.002876 4 1 0 1.575298 -2.105048 -0.334455 5 1 0 2.832923 -0.870758 -0.498283 6 1 0 2.092012 -1.155134 1.079169 7 6 0 -0.483010 -0.407372 0.422389 8 6 0 -1.655780 0.727934 -0.025896 9 6 0 -2.286500 -0.506895 -0.184090 10 1 0 -2.822211 -0.988071 0.630895 11 1 0 -2.316868 -0.996252 -1.154664 12 1 0 -1.866491 1.337295 0.846490 13 1 0 -1.334370 1.267756 -0.911634 14 1 0 -0.648181 -1.476803 0.197885 15 1 0 -0.447744 -0.322645 1.509675 16 1 0 0.630585 -0.072777 -1.408038 17 1 0 0.631722 2.160117 -0.220588 18 1 0 1.535296 1.433771 1.127176 19 1 0 2.274693 1.575392 -0.470658 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8173494 2.2108628 1.7659039 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.6500396523 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003374 0.001167 -0.002143 Ang= 0.48 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) = -236.146872260 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533024 -0.000568087 0.000183547 2 6 -0.000032535 0.002518946 -0.000098425 3 6 -0.000252740 -0.000202659 0.000110018 4 1 0.000212484 0.000096439 0.000007220 5 1 -0.000377276 0.000278208 0.000203392 6 1 -0.000150626 0.000012967 0.000075663 7 6 0.002235568 -0.006875994 -0.002392429 8 6 -0.000057273 0.001052370 0.000918742 9 6 -0.000482726 0.000826746 -0.000153599 10 1 -0.000803558 0.000133018 -0.000262134 11 1 0.001096044 -0.000218539 0.000485386 12 1 -0.000780567 0.000565586 -0.000516133 13 1 0.000388760 0.000262411 0.000346472 14 1 -0.000942140 0.001250029 0.000571295 15 1 -0.000084901 0.000499565 0.000956643 16 1 -0.000357977 0.000013387 -0.000049248 17 1 0.000199274 0.000041487 -0.000232975 18 1 -0.000168263 -0.000027090 -0.000117837 19 1 -0.000174572 0.000341210 -0.000035600 ------------------------------------------------------------------- Cartesian Forces: Max 0.006875994 RMS 0.001158279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002438589 RMS 0.000613190 Search for a local minimum. Step number 12 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -4.33D-04 DEPred=-4.41D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 2.4793D+00 1.7273D+00 Trust test= 9.82D-01 RLast= 5.76D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00101 0.00248 0.00288 0.00400 0.02004 Eigenvalues --- 0.02449 0.03246 0.03683 0.03910 0.04377 Eigenvalues --- 0.04732 0.05098 0.05178 0.05295 0.05611 Eigenvalues --- 0.05634 0.06272 0.07081 0.08153 0.09128 Eigenvalues --- 0.10544 0.12929 0.15709 0.15984 0.16001 Eigenvalues --- 0.16017 0.16029 0.16040 0.16065 0.16221 Eigenvalues --- 0.17021 0.17490 0.23840 0.26795 0.28668 Eigenvalues --- 0.29207 0.30786 0.31638 0.31795 0.32015 Eigenvalues --- 0.32096 0.32148 0.32151 0.32172 0.32190 Eigenvalues --- 0.32338 0.33138 0.33542 0.34723 0.34823 Eigenvalues --- 0.46145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-7.71426864D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68388 -0.68388 Iteration 1 RMS(Cart)= 0.09104249 RMS(Int)= 0.00351699 Iteration 2 RMS(Cart)= 0.00545368 RMS(Int)= 0.00032748 Iteration 3 RMS(Cart)= 0.00001925 RMS(Int)= 0.00032714 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89652 0.00024 0.00033 -0.00032 0.00001 2.89653 R2 2.06916 -0.00009 0.00183 0.00112 0.00295 2.07212 R3 2.07145 -0.00004 0.00121 0.00012 0.00133 2.07277 R4 2.06858 -0.00037 0.00264 0.00007 0.00271 2.07129 R5 2.90728 -0.00037 0.00083 0.00044 0.00127 2.90855 R6 2.97009 -0.00244 -0.00223 -0.01581 -0.01805 2.95204 R7 2.07392 0.00015 0.00253 0.00162 0.00415 2.07807 R8 2.07035 0.00002 0.00204 0.00074 0.00278 2.07313 R9 2.06904 -0.00046 0.00206 -0.00061 0.00145 2.07049 R10 2.07121 -0.00010 0.00189 0.00032 0.00221 2.07342 R11 3.19876 0.00016 -0.01973 -0.03226 -0.05199 3.14677 R12 2.08844 0.00058 0.00742 0.00525 0.01267 2.10111 R13 2.06198 -0.00009 0.00321 0.00228 0.00549 2.06747 R14 2.63726 0.00034 0.00517 0.00667 0.01184 2.64910 R15 2.04996 0.00082 -0.00115 0.00360 0.00245 2.05242 R16 2.05211 -0.00040 0.00162 0.00052 0.00214 2.05425 R17 2.05513 0.00006 -0.00007 0.00129 0.00121 2.05634 R18 2.05486 0.00032 -0.00002 0.00186 0.00185 2.05671 A1 1.97545 0.00034 0.00002 0.00153 0.00155 1.97699 A2 1.93911 0.00009 -0.00226 -0.00030 -0.00257 1.93655 A3 1.90700 0.00008 0.00033 0.00086 0.00119 1.90819 A4 1.89294 -0.00029 0.00070 -0.00144 -0.00074 1.89220 A5 1.87001 -0.00017 0.00082 -0.00137 -0.00055 1.86946 A6 1.87552 -0.00008 0.00055 0.00064 0.00118 1.87671 A7 1.94705 -0.00005 -0.00160 0.00324 0.00172 1.94877 A8 1.94744 0.00072 -0.00833 -0.00103 -0.00944 1.93800 A9 1.91813 -0.00011 0.00032 0.00178 0.00195 1.92008 A10 1.87828 -0.00060 0.01366 0.00108 0.01477 1.89305 A11 1.89725 0.00019 0.00098 0.00213 0.00316 1.90041 A12 1.87333 -0.00017 -0.00470 -0.00755 -0.01235 1.86098 A13 1.95342 0.00033 -0.00250 0.00093 -0.00158 1.95184 A14 1.90921 -0.00018 0.00516 -0.00127 0.00390 1.91311 A15 1.94708 -0.00014 -0.00131 -0.00100 -0.00231 1.94477 A16 1.88123 -0.00008 -0.00068 -0.00039 -0.00107 1.88016 A17 1.89545 -0.00013 0.00145 0.00075 0.00219 1.89764 A18 1.87465 0.00019 -0.00212 0.00102 -0.00110 1.87355 A19 1.87373 0.00239 0.02170 0.03397 0.05487 1.92859 A20 1.83257 0.00024 -0.00742 0.01064 0.00368 1.83626 A21 2.01826 -0.00051 0.01278 0.00793 0.02025 2.03850 A22 2.08481 -0.00205 0.00630 -0.03326 -0.02771 2.05710 A23 1.80720 -0.00019 -0.01173 0.00559 -0.00806 1.79914 A24 1.85708 -0.00005 -0.01963 -0.02617 -0.04623 1.81085 A25 1.31780 -0.00006 -0.00939 0.03908 0.02975 1.34754 A26 1.87376 0.00137 0.01470 0.02360 0.03881 1.91257 A27 1.92235 -0.00118 -0.00214 -0.01580 -0.01796 1.90439 A28 2.09486 -0.00025 -0.00162 -0.01588 -0.01863 2.07623 A29 2.07277 0.00011 -0.00095 -0.00206 -0.00313 2.06964 A30 2.01994 0.00005 0.00032 -0.00407 -0.00413 2.01581 A31 2.12841 -0.00035 0.00316 -0.00037 0.00274 2.13115 A32 2.10830 0.00033 0.00167 0.00886 0.01047 2.11877 A33 2.04431 0.00004 -0.00560 -0.00807 -0.01372 2.03059 D1 3.09229 0.00017 0.02232 0.01644 0.03878 3.13107 D2 -1.08930 -0.00014 0.03294 0.01935 0.05230 -1.03700 D3 0.98663 0.00004 0.02192 0.01044 0.03234 1.01897 D4 -1.05623 0.00011 0.02155 0.01545 0.03701 -1.01922 D5 1.04536 -0.00020 0.03217 0.01835 0.05053 1.09589 D6 3.12129 -0.00002 0.02115 0.00945 0.03057 -3.13132 D7 1.01014 0.00011 0.02105 0.01659 0.03766 1.04780 D8 3.11174 -0.00020 0.03168 0.01950 0.05118 -3.12027 D9 -1.09552 -0.00002 0.02065 0.01059 0.03122 -1.06430 D10 -3.06974 0.00012 0.01433 -0.01110 0.00327 -3.06647 D11 -0.98602 0.00012 0.01532 -0.01184 0.00351 -0.98251 D12 1.08555 0.00015 0.01520 -0.01201 0.00323 1.08878 D13 1.07175 -0.00034 0.01653 -0.01258 0.00395 1.07570 D14 -3.12771 -0.00034 0.01751 -0.01333 0.00419 -3.12352 D15 -1.05614 -0.00031 0.01740 -0.01350 0.00390 -1.05224 D16 -0.95191 0.00008 0.01437 -0.00538 0.00895 -0.94296 D17 1.13181 0.00007 0.01535 -0.00612 0.00919 1.14100 D18 -3.07980 0.00011 0.01524 -0.00630 0.00890 -3.07090 D19 1.05991 0.00097 0.01195 0.10310 0.11531 1.17522 D20 -2.98750 0.00006 0.02751 0.08953 0.11745 -2.87005 D21 -0.94673 -0.00011 0.00534 0.06869 0.07362 -0.87311 D22 -3.08182 0.00096 0.01399 0.10722 0.12139 -2.96043 D23 -0.84605 0.00005 0.02955 0.09365 0.12353 -0.72252 D24 1.19472 -0.00013 0.00738 0.07281 0.07969 1.27442 D25 -1.04248 0.00079 0.01970 0.10637 0.12616 -0.91632 D26 1.19329 -0.00013 0.03526 0.09281 0.12830 1.32160 D27 -3.04912 -0.00030 0.01308 0.07197 0.08446 -2.96466 D28 2.29505 0.00049 -0.12540 0.00928 -0.11656 2.17849 D29 -1.93856 0.00004 -0.13092 -0.00200 -0.13280 -2.07136 D30 0.27475 0.00026 -0.12190 -0.00129 -0.12324 0.15151 D31 0.21462 -0.00041 -0.13703 -0.01038 -0.14732 0.06730 D32 2.26420 -0.00086 -0.14254 -0.02167 -0.16357 2.10063 D33 -1.80569 -0.00064 -0.13352 -0.02095 -0.15400 -1.95969 D34 -1.84502 0.00097 -0.10626 0.03798 -0.06887 -1.91389 D35 0.20456 0.00051 -0.11177 0.02669 -0.08511 0.11945 D36 2.41786 0.00074 -0.10275 0.02740 -0.07555 2.34231 D37 1.54465 0.00148 0.02784 0.05171 0.07935 1.62401 D38 -1.66962 0.00168 0.01239 0.05840 0.07059 -1.59903 D39 -0.23415 -0.00011 0.01558 0.00104 0.01690 -0.21725 D40 2.83477 0.00009 0.00013 0.00773 0.00814 2.84290 D41 -2.90074 0.00008 0.02079 0.05331 0.07402 -2.82673 D42 0.16817 0.00028 0.00534 0.06000 0.06525 0.23342 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.287842 0.001800 NO RMS Displacement 0.089949 0.001200 NO Predicted change in Energy=-4.769829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051060 -0.188769 0.071920 2 6 0 -0.129189 0.109948 1.573274 3 6 0 1.268497 0.160684 2.215802 4 1 0 1.213094 0.298880 3.302705 5 1 0 1.795070 -0.781149 2.025704 6 1 0 1.876958 0.967644 1.788661 7 6 0 -0.844893 1.473160 1.837358 8 6 0 -2.452487 1.379566 1.413366 9 6 0 -2.507743 1.805302 2.747856 10 1 0 -2.557024 2.858412 3.017383 11 1 0 -2.578973 1.093081 3.567735 12 1 0 -2.663007 2.095170 0.623944 13 1 0 -2.701181 0.345934 1.186510 14 1 0 -0.599442 1.732305 2.890369 15 1 0 -0.488222 2.336098 1.267194 16 1 0 -0.726087 -0.662167 2.080044 17 1 0 -1.034059 -0.241371 -0.411090 18 1 0 0.550319 0.567178 -0.447694 19 1 0 0.435336 -1.159180 -0.080117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532775 0.000000 3 C 2.541570 1.539137 0.000000 4 H 3.503407 2.197351 1.097053 0.000000 5 H 2.752524 2.168299 1.095658 1.770844 0.000000 6 H 2.828736 2.192410 1.097204 1.783336 1.766684 7 C 2.551264 1.562152 2.516392 2.785944 3.476606 8 C 3.166387 2.652398 3.996911 4.263094 4.804726 9 C 4.143941 3.148236 4.153052 4.052381 5.072025 10 H 4.923507 3.941305 4.749198 4.565786 5.759389 11 H 4.500467 3.308454 4.183313 3.883396 5.002285 12 H 3.513314 3.355975 4.661863 5.042477 5.487495 13 H 2.924271 2.611593 4.105131 4.449949 4.710716 14 H 3.454693 2.141943 2.532633 2.347342 3.577539 15 H 2.827497 2.275595 2.952684 3.344852 3.937765 16 H 2.170791 1.099666 2.161916 2.485746 2.524549 17 H 1.096518 2.209053 3.516244 4.374225 3.772705 18 H 1.096864 2.180619 2.788409 3.817950 3.079787 19 H 1.096081 2.159416 2.776228 3.764882 2.535009 6 7 8 9 10 6 H 0.000000 7 C 2.768825 0.000000 8 C 4.365160 1.665199 0.000000 9 C 4.565887 1.924681 1.401845 0.000000 10 H 4.974430 2.498555 2.184212 1.088169 0.000000 11 H 4.799600 2.479052 2.177011 1.088363 1.849260 12 H 4.820701 2.272621 1.086092 2.149217 2.514423 13 H 4.659234 2.267167 1.087063 2.145921 3.112141 14 H 2.816208 1.111861 2.395775 1.915006 2.261941 15 H 2.781847 1.094058 2.189671 2.559799 2.759695 16 H 3.084969 2.152356 2.755647 3.115875 4.077427 17 H 3.843779 2.833888 2.822767 4.042222 4.866467 18 H 2.630899 2.826461 3.624964 4.593064 5.187687 19 H 3.177104 3.499273 4.124954 5.044532 5.889802 11 12 13 14 15 11 H 0.000000 12 H 3.110812 0.000000 13 H 2.498679 1.837869 0.000000 14 H 2.187686 3.086528 3.040142 0.000000 15 H 3.347958 2.280681 2.977323 1.735406 0.000000 16 H 2.954201 3.670803 2.390746 2.531039 3.115590 17 H 4.471976 3.030543 2.382551 3.870907 3.123767 18 H 5.117881 3.715997 3.645795 3.717814 2.673665 19 H 5.240760 4.548211 3.702358 4.272615 3.858131 16 17 18 19 16 H 0.000000 17 H 2.545126 0.000000 18 H 3.087064 1.779141 0.000000 19 H 2.502444 1.763813 1.768798 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.420539 1.342364 0.027212 2 6 0 0.838439 -0.033141 -0.317094 3 6 0 1.830788 -1.165744 0.001334 4 1 0 1.447778 -2.144313 -0.313678 5 1 0 2.772776 -0.989507 -0.529766 6 1 0 2.062164 -1.206399 1.073094 7 6 0 -0.483143 -0.296589 0.473055 8 6 0 -1.685925 0.733233 -0.042377 9 6 0 -2.268202 -0.531251 -0.207308 10 1 0 -2.881569 -0.990737 0.565199 11 1 0 -2.190446 -1.072933 -1.148089 12 1 0 -2.010007 1.357521 0.785168 13 1 0 -1.343292 1.267154 -0.925121 14 1 0 -0.662506 -1.390356 0.385083 15 1 0 -0.454979 -0.123643 1.552989 16 1 0 0.580299 -0.075906 -1.385177 17 1 0 0.738461 2.170502 -0.199300 18 1 0 1.693394 1.398483 1.088113 19 1 0 2.332954 1.506903 -0.557443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7630165 2.1991857 1.7599680 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.2992422303 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999880 0.012711 0.000406 0.008871 Ang= 1.78 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) = -236.146894915 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375069 -0.001119653 -0.000909320 2 6 -0.001242296 0.001034385 0.001779550 3 6 -0.000256444 -0.000742136 -0.000244163 4 1 0.000398514 0.000120234 -0.000804006 5 1 -0.000697500 0.000769800 0.000275704 6 1 -0.000594846 -0.000411797 0.000555013 7 6 0.002777102 0.002020574 0.000830118 8 6 -0.001395906 -0.001346543 -0.000830580 9 6 0.000301422 -0.001446816 0.000564040 10 1 0.002360468 0.000511774 -0.001171607 11 1 0.000226252 -0.000814623 -0.000921798 12 1 -0.000417940 -0.000299941 -0.000117169 13 1 -0.000109978 0.000547231 -0.000023310 14 1 -0.001772096 0.001113552 0.000430221 15 1 0.000034048 -0.000684527 0.000665018 16 1 0.001243748 -0.000415238 -0.000942747 17 1 0.000464829 0.000389526 0.000555470 18 1 -0.000604879 -0.000400279 0.000101312 19 1 -0.000339427 0.001174478 0.000208253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777102 RMS 0.000947010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007119114 RMS 0.001147622 Search for a local minimum. Step number 13 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.27D-05 DEPred=-4.77D-04 R= 4.75D-02 Trust test= 4.75D-02 RLast= 5.43D-01 DXMaxT set to 8.64D-01 ITU= -1 1 1 1 1 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00247 0.00289 0.00441 0.02463 Eigenvalues --- 0.02602 0.03252 0.03599 0.03683 0.04331 Eigenvalues --- 0.04786 0.05176 0.05276 0.05309 0.05598 Eigenvalues --- 0.05633 0.06585 0.07360 0.08205 0.09073 Eigenvalues --- 0.10874 0.13616 0.15886 0.15982 0.16002 Eigenvalues --- 0.16006 0.16020 0.16045 0.16120 0.16347 Eigenvalues --- 0.17030 0.18752 0.23970 0.27902 0.28686 Eigenvalues --- 0.29432 0.30717 0.31635 0.31811 0.32015 Eigenvalues --- 0.32131 0.32148 0.32151 0.32172 0.32189 Eigenvalues --- 0.32335 0.32797 0.33542 0.34731 0.34804 Eigenvalues --- 0.47279 RFO step: Lambda=-2.31133013D-04 EMin= 1.10351139D-03 Quartic linear search produced a step of -0.49091. Iteration 1 RMS(Cart)= 0.02569306 RMS(Int)= 0.00027652 Iteration 2 RMS(Cart)= 0.00033033 RMS(Int)= 0.00013095 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 -0.00001 -0.00000 0.00081 0.00081 2.89734 R2 2.07212 -0.00068 -0.00145 -0.00027 -0.00172 2.07039 R3 2.07277 -0.00066 -0.00065 -0.00053 -0.00118 2.07159 R4 2.07129 -0.00122 -0.00133 -0.00147 -0.00280 2.06850 R5 2.90855 -0.00114 -0.00062 -0.00256 -0.00318 2.90537 R6 2.95204 -0.00136 0.00886 -0.00996 -0.00110 2.95094 R7 2.07807 -0.00082 -0.00204 0.00039 -0.00165 2.07642 R8 2.07313 -0.00080 -0.00136 -0.00013 -0.00149 2.07164 R9 2.07049 -0.00104 -0.00071 -0.00173 -0.00245 2.06805 R10 2.07342 -0.00085 -0.00108 -0.00057 -0.00166 2.07176 R11 3.14677 -0.00014 0.02552 -0.00237 0.02316 3.16993 R12 2.10111 0.00028 -0.00622 0.00547 -0.00075 2.10037 R13 2.06747 -0.00087 -0.00270 -0.00011 -0.00281 2.06466 R14 2.64910 -0.00210 -0.00581 0.00384 -0.00198 2.64712 R15 2.05242 -0.00003 -0.00120 0.00143 0.00023 2.05264 R16 2.05425 -0.00049 -0.00105 -0.00100 -0.00206 2.05220 R17 2.05634 0.00010 -0.00060 0.00004 -0.00056 2.05579 R18 2.05671 -0.00018 -0.00091 0.00007 -0.00084 2.05587 A1 1.97699 -0.00059 -0.00076 -0.00053 -0.00129 1.97570 A2 1.93655 0.00034 0.00126 -0.00012 0.00114 1.93769 A3 1.90819 0.00005 -0.00058 0.00132 0.00074 1.90893 A4 1.89220 -0.00006 0.00036 -0.00265 -0.00229 1.88991 A5 1.86946 0.00036 0.00027 0.00190 0.00217 1.87163 A6 1.87671 -0.00007 -0.00058 0.00018 -0.00040 1.87630 A7 1.94877 0.00097 -0.00084 0.00122 0.00035 1.94912 A8 1.93800 -0.00121 0.00463 -0.00522 -0.00056 1.93744 A9 1.92008 -0.00043 -0.00096 -0.00306 -0.00397 1.91611 A10 1.89305 0.00023 -0.00725 0.00685 -0.00042 1.89264 A11 1.90041 -0.00049 -0.00155 -0.00097 -0.00255 1.89786 A12 1.86098 0.00094 0.00606 0.00135 0.00744 1.86842 A13 1.95184 0.00050 0.00077 0.00152 0.00230 1.95414 A14 1.91311 -0.00024 -0.00191 0.00222 0.00030 1.91341 A15 1.94477 -0.00009 0.00113 -0.00199 -0.00086 1.94391 A16 1.88016 -0.00009 0.00053 -0.00102 -0.00050 1.87966 A17 1.89764 -0.00034 -0.00107 -0.00172 -0.00280 1.89485 A18 1.87355 0.00025 0.00054 0.00099 0.00153 1.87508 A19 1.92859 -0.00221 -0.02694 0.01380 -0.01287 1.91572 A20 1.83626 0.00207 -0.00181 0.00522 0.00311 1.83937 A21 2.03850 0.00038 -0.00994 0.00944 -0.00028 2.03822 A22 2.05710 -0.00075 0.01360 -0.01200 0.00193 2.05903 A23 1.79914 0.00103 0.00395 -0.00135 0.00339 1.80253 A24 1.81085 -0.00050 0.02269 -0.01714 0.00579 1.81665 A25 1.34754 -0.00712 -0.01460 -0.02018 -0.03481 1.31273 A26 1.91257 0.00171 -0.01905 0.01736 -0.00184 1.91074 A27 1.90439 0.00294 0.00882 -0.00537 0.00346 1.90785 A28 2.07623 0.00168 0.00915 -0.00022 0.00923 2.08545 A29 2.06964 0.00100 0.00153 0.00254 0.00393 2.07358 A30 2.01581 -0.00140 0.00203 0.00097 0.00302 2.01883 A31 2.13115 -0.00093 -0.00134 -0.00166 -0.00301 2.12814 A32 2.11877 -0.00075 -0.00514 0.00126 -0.00388 2.11489 A33 2.03059 0.00176 0.00674 0.00071 0.00744 2.03803 D1 3.13107 -0.00005 -0.01904 0.00042 -0.01862 3.11245 D2 -1.03700 0.00007 -0.02567 0.00638 -0.01929 -1.05630 D3 1.01897 0.00022 -0.01587 0.00293 -0.01294 1.00602 D4 -1.01922 -0.00030 -0.01817 -0.00352 -0.02170 -1.04091 D5 1.09589 -0.00019 -0.02481 0.00244 -0.02237 1.07352 D6 -3.13132 -0.00003 -0.01501 -0.00102 -0.01602 3.13584 D7 1.04780 -0.00016 -0.01849 -0.00254 -0.02104 1.02677 D8 -3.12027 -0.00004 -0.02512 0.00341 -0.02171 3.14120 D9 -1.06430 0.00011 -0.01532 -0.00004 -0.01536 -1.07966 D10 -3.06647 -0.00025 -0.00161 -0.00636 -0.00798 -3.07445 D11 -0.98251 -0.00020 -0.00172 -0.00520 -0.00694 -0.98945 D12 1.08878 -0.00010 -0.00158 -0.00379 -0.00538 1.08339 D13 1.07570 0.00049 -0.00194 -0.00528 -0.00722 1.06848 D14 -3.12352 0.00053 -0.00206 -0.00413 -0.00618 -3.12971 D15 -1.05224 0.00063 -0.00192 -0.00271 -0.00463 -1.05686 D16 -0.94296 -0.00049 -0.00439 -0.01006 -0.01445 -0.95740 D17 1.14100 -0.00045 -0.00451 -0.00891 -0.01341 1.12759 D18 -3.07090 -0.00035 -0.00437 -0.00750 -0.01185 -3.08275 D19 1.17522 -0.00036 -0.05661 0.01990 -0.03677 1.13846 D20 -2.87005 -0.00128 -0.05766 0.01740 -0.04043 -2.91048 D21 -0.87311 -0.00029 -0.03614 0.00470 -0.03128 -0.90439 D22 -2.96043 0.00022 -0.05959 0.02266 -0.03697 -2.99740 D23 -0.72252 -0.00069 -0.06064 0.02017 -0.04063 -0.76315 D24 1.27442 0.00030 -0.03912 0.00747 -0.03147 1.24294 D25 -0.91632 0.00026 -0.06193 0.02572 -0.03622 -0.95254 D26 1.32160 -0.00065 -0.06299 0.02322 -0.03988 1.28171 D27 -2.96466 0.00034 -0.04146 0.01052 -0.03073 -2.99539 D28 2.17849 -0.00026 0.05722 -0.05276 0.00470 2.18319 D29 -2.07136 -0.00063 0.06519 -0.06005 0.00517 -2.06619 D30 0.15151 0.00088 0.06050 -0.05036 0.01020 0.16171 D31 0.06730 -0.00066 0.07232 -0.06243 0.00981 0.07710 D32 2.10063 -0.00103 0.08030 -0.06972 0.01028 2.11091 D33 -1.95969 0.00048 0.07560 -0.06003 0.01531 -1.94438 D34 -1.91389 -0.00037 0.03381 -0.03464 -0.00059 -1.91448 D35 0.11945 -0.00075 0.04178 -0.04193 -0.00012 0.11933 D36 2.34231 0.00076 0.03709 -0.03223 0.00491 2.34722 D37 1.62401 -0.00183 -0.03896 0.01489 -0.02402 1.59999 D38 -1.59903 -0.00042 -0.03465 0.01968 -0.01493 -1.61396 D39 -0.21725 -0.00000 -0.00830 0.00530 -0.00306 -0.22030 D40 2.84290 0.00140 -0.00399 0.01008 0.00603 2.84894 D41 -2.82673 -0.00214 -0.03634 -0.00163 -0.03796 -2.86468 D42 0.23342 -0.00074 -0.03203 0.00316 -0.02887 0.20456 Item Value Threshold Converged? Maximum Force 0.007119 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.087212 0.001800 NO RMS Displacement 0.025815 0.001200 NO Predicted change in Energy=-3.129236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071491 -0.186656 0.085073 2 6 0 -0.132073 0.113865 1.587316 3 6 0 1.271329 0.166415 2.212990 4 1 0 1.231029 0.313776 3.298555 5 1 0 1.793467 -0.776697 2.024459 6 1 0 1.874833 0.969462 1.773865 7 6 0 -0.844582 1.476939 1.857241 8 6 0 -2.452465 1.378918 1.389318 9 6 0 -2.493991 1.793272 2.726787 10 1 0 -2.512471 2.845353 3.002930 11 1 0 -2.576514 1.072372 3.537381 12 1 0 -2.644560 2.099963 0.599982 13 1 0 -2.695574 0.347144 1.153349 14 1 0 -0.624558 1.719504 2.919365 15 1 0 -0.474754 2.343725 1.304412 16 1 0 -0.717682 -0.662643 2.098634 17 1 0 -1.060451 -0.258600 -0.380904 18 1 0 0.504169 0.580062 -0.446434 19 1 0 0.432248 -1.145449 -0.073397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533204 0.000000 3 C 2.540837 1.537455 0.000000 4 H 3.503350 2.196896 1.096263 0.000000 5 H 2.754530 2.166080 1.094363 1.768838 0.000000 6 H 2.824324 2.189640 1.096327 1.780193 1.765925 7 C 2.550646 1.561570 2.514182 2.781815 3.473635 8 C 3.133865 2.650241 4.001905 4.283438 4.803958 9 C 4.094786 3.114074 4.133799 4.048655 5.047802 10 H 4.864704 3.889895 4.702963 4.528805 5.711195 11 H 4.447327 3.270593 4.169013 3.889716 4.980434 12 H 3.480581 3.351418 4.655598 5.049055 5.477261 13 H 2.883048 2.610418 4.109966 4.474509 4.708858 14 H 3.460136 2.143589 2.550577 2.358614 3.588694 15 H 2.837647 2.273707 2.935133 3.317680 3.924326 16 H 2.167615 1.098794 2.157911 2.488107 2.514832 17 H 1.095606 2.207828 3.513705 4.372290 3.768162 18 H 1.096240 2.181349 2.798602 3.824157 3.099742 19 H 1.094601 2.159235 2.766334 3.759980 2.527824 6 7 8 9 10 6 H 0.000000 7 C 2.767617 0.000000 8 C 4.363603 1.677452 0.000000 9 C 4.546795 1.891224 1.400798 0.000000 10 H 4.927271 2.442747 2.181233 1.087875 0.000000 11 H 4.789057 2.446658 2.173369 1.087920 1.852890 12 H 4.804263 2.282275 1.086213 2.154072 2.519367 13 H 4.654131 2.279928 1.085975 2.146539 3.113764 14 H 2.849857 1.111466 2.407963 1.880774 2.199712 15 H 2.762163 1.092571 2.202135 2.530507 2.699793 16 H 3.080645 2.156893 2.771385 3.095379 4.042902 17 H 3.842793 2.840420 2.784395 3.990358 4.815934 18 H 2.638197 2.816103 3.570692 4.531023 5.111729 19 H 3.156941 3.497796 4.102869 5.003997 5.836237 11 12 13 14 15 11 H 0.000000 12 H 3.112698 0.000000 13 H 2.494743 1.838802 0.000000 14 H 2.147291 3.099144 3.048162 0.000000 15 H 3.319621 2.294275 2.990184 1.737863 0.000000 16 H 2.921563 3.686572 2.413564 2.521289 3.118983 17 H 4.407141 3.005721 2.322603 3.872296 3.155222 18 H 5.060016 3.649600 3.584956 3.728399 2.671004 19 H 5.197028 4.522487 3.676412 4.275678 3.859449 16 17 18 19 16 H 0.000000 17 H 2.535519 0.000000 18 H 3.084576 1.776424 0.000000 19 H 2.504627 1.763296 1.766839 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.384099 1.353856 0.029092 2 6 0 0.832476 -0.033769 -0.318648 3 6 0 1.845152 -1.144675 0.004068 4 1 0 1.482883 -2.132135 -0.304926 5 1 0 2.782672 -0.953138 -0.526969 6 1 0 2.075188 -1.176799 1.075508 7 6 0 -0.486293 -0.324545 0.465442 8 6 0 -1.687502 0.735294 -0.032237 9 6 0 -2.238388 -0.539861 -0.213180 10 1 0 -2.823102 -1.029450 0.562632 11 1 0 -2.155515 -1.059163 -1.165560 12 1 0 -2.007633 1.341381 0.810397 13 1 0 -1.343172 1.284983 -0.903225 14 1 0 -0.668504 -1.414039 0.342326 15 1 0 -0.457306 -0.180462 1.548083 16 1 0 0.587728 -0.079226 -1.388873 17 1 0 0.693141 2.167365 -0.218158 18 1 0 1.629915 1.423475 1.095146 19 1 0 2.306437 1.529410 -0.533601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7528485 2.2277849 1.7765657 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.8988196101 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.003277 0.000782 -0.005141 Ang= -0.70 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) = -236.147197576 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101045 -0.000579852 -0.000402460 2 6 -0.001002844 0.001281713 0.000496665 3 6 0.000025202 -0.000075715 -0.000062731 4 1 0.000123267 0.000085714 -0.000230475 5 1 -0.000242884 0.000135568 0.000062595 6 1 -0.000098478 -0.000106025 0.000236420 7 6 0.001832934 -0.001626490 -0.000677066 8 6 0.000326509 0.000352306 0.000653549 9 6 0.000595673 -0.000393165 0.000671223 10 1 -0.000285317 0.000174593 -0.000617863 11 1 -0.000898954 -0.000308694 -0.000432303 12 1 -0.000080788 -0.000103692 0.000272778 13 1 -0.000099924 0.000178808 0.000134808 14 1 -0.000297806 0.000828237 -0.000129385 15 1 -0.000168761 -0.000043888 0.000203160 16 1 0.000288092 -0.000151776 -0.000403766 17 1 0.000145948 0.000098934 0.000243553 18 1 -0.000153090 -0.000100205 -0.000013995 19 1 -0.000109824 0.000353628 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832934 RMS 0.000510557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001852673 RMS 0.000352158 Search for a local minimum. Step number 14 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -3.03D-04 DEPred=-3.13D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4525D+00 4.4435D-01 Trust test= 9.67D-01 RLast= 1.48D-01 DXMaxT set to 8.64D-01 ITU= 1 -1 1 1 1 1 -1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00244 0.00279 0.00436 0.02446 Eigenvalues --- 0.02589 0.03225 0.03668 0.03901 0.04505 Eigenvalues --- 0.04684 0.05179 0.05258 0.05303 0.05587 Eigenvalues --- 0.05622 0.07081 0.07325 0.07998 0.09137 Eigenvalues --- 0.10776 0.13991 0.15143 0.15971 0.15996 Eigenvalues --- 0.16006 0.16020 0.16049 0.16106 0.16192 Eigenvalues --- 0.16994 0.19604 0.24326 0.27264 0.28680 Eigenvalues --- 0.29904 0.31577 0.31767 0.32004 0.32088 Eigenvalues --- 0.32111 0.32148 0.32156 0.32174 0.32209 Eigenvalues --- 0.32347 0.33542 0.34413 0.34751 0.35207 Eigenvalues --- 0.47015 RFO step: Lambda=-1.03392796D-04 EMin= 1.08406626D-03 Quartic linear search produced a step of -0.06267. Iteration 1 RMS(Cart)= 0.01638967 RMS(Int)= 0.00013618 Iteration 2 RMS(Cart)= 0.00018952 RMS(Int)= 0.00001990 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00022 -0.00005 0.00155 0.00149 2.89883 R2 2.07039 -0.00024 0.00011 -0.00143 -0.00132 2.06907 R3 2.07159 -0.00014 0.00007 -0.00115 -0.00107 2.07052 R4 2.06850 -0.00036 0.00018 -0.00236 -0.00219 2.06631 R5 2.90537 -0.00017 0.00020 -0.00235 -0.00215 2.90322 R6 2.95094 -0.00123 0.00007 -0.00861 -0.00854 2.94240 R7 2.07642 -0.00023 0.00010 -0.00116 -0.00106 2.07536 R8 2.07164 -0.00022 0.00009 -0.00133 -0.00124 2.07040 R9 2.06805 -0.00024 0.00015 -0.00198 -0.00183 2.06622 R10 2.07176 -0.00023 0.00010 -0.00148 -0.00138 2.07038 R11 3.16993 0.00024 -0.00145 -0.00995 -0.01140 3.15852 R12 2.10037 -0.00000 0.00005 0.00200 0.00205 2.10242 R13 2.06466 -0.00019 0.00018 -0.00107 -0.00090 2.06376 R14 2.64712 -0.00050 0.00012 0.00018 0.00031 2.64743 R15 2.05264 -0.00025 -0.00001 0.00002 0.00001 2.05266 R16 2.05220 -0.00018 0.00013 -0.00123 -0.00110 2.05109 R17 2.05579 0.00002 0.00003 0.00020 0.00024 2.05603 R18 2.05587 -0.00005 0.00005 0.00014 0.00020 2.05607 A1 1.97570 -0.00030 0.00008 -0.00245 -0.00237 1.97333 A2 1.93769 0.00015 -0.00007 0.00095 0.00087 1.93856 A3 1.90893 0.00012 -0.00005 0.00190 0.00186 1.91078 A4 1.88991 0.00001 0.00014 -0.00184 -0.00169 1.88821 A5 1.87163 0.00009 -0.00014 0.00133 0.00119 1.87282 A6 1.87630 -0.00008 0.00003 0.00022 0.00025 1.87655 A7 1.94912 0.00019 -0.00002 0.00161 0.00159 1.95071 A8 1.93744 -0.00004 0.00003 -0.00266 -0.00263 1.93482 A9 1.91611 -0.00022 0.00025 -0.00561 -0.00535 1.91075 A10 1.89264 -0.00010 0.00003 0.00345 0.00347 1.89611 A11 1.89786 -0.00004 0.00016 -0.00158 -0.00144 1.89643 A12 1.86842 0.00022 -0.00047 0.00504 0.00456 1.87298 A13 1.95414 0.00014 -0.00014 0.00109 0.00094 1.95508 A14 1.91341 -0.00019 -0.00002 -0.00046 -0.00048 1.91293 A15 1.94391 0.00013 0.00005 0.00033 0.00038 1.94429 A16 1.87966 0.00002 0.00003 0.00008 0.00011 1.87977 A17 1.89485 -0.00018 0.00018 -0.00263 -0.00246 1.89239 A18 1.87508 0.00008 -0.00010 0.00161 0.00151 1.87659 A19 1.91572 -0.00044 0.00081 0.00713 0.00792 1.92365 A20 1.83937 0.00066 -0.00019 0.01046 0.01028 1.84965 A21 2.03822 0.00014 0.00002 0.00561 0.00565 2.04387 A22 2.05903 -0.00015 -0.00012 -0.00633 -0.00655 2.05248 A23 1.80253 0.00005 -0.00021 -0.00573 -0.00600 1.79653 A24 1.81665 -0.00028 -0.00036 -0.01245 -0.01288 1.80376 A25 1.31273 0.00185 0.00218 0.00458 0.00676 1.31950 A26 1.91074 -0.00073 0.00012 0.00424 0.00435 1.91509 A27 1.90785 -0.00027 -0.00022 0.00402 0.00381 1.91166 A28 2.08545 -0.00029 -0.00058 -0.00158 -0.00219 2.08327 A29 2.07358 -0.00045 -0.00025 -0.00259 -0.00287 2.07070 A30 2.01883 0.00033 -0.00019 -0.00224 -0.00247 2.01637 A31 2.12814 -0.00052 0.00019 -0.00485 -0.00468 2.12346 A32 2.11489 -0.00030 0.00024 -0.00259 -0.00237 2.11252 A33 2.03803 0.00078 -0.00047 0.00681 0.00633 2.04436 D1 3.11245 -0.00000 0.00117 -0.01167 -0.01050 3.10195 D2 -1.05630 -0.00004 0.00121 -0.00800 -0.00680 -1.06310 D3 1.00602 0.00007 0.00081 -0.00694 -0.00612 0.99990 D4 -1.04091 -0.00009 0.00136 -0.01512 -0.01376 -1.05468 D5 1.07352 -0.00012 0.00140 -0.01146 -0.01006 1.06346 D6 3.13584 -0.00001 0.00100 -0.01039 -0.00939 3.12646 D7 1.02677 -0.00001 0.00132 -0.01308 -0.01176 1.01501 D8 3.14120 -0.00005 0.00136 -0.00941 -0.00806 3.13315 D9 -1.07966 0.00006 0.00096 -0.00835 -0.00738 -1.08704 D10 -3.07445 0.00004 0.00050 -0.00628 -0.00578 -3.08023 D11 -0.98945 0.00002 0.00043 -0.00579 -0.00536 -0.99481 D12 1.08339 0.00008 0.00034 -0.00389 -0.00355 1.07984 D13 1.06848 0.00004 0.00045 -0.00635 -0.00590 1.06258 D14 -3.12971 0.00002 0.00039 -0.00586 -0.00548 -3.13519 D15 -1.05686 0.00008 0.00029 -0.00396 -0.00367 -1.06054 D16 -0.95740 -0.00015 0.00091 -0.01333 -0.01243 -0.96983 D17 1.12759 -0.00017 0.00084 -0.01284 -0.01200 1.11559 D18 -3.08275 -0.00011 0.00074 -0.01094 -0.01019 -3.09295 D19 1.13846 -0.00017 0.00230 -0.00364 -0.00136 1.13710 D20 -2.91048 -0.00019 0.00253 0.00004 0.00260 -2.90788 D21 -0.90439 -0.00001 0.00196 -0.00525 -0.00330 -0.90769 D22 -2.99740 -0.00004 0.00232 -0.00102 0.00127 -2.99613 D23 -0.76315 -0.00006 0.00255 0.00266 0.00523 -0.75791 D24 1.24294 0.00013 0.00197 -0.00263 -0.00067 1.24227 D25 -0.95254 -0.00002 0.00227 0.00158 0.00384 -0.94870 D26 1.28171 -0.00004 0.00250 0.00526 0.00780 1.28951 D27 -2.99539 0.00015 0.00193 -0.00003 0.00190 -2.99349 D28 2.18319 0.00002 -0.00029 -0.02866 -0.02896 2.15423 D29 -2.06619 0.00028 -0.00032 -0.02964 -0.02997 -2.09616 D30 0.16171 -0.00002 -0.00064 -0.02659 -0.02724 0.13447 D31 0.07710 -0.00040 -0.00061 -0.04404 -0.04461 0.03249 D32 2.11091 -0.00014 -0.00064 -0.04502 -0.04563 2.06528 D33 -1.94438 -0.00044 -0.00096 -0.04197 -0.04289 -1.98727 D34 -1.91448 -0.00002 0.00004 -0.02157 -0.02157 -1.93605 D35 0.11933 0.00024 0.00001 -0.02256 -0.02258 0.09675 D36 2.34722 -0.00006 -0.00031 -0.01951 -0.01985 2.32737 D37 1.59999 0.00001 0.00151 0.00155 0.00306 1.60305 D38 -1.61396 -0.00072 0.00094 -0.00883 -0.00789 -1.62185 D39 -0.22030 -0.00014 0.00019 -0.00592 -0.00572 -0.22602 D40 2.84894 -0.00087 -0.00038 -0.01630 -0.01667 2.83227 D41 -2.86468 0.00069 0.00238 0.00881 0.01118 -2.85351 D42 0.20456 -0.00004 0.00181 -0.00157 0.00023 0.20478 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.064350 0.001800 NO RMS Displacement 0.016414 0.001200 NO Predicted change in Energy=-5.379904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074228 -0.193899 0.089360 2 6 0 -0.131187 0.117359 1.590364 3 6 0 1.271390 0.168685 2.215202 4 1 0 1.232915 0.329452 3.298268 5 1 0 1.786889 -0.779118 2.037871 6 1 0 1.879167 0.963312 1.768539 7 6 0 -0.840706 1.479281 1.847570 8 6 0 -2.444619 1.391279 1.385661 9 6 0 -2.490379 1.777623 2.731520 10 1 0 -2.514375 2.825150 3.024535 11 1 0 -2.580869 1.038319 3.524639 12 1 0 -2.644580 2.128036 0.612955 13 1 0 -2.692849 0.366064 1.129943 14 1 0 -0.622961 1.742884 2.906281 15 1 0 -0.473351 2.344532 1.291634 16 1 0 -0.716106 -0.657887 2.103181 17 1 0 -1.064898 -0.274636 -0.369850 18 1 0 0.491606 0.573251 -0.450834 19 1 0 0.435052 -1.148960 -0.065918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533995 0.000000 3 C 2.541921 1.536320 0.000000 4 H 3.504227 2.196062 1.095608 0.000000 5 H 2.757341 2.164012 1.093396 1.767602 0.000000 6 H 2.823921 2.188357 1.095597 1.777495 1.765536 7 C 2.545255 1.557050 2.512721 2.779664 3.469991 8 C 3.132402 2.648914 3.998950 4.278995 4.800173 9 C 4.087260 3.102338 4.123854 4.035011 5.031212 10 H 4.866645 3.881825 4.695087 4.510612 5.697818 11 H 4.427500 3.254310 4.160624 3.885702 4.958918 12 H 3.503177 3.363822 4.662733 5.047849 5.488155 13 H 2.872899 2.614566 4.114844 4.484929 4.712094 14 H 3.462265 2.148443 2.558174 2.365526 3.594719 15 H 2.836970 2.273019 2.937926 3.316393 3.927180 16 H 2.163970 1.098234 2.155438 2.490332 2.506781 17 H 1.094906 2.206336 3.512445 4.370349 3.766206 18 H 1.095672 2.182246 2.807043 3.829457 3.114532 19 H 1.093443 2.160431 2.763903 3.760323 2.527879 6 7 8 9 10 6 H 0.000000 7 C 2.769509 0.000000 8 C 4.361752 1.671419 0.000000 9 C 4.547897 1.895204 1.400962 0.000000 10 H 4.934286 2.449036 2.178707 1.088002 0.000000 11 H 4.793896 2.456660 2.172182 1.088024 1.856688 12 H 4.812094 2.280158 1.086218 2.152879 2.513691 13 H 4.654873 2.276988 1.085391 2.144421 3.109411 14 H 2.857067 1.112550 2.398823 1.875900 2.182369 15 H 2.769395 1.092096 2.191673 2.542255 2.720242 16 H 3.078265 2.156004 2.775189 3.078078 4.026688 17 H 3.843533 2.836096 2.785807 3.982745 4.819908 18 H 2.646336 2.806885 3.558553 4.524392 5.117144 19 H 3.148395 3.492370 4.105168 4.994867 5.834687 11 12 13 14 15 11 H 0.000000 12 H 3.109574 0.000000 13 H 2.489786 1.836886 0.000000 14 H 2.170757 3.081336 3.055396 0.000000 15 H 3.336785 2.285107 2.977692 1.729580 0.000000 16 H 2.893959 3.701507 2.429646 2.533249 3.119625 17 H 4.380533 3.038772 2.304365 3.872819 3.157610 18 H 5.045868 3.658506 3.561255 3.725657 2.665478 19 H 5.174174 4.547934 3.675479 4.279733 3.856505 16 17 18 19 16 H 0.000000 17 H 2.526741 0.000000 18 H 3.081763 1.774310 0.000000 19 H 2.504258 1.762574 1.765607 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.381324 1.355061 0.019567 2 6 0 0.829782 -0.036383 -0.316325 3 6 0 1.843709 -1.144419 0.006921 4 1 0 1.478515 -2.134253 -0.288408 5 1 0 2.775273 -0.958556 -0.534520 6 1 0 2.082629 -1.168209 1.075885 7 6 0 -0.482977 -0.317571 0.472346 8 6 0 -1.688056 0.731094 -0.019314 9 6 0 -2.229453 -0.544087 -0.227876 10 1 0 -2.820462 -1.045536 0.535671 11 1 0 -2.139236 -1.041118 -1.191524 12 1 0 -2.027476 1.321995 0.826558 13 1 0 -1.346727 1.298438 -0.879366 14 1 0 -0.674999 -1.408480 0.368361 15 1 0 -0.455374 -0.168391 1.553852 16 1 0 0.585293 -0.085001 -1.385896 17 1 0 0.690683 2.164221 -0.239462 18 1 0 1.620012 1.437358 1.085752 19 1 0 2.305898 1.525360 -0.538805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465133 2.2336329 1.7817138 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 251.0736085805 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000534 0.000152 -0.000598 Ang= 0.09 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) = -236.147236356 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121492 0.000081884 -0.000015005 2 6 -0.000698604 0.000691640 -0.000367187 3 6 0.000102889 0.000192145 -0.000045736 4 1 -0.000049915 0.000020767 0.000256818 5 1 0.000194519 -0.000299185 -0.000038938 6 1 0.000219928 0.000154080 -0.000117489 7 6 0.000851411 -0.001438632 0.000710958 8 6 -0.000927390 0.000583654 -0.000404620 9 6 0.000175171 0.000436849 0.000149826 10 1 -0.000285525 -0.000055167 -0.000086625 11 1 0.000305705 0.000005923 -0.000119524 12 1 -0.000035493 -0.000144881 0.000185393 13 1 0.000102762 -0.000301467 -0.000039397 14 1 -0.000215987 0.000114636 0.000321592 15 1 0.000158058 0.000287408 -0.000291109 16 1 -0.000182788 -0.000106179 0.000085930 17 1 -0.000209594 -0.000080122 -0.000016243 18 1 0.000212860 0.000153107 -0.000131954 19 1 0.000160498 -0.000296460 -0.000036693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438632 RMS 0.000359909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695537 RMS 0.000193770 Search for a local minimum. Step number 15 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.88D-05 DEPred=-5.38D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.4525D+00 3.3836D-01 Trust test= 7.21D-01 RLast= 1.13D-01 DXMaxT set to 8.64D-01 ITU= 1 1 -1 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00140 0.00232 0.00279 0.00435 0.02588 Eigenvalues --- 0.02736 0.03170 0.03641 0.03905 0.04311 Eigenvalues --- 0.04542 0.05184 0.05276 0.05301 0.05566 Eigenvalues --- 0.05598 0.06274 0.07610 0.08229 0.09345 Eigenvalues --- 0.10864 0.13958 0.14515 0.15984 0.16003 Eigenvalues --- 0.16019 0.16022 0.16040 0.16113 0.16193 Eigenvalues --- 0.17185 0.19638 0.24682 0.26796 0.28957 Eigenvalues --- 0.30122 0.31595 0.31775 0.32036 0.32088 Eigenvalues --- 0.32144 0.32154 0.32159 0.32182 0.32305 Eigenvalues --- 0.32844 0.33689 0.34666 0.34770 0.35574 Eigenvalues --- 0.47336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-3.04147052D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73622 0.26378 Iteration 1 RMS(Cart)= 0.00796554 RMS(Int)= 0.00002674 Iteration 2 RMS(Cart)= 0.00004006 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89883 0.00023 -0.00039 0.00075 0.00036 2.89919 R2 2.06907 0.00020 0.00035 -0.00000 0.00034 2.06942 R3 2.07052 0.00028 0.00028 0.00038 0.00066 2.07118 R4 2.06631 0.00034 0.00058 0.00004 0.00062 2.06693 R5 2.90322 0.00045 0.00057 0.00074 0.00131 2.90453 R6 2.94240 -0.00043 0.00225 -0.00392 -0.00167 2.94073 R7 2.07536 0.00021 0.00028 0.00003 0.00031 2.07567 R8 2.07040 0.00026 0.00033 0.00013 0.00046 2.07086 R9 2.06622 0.00036 0.00048 0.00030 0.00079 2.06701 R10 2.07038 0.00028 0.00036 0.00015 0.00051 2.07089 R11 3.15852 0.00070 0.00301 0.00500 0.00800 3.16653 R12 2.10242 0.00029 -0.00054 0.00079 0.00025 2.10267 R13 2.06376 0.00043 0.00024 0.00061 0.00085 2.06461 R14 2.64743 0.00005 -0.00008 -0.00071 -0.00079 2.64664 R15 2.05266 -0.00022 -0.00000 -0.00086 -0.00087 2.05179 R16 2.05109 0.00027 0.00029 0.00041 0.00070 2.05179 R17 2.05603 -0.00007 -0.00006 -0.00012 -0.00018 2.05585 R18 2.05607 -0.00012 -0.00005 -0.00037 -0.00042 2.05565 A1 1.97333 -0.00008 0.00062 -0.00165 -0.00103 1.97231 A2 1.93856 0.00004 -0.00023 0.00109 0.00086 1.93942 A3 1.91078 -0.00003 -0.00049 0.00025 -0.00024 1.91054 A4 1.88821 0.00007 0.00045 0.00038 0.00083 1.88904 A5 1.87282 0.00002 -0.00031 0.00014 -0.00018 1.87264 A6 1.87655 -0.00002 -0.00007 -0.00017 -0.00024 1.87631 A7 1.95071 -0.00024 -0.00042 -0.00044 -0.00086 1.94986 A8 1.93482 0.00034 0.00069 0.00242 0.00312 1.93793 A9 1.91075 -0.00001 0.00141 -0.00213 -0.00072 1.91003 A10 1.89611 -0.00010 -0.00092 -0.00120 -0.00211 1.89400 A11 1.89643 0.00013 0.00038 -0.00053 -0.00015 1.89628 A12 1.87298 -0.00012 -0.00120 0.00193 0.00073 1.87371 A13 1.95508 -0.00008 -0.00025 0.00032 0.00007 1.95515 A14 1.91293 0.00004 0.00013 -0.00068 -0.00056 1.91238 A15 1.94429 0.00010 -0.00010 0.00065 0.00055 1.94484 A16 1.87977 -0.00000 -0.00003 -0.00034 -0.00037 1.87940 A17 1.89239 0.00001 0.00065 -0.00050 0.00015 1.89254 A18 1.87659 -0.00006 -0.00040 0.00054 0.00014 1.87673 A19 1.92365 0.00022 -0.00209 -0.00096 -0.00305 1.92059 A20 1.84965 0.00019 -0.00271 0.00816 0.00544 1.85508 A21 2.04387 -0.00022 -0.00149 -0.00267 -0.00416 2.03971 A22 2.05248 -0.00033 0.00173 -0.00710 -0.00534 2.04714 A23 1.79653 0.00002 0.00158 0.00204 0.00363 1.80016 A24 1.80376 0.00007 0.00340 -0.00039 0.00304 1.80681 A25 1.31950 -0.00029 -0.00178 0.00101 -0.00077 1.31872 A26 1.91509 0.00041 -0.00115 0.00224 0.00109 1.91619 A27 1.91166 -0.00028 -0.00101 -0.00338 -0.00439 1.90728 A28 2.08327 -0.00006 0.00058 -0.00061 -0.00002 2.08324 A29 2.07070 0.00016 0.00076 -0.00003 0.00074 2.07144 A30 2.01637 -0.00002 0.00065 0.00064 0.00130 2.01766 A31 2.12346 -0.00004 0.00123 -0.00231 -0.00107 2.12239 A32 2.11252 -0.00006 0.00062 -0.00098 -0.00035 2.11217 A33 2.04436 0.00009 -0.00167 0.00301 0.00135 2.04571 D1 3.10195 -0.00002 0.00277 -0.00814 -0.00537 3.09658 D2 -1.06310 -0.00007 0.00179 -0.00828 -0.00648 -1.06958 D3 0.99990 -0.00002 0.00162 -0.00576 -0.00415 0.99576 D4 -1.05468 0.00005 0.00363 -0.00802 -0.00439 -1.05907 D5 1.06346 -0.00000 0.00265 -0.00816 -0.00551 1.05795 D6 3.12646 0.00005 0.00248 -0.00564 -0.00317 3.12329 D7 1.01501 0.00003 0.00310 -0.00742 -0.00431 1.01069 D8 3.13315 -0.00002 0.00213 -0.00756 -0.00543 3.12772 D9 -1.08704 0.00003 0.00195 -0.00504 -0.00309 -1.09013 D10 -3.08023 0.00011 0.00153 -0.00656 -0.00504 -3.08526 D11 -0.99481 0.00008 0.00141 -0.00724 -0.00583 -1.00063 D12 1.07984 0.00008 0.00094 -0.00661 -0.00567 1.07417 D13 1.06258 -0.00010 0.00156 -0.00850 -0.00694 1.05564 D14 -3.13519 -0.00013 0.00144 -0.00918 -0.00773 3.14027 D15 -1.06054 -0.00013 0.00097 -0.00855 -0.00758 -1.06812 D16 -0.96983 0.00003 0.00328 -0.00986 -0.00658 -0.97641 D17 1.11559 -0.00000 0.00317 -0.01053 -0.00737 1.10822 D18 -3.09295 0.00000 0.00269 -0.00990 -0.00722 -3.10016 D19 1.13710 0.00017 0.00036 -0.00459 -0.00421 1.13288 D20 -2.90788 0.00003 -0.00069 -0.00843 -0.00912 -2.91700 D21 -0.90769 0.00012 0.00087 -0.00472 -0.00384 -0.91153 D22 -2.99613 0.00003 -0.00033 -0.00437 -0.00469 -3.00082 D23 -0.75791 -0.00011 -0.00138 -0.00821 -0.00960 -0.76751 D24 1.24227 -0.00002 0.00018 -0.00450 -0.00432 1.23795 D25 -0.94870 0.00006 -0.00101 -0.00458 -0.00558 -0.95428 D26 1.28951 -0.00007 -0.00206 -0.00842 -0.01049 1.27902 D27 -2.99349 0.00002 -0.00050 -0.00471 -0.00521 -2.99870 D28 2.15423 0.00028 0.00764 0.00767 0.01531 2.16955 D29 -2.09616 0.00009 0.00791 0.00705 0.01496 -2.08120 D30 0.13447 0.00016 0.00719 0.00704 0.01423 0.14870 D31 0.03249 0.00009 0.01177 0.00275 0.01451 0.04700 D32 2.06528 -0.00010 0.01204 0.00214 0.01415 2.07944 D33 -1.98727 -0.00003 0.01131 0.00213 0.01342 -1.97385 D34 -1.93605 0.00015 0.00569 0.00520 0.01090 -1.92515 D35 0.09675 -0.00004 0.00596 0.00458 0.01055 0.10729 D36 2.32737 0.00002 0.00524 0.00457 0.00982 2.33719 D37 1.60305 0.00044 -0.00081 0.00538 0.00457 1.60762 D38 -1.62185 0.00044 0.00208 0.00156 0.00365 -1.61820 D39 -0.22602 0.00012 0.00151 0.00220 0.00371 -0.22231 D40 2.83227 0.00012 0.00440 -0.00161 0.00278 2.83505 D41 -2.85351 -0.00005 -0.00295 0.00201 -0.00093 -2.85444 D42 0.20478 -0.00004 -0.00006 -0.00181 -0.00186 0.20292 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.026026 0.001800 NO RMS Displacement 0.007965 0.001200 NO Predicted change in Energy=-1.525010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074332 -0.190870 0.087252 2 6 0 -0.130757 0.116264 1.589320 3 6 0 1.273291 0.167102 2.212594 4 1 0 1.236422 0.329919 3.295656 5 1 0 1.786865 -0.782488 2.036680 6 1 0 1.882264 0.959831 1.763528 7 6 0 -0.839063 1.476147 1.855175 8 6 0 -2.445572 1.388057 1.387001 9 6 0 -2.494142 1.785146 2.729193 10 1 0 -2.520418 2.835192 3.012483 11 1 0 -2.585442 1.052091 3.527695 12 1 0 -2.642102 2.118656 0.608235 13 1 0 -2.690687 0.359934 1.138494 14 1 0 -0.630561 1.734239 2.917238 15 1 0 -0.466822 2.342822 1.303847 16 1 0 -0.713720 -0.662151 2.099910 17 1 0 -1.065880 -0.276492 -0.369608 18 1 0 0.486633 0.580468 -0.452768 19 1 0 0.439931 -1.143141 -0.071002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534185 0.000000 3 C 2.541911 1.537012 0.000000 4 H 3.504733 2.196909 1.095852 0.000000 5 H 2.759409 2.164523 1.093812 1.767896 0.000000 6 H 2.821752 2.189568 1.095869 1.778010 1.766180 7 C 2.547412 1.556168 2.510654 2.774250 3.468411 8 C 3.131315 2.648917 4.000284 4.280152 4.800716 9 C 4.091451 3.109673 4.132613 4.044215 5.039776 10 H 4.867994 3.889530 4.706459 4.524426 5.708983 11 H 4.437034 3.264743 4.171632 3.896411 4.970500 12 H 3.492674 3.358416 4.659703 5.046262 5.483871 13 H 2.872944 2.610720 4.111447 4.480673 4.707477 14 H 3.467601 2.151979 2.564584 2.366631 3.599062 15 H 2.837912 2.269801 2.930456 3.304561 3.922207 16 H 2.163727 1.098398 2.156055 2.493405 2.504278 17 H 1.095088 2.205926 3.512302 4.370639 3.766219 18 H 1.096022 2.183295 2.809601 3.830880 3.121795 19 H 1.093770 2.160661 2.761529 3.760146 2.527178 6 7 8 9 10 6 H 0.000000 7 C 2.771390 0.000000 8 C 4.365239 1.675654 0.000000 9 C 4.557037 1.897018 1.400541 0.000000 10 H 4.945754 2.452208 2.177612 1.087907 0.000000 11 H 4.804289 2.454992 2.171407 1.087801 1.857181 12 H 4.811181 2.284432 1.085761 2.152111 2.511701 13 H 4.654291 2.277734 1.085760 2.144804 3.109297 14 H 2.871419 1.112683 2.399111 1.873736 2.189231 15 H 2.764448 1.092543 2.198622 2.540204 2.716454 16 H 3.079467 2.155904 2.776851 3.091142 4.040836 17 H 3.843217 2.841276 2.785669 3.986584 4.820456 18 H 2.646445 2.808258 3.554543 4.523400 5.112152 19 H 3.141388 3.493802 4.105955 5.002474 5.839408 11 12 13 14 15 11 H 0.000000 12 H 3.108701 0.000000 13 H 2.489667 1.837563 0.000000 14 H 2.158597 3.086353 3.049059 0.000000 15 H 3.331671 2.294770 2.984084 1.732113 0.000000 16 H 2.912136 3.698193 2.424330 2.533303 3.118418 17 H 4.388983 3.029420 2.306384 3.877615 3.165459 18 H 5.050164 3.644274 3.560352 3.733129 2.664708 19 H 5.188694 4.538679 3.677347 4.284256 3.855431 16 17 18 19 16 H 0.000000 17 H 2.524137 0.000000 18 H 3.082388 1.775272 0.000000 19 H 2.505020 1.762870 1.765999 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.381336 1.355429 0.023620 2 6 0 0.830998 -0.035566 -0.316948 3 6 0 1.846117 -1.143567 0.005966 4 1 0 1.480599 -2.134036 -0.287736 5 1 0 2.776587 -0.957984 -0.538286 6 1 0 2.087723 -1.166213 1.074630 7 6 0 -0.481832 -0.324212 0.467157 8 6 0 -1.686997 0.732225 -0.022064 9 6 0 -2.235915 -0.540648 -0.222062 10 1 0 -2.827930 -1.033361 0.546244 11 1 0 -2.151164 -1.042963 -1.183211 12 1 0 -2.018582 1.328237 0.822742 13 1 0 -1.343152 1.293085 -0.885823 14 1 0 -0.680553 -1.413036 0.352982 15 1 0 -0.451559 -0.182223 1.550011 16 1 0 0.589963 -0.081201 -1.387601 17 1 0 0.692210 2.164645 -0.239998 18 1 0 1.614128 1.437456 1.091488 19 1 0 2.309491 1.525637 -0.529452 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7524818 2.2295534 1.7784397 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.9767922944 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000543 -0.000121 0.000223 Ang= -0.07 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) = -236.147244980 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028254 0.000245216 -0.000062900 2 6 -0.000242909 0.000080976 0.000257063 3 6 0.000137195 0.000010281 0.000043433 4 1 -0.000046889 -0.000000506 0.000075726 5 1 0.000085062 -0.000056755 -0.000051355 6 1 0.000055400 0.000039105 -0.000042396 7 6 0.000115948 -0.000107903 0.000033762 8 6 -0.000139664 -0.000048299 -0.000166619 9 6 -0.000092910 -0.000125676 -0.000019452 10 1 0.000070889 -0.000002896 0.000067494 11 1 -0.000070771 0.000020028 0.000031397 12 1 0.000092274 0.000065446 -0.000086551 13 1 -0.000055731 0.000029325 -0.000004588 14 1 0.000401948 -0.000106392 -0.000022766 15 1 -0.000263554 0.000110131 -0.000138239 16 1 -0.000050160 -0.000035470 0.000093558 17 1 -0.000061672 -0.000028808 -0.000070837 18 1 0.000050297 0.000021837 0.000005347 19 1 0.000043500 -0.000109642 0.000057920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401948 RMS 0.000110996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357518 RMS 0.000104829 Search for a local minimum. Step number 16 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -8.62D-06 DEPred=-1.53D-05 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 1.4525D+00 1.6138D-01 Trust test= 5.65D-01 RLast= 5.38D-02 DXMaxT set to 8.64D-01 ITU= 1 1 1 -1 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00140 0.00244 0.00279 0.00444 0.02595 Eigenvalues --- 0.02738 0.03325 0.03644 0.03787 0.04440 Eigenvalues --- 0.04567 0.05176 0.05296 0.05307 0.05586 Eigenvalues --- 0.05618 0.07109 0.07573 0.08930 0.10042 Eigenvalues --- 0.11392 0.13435 0.14562 0.15983 0.16004 Eigenvalues --- 0.16018 0.16028 0.16109 0.16115 0.16199 Eigenvalues --- 0.17163 0.19715 0.23513 0.26792 0.28858 Eigenvalues --- 0.30096 0.31593 0.31789 0.32018 0.32064 Eigenvalues --- 0.32144 0.32153 0.32174 0.32197 0.32288 Eigenvalues --- 0.32435 0.33538 0.34697 0.34823 0.35832 Eigenvalues --- 0.47492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-9.00133825D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39216 0.62999 -0.02215 Iteration 1 RMS(Cart)= 0.00558565 RMS(Int)= 0.00001320 Iteration 2 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89919 0.00004 -0.00019 0.00052 0.00033 2.89952 R2 2.06942 0.00009 -0.00024 0.00052 0.00028 2.06970 R3 2.07118 0.00004 -0.00043 0.00060 0.00017 2.07135 R4 2.06693 0.00011 -0.00042 0.00075 0.00032 2.06725 R5 2.90453 0.00022 -0.00084 0.00138 0.00054 2.90507 R6 2.94073 -0.00022 0.00082 -0.00194 -0.00112 2.93961 R7 2.07567 0.00010 -0.00021 0.00055 0.00034 2.07601 R8 2.07086 0.00008 -0.00031 0.00061 0.00030 2.07116 R9 2.06701 0.00010 -0.00052 0.00080 0.00028 2.06728 R10 2.07089 0.00008 -0.00034 0.00063 0.00029 2.07118 R11 3.16653 0.00024 -0.00512 0.00467 -0.00044 3.16609 R12 2.10267 0.00003 -0.00011 0.00073 0.00062 2.10329 R13 2.06461 0.00007 -0.00053 0.00089 0.00035 2.06496 R14 2.64664 0.00005 0.00049 -0.00033 0.00016 2.64680 R15 2.05179 0.00009 0.00053 -0.00045 0.00008 2.05187 R16 2.05179 -0.00001 -0.00045 0.00046 0.00001 2.05180 R17 2.05585 0.00001 0.00011 -0.00013 -0.00001 2.05583 R18 2.05565 0.00001 0.00026 -0.00028 -0.00002 2.05562 A1 1.97231 0.00009 0.00057 -0.00020 0.00037 1.97267 A2 1.93942 -0.00002 -0.00050 0.00038 -0.00012 1.93930 A3 1.91054 -0.00012 0.00019 -0.00079 -0.00061 1.90993 A4 1.88904 -0.00000 -0.00054 0.00072 0.00018 1.88922 A5 1.87264 0.00001 0.00013 0.00000 0.00014 1.87278 A6 1.87631 0.00005 0.00015 -0.00011 0.00004 1.87635 A7 1.94986 -0.00005 0.00056 -0.00103 -0.00048 1.94938 A8 1.93793 -0.00007 -0.00195 0.00092 -0.00104 1.93690 A9 1.91003 0.00007 0.00032 0.00023 0.00055 1.91058 A10 1.89400 0.00008 0.00136 -0.00039 0.00097 1.89497 A11 1.89628 -0.00001 0.00006 0.00027 0.00033 1.89660 A12 1.87371 -0.00001 -0.00034 0.00004 -0.00031 1.87341 A13 1.95515 -0.00006 -0.00002 -0.00030 -0.00032 1.95483 A14 1.91238 0.00004 0.00033 0.00012 0.00045 1.91282 A15 1.94484 0.00001 -0.00033 0.00042 0.00010 1.94494 A16 1.87940 0.00002 0.00023 -0.00013 0.00009 1.87950 A17 1.89254 0.00003 -0.00015 0.00018 0.00003 1.89257 A18 1.87673 -0.00004 -0.00005 -0.00031 -0.00036 1.87637 A19 1.92059 0.00012 0.00203 -0.00040 0.00163 1.92223 A20 1.85508 -0.00036 -0.00308 0.00136 -0.00172 1.85336 A21 2.03971 0.00021 0.00265 -0.00082 0.00183 2.04154 A22 2.04714 0.00035 0.00310 0.00020 0.00329 2.05043 A23 1.80016 -0.00033 -0.00234 -0.00110 -0.00344 1.79672 A24 1.80681 0.00005 -0.00214 0.00071 -0.00143 1.80537 A25 1.31872 0.00017 0.00062 -0.00213 -0.00151 1.31721 A26 1.91619 -0.00021 -0.00057 0.00090 0.00034 1.91652 A27 1.90728 0.00008 0.00275 -0.00200 0.00076 1.90803 A28 2.08324 0.00002 -0.00004 0.00030 0.00026 2.08351 A29 2.07144 -0.00007 -0.00051 0.00043 -0.00008 2.07136 A30 2.01766 0.00003 -0.00084 0.00080 -0.00004 2.01763 A31 2.12239 0.00006 0.00054 -0.00036 0.00019 2.12258 A32 2.11217 0.00001 0.00016 -0.00040 -0.00025 2.11193 A33 2.04571 -0.00007 -0.00068 0.00065 -0.00003 2.04568 D1 3.09658 -0.00002 0.00303 0.00057 0.00360 3.10018 D2 -1.06958 -0.00000 0.00379 0.00000 0.00379 -1.06579 D3 0.99576 -0.00001 0.00238 0.00075 0.00313 0.99889 D4 -1.05907 0.00003 0.00237 0.00165 0.00402 -1.05506 D5 1.05795 0.00004 0.00313 0.00108 0.00421 1.06216 D6 3.12329 0.00003 0.00172 0.00183 0.00355 3.12683 D7 1.01069 -0.00000 0.00236 0.00124 0.00361 1.01430 D8 3.12772 0.00001 0.00312 0.00067 0.00380 3.13151 D9 -1.09013 0.00000 0.00172 0.00142 0.00314 -1.08700 D10 -3.08526 -0.00003 0.00293 -0.00099 0.00195 -3.08332 D11 -1.00063 -0.00002 0.00342 -0.00126 0.00216 -0.99847 D12 1.07417 -0.00003 0.00337 -0.00131 0.00206 1.07623 D13 1.05564 0.00004 0.00409 -0.00120 0.00289 1.05853 D14 3.14027 0.00005 0.00458 -0.00147 0.00311 -3.13981 D15 -1.06812 0.00003 0.00453 -0.00152 0.00301 -1.06511 D16 -0.97641 0.00002 0.00372 -0.00117 0.00255 -0.97386 D17 1.10822 0.00003 0.00421 -0.00145 0.00276 1.11098 D18 -3.10016 0.00001 0.00416 -0.00150 0.00266 -3.09750 D19 1.13288 -0.00011 0.00253 0.00293 0.00546 1.13834 D20 -2.91700 0.00016 0.00560 0.00386 0.00946 -2.90754 D21 -0.91153 0.00009 0.00226 0.00523 0.00749 -0.90404 D22 -3.00082 -0.00017 0.00288 0.00197 0.00485 -2.99597 D23 -0.76751 0.00010 0.00595 0.00290 0.00885 -0.75866 D24 1.23795 0.00003 0.00261 0.00427 0.00688 1.24483 D25 -0.95428 -0.00015 0.00348 0.00210 0.00558 -0.94870 D26 1.27902 0.00012 0.00655 0.00303 0.00958 1.28860 D27 -2.99870 0.00005 0.00321 0.00440 0.00761 -2.99109 D28 2.16955 -0.00015 -0.00995 0.00145 -0.00851 2.16104 D29 -2.08120 -0.00005 -0.00976 0.00108 -0.00868 -2.08988 D30 0.14870 -0.00011 -0.00925 0.00132 -0.00793 0.14076 D31 0.04700 -0.00003 -0.00981 -0.00020 -0.01001 0.03699 D32 2.07944 0.00007 -0.00961 -0.00057 -0.01018 2.06926 D33 -1.97385 0.00001 -0.00911 -0.00033 -0.00944 -1.98329 D34 -1.92515 -0.00004 -0.00710 -0.00043 -0.00754 -1.93268 D35 0.10729 0.00006 -0.00691 -0.00080 -0.00771 0.09959 D36 2.33719 0.00000 -0.00641 -0.00056 -0.00696 2.33023 D37 1.60762 -0.00016 -0.00271 0.00376 0.00105 1.60867 D38 -1.61820 -0.00015 -0.00239 0.00215 -0.00024 -1.61845 D39 -0.22231 -0.00000 -0.00238 0.00385 0.00147 -0.22084 D40 2.83505 0.00000 -0.00206 0.00224 0.00018 2.83523 D41 -2.85444 0.00003 0.00081 0.00035 0.00117 -2.85327 D42 0.20292 0.00003 0.00114 -0.00126 -0.00012 0.20280 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.019114 0.001800 NO RMS Displacement 0.005587 0.001200 NO Predicted change in Energy=-4.504349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072804 -0.191569 0.087482 2 6 0 -0.132088 0.117322 1.589260 3 6 0 1.271267 0.167560 2.214846 4 1 0 1.232401 0.329668 3.298105 5 1 0 1.785532 -0.781856 2.039095 6 1 0 1.881160 0.960678 1.767346 7 6 0 -0.840008 1.477628 1.850466 8 6 0 -2.447679 1.389480 1.387156 9 6 0 -2.490305 1.781064 2.731254 10 1 0 -2.517056 2.829843 3.019125 11 1 0 -2.577537 1.044504 3.526966 12 1 0 -2.647990 2.123017 0.612066 13 1 0 -2.693272 0.362193 1.135657 14 1 0 -0.624595 1.741128 2.910163 15 1 0 -0.471906 2.342850 1.293733 16 1 0 -0.717162 -0.659629 2.100052 17 1 0 -1.063400 -0.273415 -0.372483 18 1 0 0.493442 0.576697 -0.451590 19 1 0 0.437908 -1.146438 -0.067778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534361 0.000000 3 C 2.541884 1.537299 0.000000 4 H 3.504760 2.197060 1.096010 0.000000 5 H 2.758739 2.165211 1.093959 1.768203 0.000000 6 H 2.822692 2.190008 1.096021 1.778281 1.766187 7 C 2.546160 1.555575 2.511281 2.776391 3.469050 8 C 3.135108 2.649754 4.001090 4.279944 4.802062 9 C 4.089636 3.103768 4.125469 4.035643 5.032934 10 H 4.868041 3.884631 4.699575 4.515211 5.702376 11 H 4.430757 3.254933 4.159805 3.883168 4.958399 12 H 3.502011 3.362660 4.664042 5.048598 5.489154 13 H 2.876139 2.612543 4.113405 4.481980 4.710067 14 H 3.465158 2.150371 2.560054 2.364562 3.596237 15 H 2.835066 2.270636 2.935811 3.312864 3.926242 16 H 2.164420 1.098577 2.156680 2.492957 2.506418 17 H 1.095239 2.206457 3.512748 4.371227 3.767045 18 H 1.096113 2.183433 2.807541 3.829790 3.117478 19 H 1.093941 2.160500 2.762508 3.760223 2.527435 6 7 8 9 10 6 H 0.000000 7 C 2.771083 0.000000 8 C 4.366608 1.675420 0.000000 9 C 4.551029 1.895084 1.400626 0.000000 10 H 4.940145 2.450865 2.177792 1.087899 0.000000 11 H 4.794087 2.453009 2.171326 1.087790 1.857147 12 H 4.816524 2.284505 1.085802 2.152383 2.512106 13 H 4.656463 2.278099 1.085765 2.144835 3.109309 14 H 2.862507 1.113011 2.401425 1.874694 2.185997 15 H 2.769771 1.092731 2.195751 2.540868 2.719702 16 H 3.080157 2.155285 2.775204 3.082115 4.032459 17 H 3.843474 2.838584 2.788867 3.986242 4.821445 18 H 2.645162 2.808777 3.562555 4.525897 5.117189 19 H 3.144932 3.492628 4.107837 4.997927 5.837087 11 12 13 14 15 11 H 0.000000 12 H 3.108825 0.000000 13 H 2.489438 1.837580 0.000000 14 H 2.163264 3.085647 3.054465 0.000000 15 H 3.332673 2.290925 2.980345 1.731540 0.000000 16 H 2.898473 3.699367 2.424704 2.535445 3.118522 17 H 4.385798 3.036964 2.309755 3.876429 3.157687 18 H 5.047639 3.659380 3.566582 3.729248 2.664084 19 H 5.178351 4.546899 3.678112 4.281949 3.854426 16 17 18 19 16 H 0.000000 17 H 2.526355 0.000000 18 H 3.083008 1.775585 0.000000 19 H 2.504128 1.763218 1.766235 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.382745 1.355009 0.022095 2 6 0 0.829452 -0.035506 -0.316430 3 6 0 1.843922 -1.144637 0.006009 4 1 0 1.477176 -2.134725 -0.288036 5 1 0 2.774814 -0.959931 -0.538115 6 1 0 2.085768 -1.167934 1.074761 7 6 0 -0.482093 -0.319635 0.470293 8 6 0 -1.689553 0.732186 -0.022399 9 6 0 -2.231044 -0.543674 -0.224200 10 1 0 -2.823840 -1.039264 0.541637 11 1 0 -2.140441 -1.045249 -1.185188 12 1 0 -2.026701 1.326525 0.821437 13 1 0 -1.345914 1.294829 -0.885087 14 1 0 -0.676813 -1.410443 0.365340 15 1 0 -0.453353 -0.169717 1.552309 16 1 0 0.585877 -0.082053 -1.386653 17 1 0 0.693207 2.165330 -0.237645 18 1 0 1.621249 1.436083 1.088869 19 1 0 2.308395 1.524092 -0.535837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7471434 2.2318201 1.7800220 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 251.0047711790 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.17D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000547 0.000046 -0.000069 Ang= 0.06 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) = -236.147250093 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024910 -0.000013369 -0.000029256 2 6 -0.000119428 0.000114760 -0.000024496 3 6 0.000096904 -0.000040551 0.000039227 4 1 -0.000022538 -0.000011061 -0.000007593 5 1 0.000003301 0.000018297 -0.000009453 6 1 -0.000030682 -0.000013116 -0.000011803 7 6 0.000399749 -0.000079827 0.000254280 8 6 -0.000325173 0.000004504 -0.000032798 9 6 -0.000054333 0.000014155 -0.000045951 10 1 -0.000029526 -0.000013695 0.000048862 11 1 0.000006522 0.000018958 0.000039518 12 1 0.000082820 0.000044088 -0.000044320 13 1 0.000049744 -0.000001665 -0.000019056 14 1 0.000025158 -0.000013900 -0.000151897 15 1 -0.000139364 0.000010755 -0.000041111 16 1 0.000041482 -0.000008239 0.000007343 17 1 0.000010716 -0.000009875 -0.000011448 18 1 -0.000010561 -0.000012458 0.000045448 19 1 -0.000009700 -0.000007759 -0.000005497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399749 RMS 0.000089483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268436 RMS 0.000050927 Search for a local minimum. Step number 17 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -5.11D-06 DEPred=-4.50D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.4525D+00 1.1240D-01 Trust test= 1.14D+00 RLast= 3.75D-02 DXMaxT set to 8.64D-01 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00150 0.00241 0.00281 0.00444 0.02476 Eigenvalues --- 0.02744 0.02944 0.03635 0.03874 0.04522 Eigenvalues --- 0.04553 0.05182 0.05285 0.05302 0.05583 Eigenvalues --- 0.05619 0.07219 0.07525 0.09003 0.09875 Eigenvalues --- 0.10593 0.13480 0.14718 0.15964 0.15989 Eigenvalues --- 0.16005 0.16029 0.16082 0.16185 0.16291 Eigenvalues --- 0.17116 0.19607 0.23349 0.27082 0.28394 Eigenvalues --- 0.30080 0.31349 0.31774 0.32011 0.32063 Eigenvalues --- 0.32138 0.32148 0.32175 0.32185 0.32287 Eigenvalues --- 0.32527 0.33457 0.34723 0.34810 0.37265 Eigenvalues --- 0.46619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-2.25424737D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28749 -0.28118 -0.03262 0.02630 Iteration 1 RMS(Cart)= 0.00115576 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89952 0.00001 0.00006 0.00008 0.00014 2.89966 R2 2.06970 -0.00000 0.00012 -0.00004 0.00008 2.06978 R3 2.07135 -0.00004 0.00008 -0.00013 -0.00005 2.07131 R4 2.06725 0.00000 0.00015 -0.00004 0.00011 2.06736 R5 2.90507 0.00005 0.00022 0.00024 0.00046 2.90553 R6 2.93961 -0.00002 -0.00011 -0.00044 -0.00055 2.93906 R7 2.07601 -0.00001 0.00013 -0.00009 0.00004 2.07605 R8 2.07116 -0.00001 0.00012 -0.00005 0.00007 2.07123 R9 2.06728 -0.00001 0.00013 -0.00008 0.00006 2.06734 R10 2.07118 -0.00002 0.00012 -0.00010 0.00002 2.07120 R11 3.16609 0.00027 0.00022 0.00232 0.00254 3.16863 R12 2.10329 -0.00014 0.00013 -0.00060 -0.00047 2.10281 R13 2.06496 -0.00002 0.00013 -0.00008 0.00005 2.06501 R14 2.64680 0.00005 0.00003 -0.00023 -0.00019 2.64661 R15 2.05187 0.00005 0.00002 0.00009 0.00010 2.05197 R16 2.05180 -0.00001 0.00004 -0.00004 0.00000 2.05180 R17 2.05583 0.00000 -0.00001 -0.00000 -0.00001 2.05582 R18 2.05562 0.00001 -0.00001 0.00002 0.00000 2.05563 A1 1.97267 0.00003 0.00016 0.00009 0.00026 1.97293 A2 1.93930 -0.00005 -0.00005 -0.00026 -0.00031 1.93898 A3 1.90993 0.00001 -0.00022 0.00009 -0.00014 1.90980 A4 1.88922 0.00001 0.00010 0.00010 0.00020 1.88942 A5 1.87278 -0.00002 0.00001 -0.00007 -0.00006 1.87272 A6 1.87635 0.00002 0.00000 0.00006 0.00006 1.87641 A7 1.94938 -0.00003 -0.00018 -0.00023 -0.00042 1.94896 A8 1.93690 0.00002 -0.00021 0.00070 0.00049 1.93739 A9 1.91058 0.00001 0.00029 -0.00027 0.00002 1.91061 A10 1.89497 0.00002 0.00017 -0.00020 -0.00002 1.89495 A11 1.89660 -0.00001 0.00013 -0.00050 -0.00037 1.89623 A12 1.87341 -0.00000 -0.00020 0.00051 0.00031 1.87372 A13 1.95483 -0.00002 -0.00012 -0.00002 -0.00014 1.95469 A14 1.91282 0.00002 0.00014 -0.00006 0.00008 1.91290 A15 1.94494 -0.00004 0.00002 -0.00023 -0.00021 1.94473 A16 1.87950 0.00001 0.00002 0.00010 0.00012 1.87962 A17 1.89257 0.00003 0.00007 0.00015 0.00022 1.89279 A18 1.87637 0.00000 -0.00014 0.00008 -0.00006 1.87631 A19 1.92223 0.00002 0.00024 -0.00058 -0.00034 1.92188 A20 1.85336 -0.00004 -0.00073 0.00136 0.00063 1.85399 A21 2.04154 0.00007 0.00035 0.00004 0.00039 2.04194 A22 2.05043 0.00006 0.00109 0.00022 0.00131 2.05174 A23 1.79672 -0.00013 -0.00081 -0.00152 -0.00233 1.79439 A24 1.80537 0.00001 -0.00005 0.00049 0.00044 1.80581 A25 1.31721 0.00021 -0.00062 0.00045 -0.00016 1.31704 A26 1.91652 -0.00011 -0.00001 -0.00109 -0.00110 1.91542 A27 1.90803 -0.00008 0.00009 -0.00100 -0.00091 1.90712 A28 2.08351 -0.00003 0.00013 0.00038 0.00051 2.08402 A29 2.07136 -0.00002 0.00006 0.00029 0.00034 2.07170 A30 2.01763 0.00005 0.00006 0.00025 0.00031 2.01794 A31 2.12258 0.00004 0.00017 -0.00001 0.00016 2.12273 A32 2.11193 0.00002 -0.00001 -0.00001 -0.00002 2.11191 A33 2.04568 -0.00006 -0.00017 0.00004 -0.00013 2.04555 D1 3.10018 -0.00001 0.00128 -0.00073 0.00054 3.10073 D2 -1.06579 0.00000 0.00123 -0.00066 0.00057 -1.06522 D3 0.99889 0.00002 0.00103 0.00023 0.00126 1.00015 D4 -1.05506 -0.00001 0.00149 -0.00073 0.00076 -1.05430 D5 1.06216 0.00000 0.00144 -0.00066 0.00078 1.06294 D6 3.12683 0.00002 0.00125 0.00023 0.00147 3.12831 D7 1.01430 -0.00002 0.00132 -0.00077 0.00055 1.01485 D8 3.13151 -0.00000 0.00127 -0.00069 0.00058 3.13209 D9 -1.08700 0.00002 0.00108 0.00019 0.00127 -1.08572 D10 -3.08332 0.00001 0.00068 0.00116 0.00184 -3.08148 D11 -0.99847 0.00002 0.00073 0.00123 0.00196 -0.99652 D12 1.07623 0.00002 0.00065 0.00115 0.00180 1.07804 D13 1.05853 -0.00000 0.00094 0.00057 0.00151 1.06004 D14 -3.13981 0.00000 0.00099 0.00064 0.00163 -3.13818 D15 -1.06511 -0.00000 0.00091 0.00056 0.00148 -1.06363 D16 -0.97386 -0.00001 0.00102 0.00034 0.00136 -0.97250 D17 1.11098 0.00000 0.00106 0.00041 0.00148 1.11246 D18 -3.09750 -0.00001 0.00099 0.00034 0.00132 -3.09617 D19 1.13834 -0.00004 0.00158 -0.00129 0.00029 1.13863 D20 -2.90754 0.00003 0.00259 -0.00046 0.00213 -2.90540 D21 -0.90404 0.00006 0.00222 0.00112 0.00333 -0.90071 D22 -2.99597 -0.00006 0.00133 -0.00126 0.00007 -2.99590 D23 -0.75866 0.00001 0.00235 -0.00043 0.00191 -0.75675 D24 1.24483 0.00004 0.00197 0.00114 0.00311 1.24795 D25 -0.94870 -0.00006 0.00147 -0.00168 -0.00021 -0.94892 D26 1.28860 0.00001 0.00248 -0.00085 0.00163 1.29023 D27 -2.99109 0.00004 0.00210 0.00073 0.00283 -2.98826 D28 2.16104 -0.00000 -0.00159 0.00067 -0.00092 2.16012 D29 -2.08988 0.00003 -0.00161 0.00131 -0.00030 -2.09017 D30 0.14076 -0.00004 -0.00147 0.00012 -0.00135 0.13941 D31 0.03699 -0.00002 -0.00161 -0.00085 -0.00246 0.03453 D32 2.06926 0.00002 -0.00164 -0.00020 -0.00184 2.06742 D33 -1.98329 -0.00006 -0.00150 -0.00139 -0.00289 -1.98618 D34 -1.93268 0.00002 -0.00153 -0.00053 -0.00206 -1.93475 D35 0.09959 0.00005 -0.00156 0.00011 -0.00144 0.09814 D36 2.33023 -0.00002 -0.00142 -0.00108 -0.00249 2.32773 D37 1.60867 0.00000 0.00025 0.00017 0.00042 1.60908 D38 -1.61845 -0.00000 0.00016 0.00045 0.00061 -1.61784 D39 -0.22084 0.00002 0.00060 0.00123 0.00183 -0.21902 D40 2.83523 0.00001 0.00051 0.00151 0.00202 2.83725 D41 -2.85327 0.00002 0.00004 -0.00079 -0.00075 -2.85403 D42 0.20280 0.00001 -0.00005 -0.00051 -0.00056 0.20224 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003846 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-1.127363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072802 -0.191829 0.087773 2 6 0 -0.132350 0.117707 1.589481 3 6 0 1.271343 0.167439 2.214946 4 1 0 1.232509 0.328143 3.298455 5 1 0 1.785905 -0.781590 2.037792 6 1 0 1.880817 0.961310 1.768186 7 6 0 -0.839524 1.478076 1.850653 8 6 0 -2.448549 1.389916 1.387176 9 6 0 -2.490784 1.780530 2.731461 10 1 0 -2.517952 2.829048 3.020222 11 1 0 -2.577110 1.043358 3.526706 12 1 0 -2.647827 2.123922 0.612187 13 1 0 -2.692972 0.362566 1.134797 14 1 0 -0.622560 1.743081 2.909396 15 1 0 -0.473403 2.342775 1.291751 16 1 0 -0.717299 -0.659173 2.100569 17 1 0 -1.063223 -0.272931 -0.372801 18 1 0 0.494626 0.575709 -0.451040 19 1 0 0.437065 -1.147331 -0.066789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534434 0.000000 3 C 2.541784 1.537541 0.000000 4 H 3.504666 2.197206 1.096049 0.000000 5 H 2.757750 2.165506 1.093990 1.768339 0.000000 6 H 2.823144 2.190077 1.096031 1.778461 1.766181 7 C 2.546408 1.555284 2.511222 2.777012 3.469003 8 C 3.136007 2.650325 4.002155 4.281417 4.803055 9 C 4.089734 3.103435 4.125827 4.036561 5.033458 10 H 4.868646 3.884519 4.700148 4.516403 5.703074 11 H 4.429842 3.253693 4.159151 3.882889 4.958144 12 H 3.502638 3.362682 4.664392 5.049541 5.489292 13 H 2.875570 2.612180 4.113465 4.482410 4.710078 14 H 3.465208 2.150423 2.559643 2.365311 3.596436 15 H 2.834477 2.270657 2.937432 3.315981 3.927174 16 H 2.164517 1.098599 2.156633 2.492283 2.506981 17 H 1.095281 2.206734 3.512913 4.371475 3.766593 18 H 1.096088 2.183253 2.806681 3.829422 3.115116 19 H 1.094000 2.160506 2.762419 3.759604 2.526341 6 7 8 9 10 6 H 0.000000 7 C 2.770217 0.000000 8 C 4.367182 1.676766 0.000000 9 C 4.550815 1.895775 1.400523 0.000000 10 H 4.940163 2.451558 2.177787 1.087892 0.000000 11 H 4.792935 2.453026 2.171225 1.087791 1.857071 12 H 4.816286 2.284924 1.085857 2.152650 2.512509 13 H 4.656095 2.278615 1.085766 2.144957 3.109501 14 H 2.860143 1.112761 2.403355 1.877052 2.187263 15 H 2.770881 1.092758 2.195051 2.541399 2.721076 16 H 3.080040 2.155279 2.775774 3.081465 4.031848 17 H 3.843768 2.838981 2.789571 3.986361 4.821941 18 H 2.644840 2.809273 3.564303 4.526874 5.118870 19 H 3.146096 3.492710 4.108333 4.997487 5.837238 11 12 13 14 15 11 H 0.000000 12 H 3.109186 0.000000 13 H 2.489604 1.837808 0.000000 14 H 2.165860 3.086084 3.056408 0.000000 15 H 3.333030 2.288630 2.978649 1.731662 0.000000 16 H 2.896787 3.699708 2.424861 2.536533 3.118551 17 H 4.385273 3.037446 2.309283 3.877022 3.156032 18 H 5.047447 3.660933 3.566664 3.728725 2.664005 19 H 5.176637 4.547380 3.677054 4.281934 3.854273 16 17 18 19 16 H 0.000000 17 H 2.527133 0.000000 18 H 3.082922 1.775727 0.000000 19 H 2.503656 1.763259 1.766303 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.382712 1.355099 0.021794 2 6 0 0.829127 -0.035496 -0.316252 3 6 0 1.844341 -1.144363 0.005907 4 1 0 1.478393 -2.134411 -0.289408 5 1 0 2.775590 -0.958456 -0.537257 6 1 0 2.085320 -1.168304 1.074850 7 6 0 -0.481748 -0.320115 0.470835 8 6 0 -1.690490 0.732182 -0.022276 9 6 0 -2.231024 -0.543852 -0.224821 10 1 0 -2.824164 -1.040116 0.540305 11 1 0 -2.139187 -1.045194 -1.185816 12 1 0 -2.027096 1.325863 0.822308 13 1 0 -1.345732 1.295237 -0.884250 14 1 0 -0.675474 -1.411055 0.368095 15 1 0 -0.453926 -0.167378 1.552509 16 1 0 0.585542 -0.082406 -1.386479 17 1 0 0.692972 2.165607 -0.237001 18 1 0 1.622510 1.435694 1.088289 19 1 0 2.307748 1.524188 -0.537271 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7464626 2.2312621 1.7797277 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.9821073175 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000001 -0.000077 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -236.147251818 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019975 -0.000050407 0.000013947 2 6 -0.000008986 0.000008145 -0.000041131 3 6 0.000022160 -0.000016183 0.000019914 4 1 -0.000008884 -0.000002005 -0.000040973 5 1 -0.000024082 0.000032140 0.000003381 6 1 -0.000022228 -0.000016225 0.000008317 7 6 0.000325174 -0.000018401 0.000215220 8 6 -0.000241696 0.000028840 0.000077101 9 6 -0.000032819 -0.000030003 -0.000181753 10 1 -0.000013155 -0.000006875 0.000031002 11 1 0.000010851 0.000011634 0.000026397 12 1 0.000027599 0.000010809 0.000007122 13 1 0.000031307 0.000011184 -0.000012976 14 1 -0.000029507 0.000011627 -0.000124161 15 1 -0.000061731 -0.000018364 -0.000000171 16 1 0.000022641 0.000012991 -0.000003351 17 1 0.000030698 0.000007408 0.000001976 18 1 -0.000019661 -0.000009369 0.000011887 19 1 -0.000027656 0.000033054 -0.000011750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325174 RMS 0.000071592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220514 RMS 0.000035290 Search for a local minimum. Step number 18 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -1.72D-06 DEPred=-1.13D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4525D+00 3.4454D-02 Trust test= 1.53D+00 RLast= 1.15D-02 DXMaxT set to 8.64D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00139 0.00249 0.00280 0.00457 0.01420 Eigenvalues --- 0.02687 0.02766 0.03618 0.03904 0.04422 Eigenvalues --- 0.04551 0.05190 0.05287 0.05316 0.05589 Eigenvalues --- 0.05643 0.06909 0.07465 0.08945 0.09848 Eigenvalues --- 0.10273 0.13412 0.14583 0.15978 0.15995 Eigenvalues --- 0.16016 0.16073 0.16169 0.16216 0.16374 Eigenvalues --- 0.17248 0.19452 0.23779 0.26913 0.28551 Eigenvalues --- 0.29974 0.30790 0.31772 0.32024 0.32079 Eigenvalues --- 0.32144 0.32165 0.32176 0.32275 0.32318 Eigenvalues --- 0.32722 0.33387 0.34731 0.34848 0.37971 Eigenvalues --- 0.51684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-2.43158339D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24814 -1.01938 -0.02540 -0.14069 -0.06267 Iteration 1 RMS(Cart)= 0.00204601 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89966 -0.00001 0.00041 -0.00023 0.00018 2.89984 R2 2.06978 -0.00003 0.00015 -0.00013 0.00002 2.06980 R3 2.07131 -0.00002 0.00005 -0.00005 0.00000 2.07131 R4 2.06736 -0.00004 0.00020 -0.00019 0.00001 2.06737 R5 2.90553 -0.00003 0.00083 -0.00034 0.00048 2.90601 R6 2.93906 0.00000 -0.00182 0.00067 -0.00115 2.93791 R7 2.07605 -0.00002 0.00012 -0.00007 0.00006 2.07611 R8 2.07123 -0.00004 0.00018 -0.00020 -0.00002 2.07121 R9 2.06734 -0.00004 0.00018 -0.00017 0.00001 2.06735 R10 2.07120 -0.00003 0.00011 -0.00009 0.00002 2.07122 R11 3.16863 0.00022 0.00399 0.00150 0.00549 3.17412 R12 2.10281 -0.00012 -0.00027 -0.00059 -0.00085 2.10196 R13 2.06501 -0.00003 0.00026 -0.00024 0.00003 2.06504 R14 2.64661 -0.00013 -0.00035 -0.00064 -0.00098 2.64562 R15 2.05197 -0.00000 -0.00003 -0.00003 -0.00006 2.05191 R16 2.05180 -0.00002 0.00008 -0.00012 -0.00004 2.05176 R17 2.05582 0.00000 -0.00004 0.00002 -0.00002 2.05580 R18 2.05563 0.00001 -0.00007 0.00006 -0.00002 2.05561 A1 1.97293 0.00001 0.00005 0.00013 0.00018 1.97311 A2 1.93898 -0.00001 -0.00019 -0.00001 -0.00020 1.93878 A3 1.90980 0.00003 -0.00024 0.00028 0.00004 1.90984 A4 1.88942 -0.00001 0.00035 -0.00034 0.00002 1.88944 A5 1.87272 -0.00002 -0.00001 -0.00010 -0.00011 1.87260 A6 1.87641 -0.00000 0.00005 0.00003 0.00008 1.87649 A7 1.94896 0.00000 -0.00071 0.00017 -0.00053 1.94843 A8 1.93739 0.00001 0.00084 0.00006 0.00091 1.93830 A9 1.91061 -0.00000 -0.00033 0.00037 0.00004 1.91065 A10 1.89495 -0.00001 -0.00002 -0.00030 -0.00031 1.89464 A11 1.89623 -0.00000 -0.00051 0.00003 -0.00048 1.89575 A12 1.87372 -0.00000 0.00075 -0.00036 0.00038 1.87410 A13 1.95469 -0.00001 -0.00017 -0.00012 -0.00029 1.95440 A14 1.91290 -0.00001 0.00006 -0.00001 0.00005 1.91295 A15 1.94473 -0.00001 -0.00011 -0.00002 -0.00013 1.94460 A16 1.87962 0.00001 0.00011 0.00007 0.00018 1.87980 A17 1.89279 0.00001 0.00016 0.00001 0.00017 1.89296 A18 1.87631 0.00001 -0.00003 0.00008 0.00004 1.87635 A19 1.92188 -0.00002 -0.00018 -0.00051 -0.00070 1.92118 A20 1.85399 0.00002 0.00214 -0.00028 0.00186 1.85585 A21 2.04194 0.00003 0.00042 0.00001 0.00042 2.04236 A22 2.05174 0.00001 0.00089 0.00067 0.00155 2.05329 A23 1.79439 -0.00004 -0.00333 -0.00021 -0.00355 1.79084 A24 1.80581 -0.00001 0.00003 0.00043 0.00046 1.80627 A25 1.31704 0.00009 -0.00028 -0.00043 -0.00071 1.31633 A26 1.91542 -0.00004 -0.00080 -0.00038 -0.00118 1.91425 A27 1.90712 -0.00004 -0.00162 -0.00009 -0.00170 1.90542 A28 2.08402 -0.00002 0.00056 0.00006 0.00061 2.08463 A29 2.07170 -0.00001 0.00038 0.00035 0.00073 2.07243 A30 2.01794 0.00002 0.00049 0.00006 0.00054 2.01848 A31 2.12273 0.00002 -0.00027 0.00044 0.00017 2.12290 A32 2.11191 0.00002 -0.00029 0.00026 -0.00004 2.11187 A33 2.04555 -0.00004 0.00051 -0.00064 -0.00014 2.04542 D1 3.10073 0.00001 -0.00025 0.00086 0.00062 3.10135 D2 -1.06522 0.00000 -0.00016 0.00065 0.00048 -1.06474 D3 1.00015 0.00001 0.00106 0.00047 0.00154 1.00169 D4 -1.05430 -0.00001 0.00011 0.00051 0.00062 -1.05368 D5 1.06294 -0.00001 0.00019 0.00029 0.00048 1.06342 D6 3.12831 -0.00000 0.00142 0.00012 0.00153 3.12984 D7 1.01485 0.00000 -0.00010 0.00072 0.00062 1.01547 D8 3.13209 0.00000 -0.00002 0.00050 0.00048 3.13258 D9 -1.08572 0.00001 0.00121 0.00032 0.00153 -1.08419 D10 -3.08148 0.00000 0.00135 -0.00084 0.00051 -3.08096 D11 -0.99652 0.00000 0.00142 -0.00083 0.00059 -0.99593 D12 1.07804 0.00001 0.00135 -0.00075 0.00059 1.07863 D13 1.06004 -0.00001 0.00076 -0.00083 -0.00006 1.05997 D14 -3.13818 -0.00001 0.00083 -0.00082 0.00001 -3.13817 D15 -1.06363 -0.00000 0.00076 -0.00074 0.00002 -1.06362 D16 -0.97250 -0.00000 0.00016 -0.00025 -0.00009 -0.97259 D17 1.11246 -0.00000 0.00022 -0.00024 -0.00001 1.11245 D18 -3.09617 0.00000 0.00016 -0.00016 -0.00001 -3.09618 D19 1.13863 -0.00002 0.00067 -0.00121 -0.00054 1.13809 D20 -2.90540 -0.00001 0.00314 -0.00090 0.00223 -2.90317 D21 -0.90071 0.00002 0.00489 -0.00055 0.00434 -0.89637 D22 -2.99590 -0.00002 0.00032 -0.00115 -0.00083 -2.99673 D23 -0.75675 -0.00000 0.00279 -0.00085 0.00194 -0.75481 D24 1.24795 0.00003 0.00454 -0.00049 0.00405 1.25199 D25 -0.94892 -0.00003 0.00012 -0.00148 -0.00136 -0.95028 D26 1.29023 -0.00001 0.00258 -0.00117 0.00142 1.29165 D27 -2.98826 0.00002 0.00434 -0.00081 0.00352 -2.98474 D28 2.16012 0.00001 -0.00179 -0.00042 -0.00221 2.15791 D29 -2.09017 0.00002 -0.00119 -0.00043 -0.00163 -2.09180 D30 0.13941 -0.00001 -0.00231 -0.00069 -0.00301 0.13641 D31 0.03453 -0.00002 -0.00521 -0.00011 -0.00532 0.02921 D32 2.06742 -0.00001 -0.00461 -0.00013 -0.00473 2.06269 D33 -1.98618 -0.00004 -0.00573 -0.00039 -0.00611 -1.99229 D34 -1.93475 0.00001 -0.00343 -0.00081 -0.00424 -1.93899 D35 0.09814 0.00002 -0.00283 -0.00083 -0.00366 0.09449 D36 2.32773 -0.00001 -0.00395 -0.00109 -0.00504 2.32269 D37 1.60908 0.00001 0.00188 -0.00062 0.00127 1.61035 D38 -1.61784 0.00001 0.00095 0.00020 0.00115 -1.61669 D39 -0.21902 0.00000 0.00301 0.00005 0.00307 -0.21595 D40 2.83725 0.00001 0.00208 0.00087 0.00295 2.84020 D41 -2.85403 0.00000 -0.00016 -0.00097 -0.00114 -2.85517 D42 0.20224 0.00001 -0.00110 -0.00015 -0.00125 0.20098 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006987 0.001800 NO RMS Displacement 0.002047 0.001200 NO Predicted change in Energy=-1.215448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073225 -0.192407 0.088572 2 6 0 -0.132602 0.118425 1.590119 3 6 0 1.271672 0.167517 2.214958 4 1 0 1.233170 0.328599 3.298410 5 1 0 1.785640 -0.781838 2.037808 6 1 0 1.881269 0.960970 1.767599 7 6 0 -0.838185 1.478900 1.851427 8 6 0 -2.449878 1.391172 1.386625 9 6 0 -2.491480 1.778680 2.731285 10 1 0 -2.519756 2.826476 3.022511 11 1 0 -2.576302 1.039661 3.524962 12 1 0 -2.647824 2.126771 0.612849 13 1 0 -2.692022 0.363963 1.131579 14 1 0 -0.619808 1.746512 2.908747 15 1 0 -0.474561 2.342702 1.289489 16 1 0 -0.717333 -0.658128 2.102019 17 1 0 -1.063605 -0.272614 -0.372270 18 1 0 0.495328 0.574065 -0.450573 19 1 0 0.435410 -1.148701 -0.065193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534531 0.000000 3 C 2.541615 1.537797 0.000000 4 H 3.504450 2.197218 1.096038 0.000000 5 H 2.757232 2.165768 1.093993 1.768449 0.000000 6 H 2.823023 2.190219 1.096041 1.778569 1.766221 7 C 2.546780 1.554677 2.510652 2.776232 3.468448 8 C 3.137060 2.651615 4.004173 4.283553 4.804750 9 C 4.088652 3.102098 4.125985 4.037001 5.032983 10 H 4.869000 3.883785 4.700758 4.516631 5.703157 11 H 4.426304 3.250226 4.157361 3.881883 4.955404 12 H 3.504571 3.363756 4.665606 5.050523 5.490549 13 H 2.873241 2.611739 4.113778 4.483697 4.709944 14 H 3.465768 2.151004 2.559739 2.365553 3.596842 15 H 2.833734 2.270401 2.938920 3.317939 3.928261 16 H 2.164657 1.098629 2.156522 2.491876 2.506851 17 H 1.095291 2.206954 3.512973 4.371558 3.766428 18 H 1.096088 2.183192 2.805895 3.828778 3.113747 19 H 1.094007 2.160625 2.762399 3.759343 2.525930 6 7 8 9 10 6 H 0.000000 7 C 2.769605 0.000000 8 C 4.369102 1.679670 0.000000 9 C 4.551733 1.896682 1.400002 0.000000 10 H 4.942058 2.452566 2.177407 1.087882 0.000000 11 H 4.792125 2.452489 2.170721 1.087781 1.856977 12 H 4.817181 2.286615 1.085826 2.152530 2.512460 13 H 4.655742 2.279907 1.085745 2.144925 3.109545 14 H 2.859140 1.112308 2.406715 1.880341 2.188393 15 H 2.772672 1.092772 2.194703 2.542609 2.724009 16 H 3.079943 2.155061 2.777253 3.079221 4.029702 17 H 3.843573 2.839620 2.789919 3.984807 4.821749 18 H 2.644015 2.810016 3.566118 4.527289 5.121171 19 H 3.146482 3.492816 4.108968 4.995651 5.836861 11 12 13 14 15 11 H 0.000000 12 H 3.109233 0.000000 13 H 2.489627 1.838077 0.000000 14 H 2.169615 3.086842 3.060039 0.000000 15 H 3.333553 2.286382 2.976152 1.731628 0.000000 16 H 2.891889 3.701363 2.426071 2.538230 3.118352 17 H 4.381636 3.039286 2.306195 3.878002 3.154092 18 H 5.045451 3.663492 3.564625 3.728699 2.663940 19 H 5.171900 4.549153 3.674404 4.282530 3.853972 16 17 18 19 16 H 0.000000 17 H 2.527969 0.000000 18 H 3.082949 1.775745 0.000000 19 H 2.503255 1.763199 1.766361 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.381771 1.355624 0.021058 2 6 0 0.828572 -0.035478 -0.315973 3 6 0 1.845418 -1.143298 0.005865 4 1 0 1.480166 -2.133685 -0.289132 5 1 0 2.776180 -0.956435 -0.537811 6 1 0 2.086911 -1.166685 1.074714 7 6 0 -0.480829 -0.321778 0.471760 8 6 0 -1.692382 0.731974 -0.021229 9 6 0 -2.230221 -0.544192 -0.226495 10 1 0 -2.824195 -1.042545 0.536610 11 1 0 -2.135605 -1.044055 -1.187979 12 1 0 -2.029226 1.323338 0.824846 13 1 0 -1.345518 1.296853 -0.881135 14 1 0 -0.673617 -1.412711 0.372122 15 1 0 -0.454011 -0.165325 1.552942 16 1 0 0.584797 -0.083243 -1.386150 17 1 0 0.691198 2.165769 -0.236692 18 1 0 1.623114 1.436304 1.087198 19 1 0 2.305826 1.525315 -0.539459 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451201 2.2308334 1.7795728 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.9566180330 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000100 -0.000008 -0.000278 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -236.147253216 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002310 -0.000050592 0.000056035 2 6 0.000110874 -0.000105575 -0.000067667 3 6 -0.000052107 0.000008822 0.000001666 4 1 0.000018214 -0.000000353 -0.000038858 5 1 -0.000035137 0.000037642 0.000009005 6 1 -0.000020942 -0.000021507 0.000024217 7 6 0.000099226 0.000074860 0.000093191 8 6 -0.000053828 -0.000003721 0.000118435 9 6 -0.000022939 -0.000043909 -0.000160932 10 1 0.000002748 0.000001360 0.000016639 11 1 0.000010478 0.000008322 0.000026484 12 1 -0.000006309 0.000010989 0.000002919 13 1 0.000016235 0.000020868 -0.000004920 14 1 -0.000050173 0.000014104 -0.000070389 15 1 -0.000003596 -0.000027796 0.000023603 16 1 0.000007256 0.000027351 -0.000017275 17 1 0.000031997 0.000012288 -0.000000469 18 1 -0.000027299 -0.000012933 0.000001347 19 1 -0.000027005 0.000049779 -0.000013030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160932 RMS 0.000047691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122111 RMS 0.000025923 Search for a local minimum. Step number 19 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.40D-06 DEPred=-1.22D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.4525D+00 5.3415D-02 Trust test= 1.15D+00 RLast= 1.78D-02 DXMaxT set to 8.64D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 1 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00140 0.00247 0.00280 0.00449 0.01247 Eigenvalues --- 0.02681 0.02758 0.03626 0.03929 0.04489 Eigenvalues --- 0.04595 0.05196 0.05296 0.05306 0.05590 Eigenvalues --- 0.05637 0.06808 0.07481 0.08899 0.09967 Eigenvalues --- 0.10291 0.13014 0.14665 0.15992 0.16007 Eigenvalues --- 0.16018 0.16075 0.16171 0.16233 0.16322 Eigenvalues --- 0.17357 0.19493 0.23914 0.27007 0.28772 Eigenvalues --- 0.30074 0.30810 0.31773 0.32021 0.32087 Eigenvalues --- 0.32146 0.32164 0.32175 0.32286 0.32298 Eigenvalues --- 0.32929 0.33393 0.34732 0.34864 0.37485 Eigenvalues --- 0.50653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-3.11339173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22778 -0.14341 -0.16703 0.08871 0.00689 RFO-DIIS coefs: -0.01293 Iteration 1 RMS(Cart)= 0.00050620 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89984 -0.00004 0.00005 -0.00016 -0.00011 2.89973 R2 2.06980 -0.00003 -0.00003 -0.00003 -0.00005 2.06975 R3 2.07131 -0.00002 -0.00003 -0.00001 -0.00004 2.07126 R4 2.06737 -0.00005 -0.00004 -0.00008 -0.00012 2.06726 R5 2.90601 -0.00008 0.00008 -0.00019 -0.00011 2.90591 R6 2.93791 0.00006 -0.00034 0.00028 -0.00006 2.93786 R7 2.07611 -0.00003 -0.00002 -0.00003 -0.00005 2.07605 R8 2.07121 -0.00004 -0.00004 -0.00005 -0.00009 2.07112 R9 2.06735 -0.00005 -0.00004 -0.00007 -0.00010 2.06725 R10 2.07122 -0.00004 -0.00003 -0.00005 -0.00008 2.07114 R11 3.17412 0.00005 0.00140 0.00018 0.00159 3.17570 R12 2.10196 -0.00007 -0.00026 -0.00012 -0.00038 2.10158 R13 2.06504 -0.00003 -0.00003 -0.00004 -0.00007 2.06497 R14 2.64562 -0.00012 -0.00025 -0.00021 -0.00047 2.64515 R15 2.05191 0.00001 -0.00002 0.00003 0.00002 2.05193 R16 2.05176 -0.00002 -0.00002 -0.00004 -0.00006 2.05170 R17 2.05580 0.00001 -0.00000 0.00002 0.00002 2.05582 R18 2.05561 0.00001 -0.00000 0.00003 0.00002 2.05563 A1 1.97311 0.00001 -0.00000 0.00006 0.00006 1.97317 A2 1.93878 0.00001 -0.00005 0.00004 -0.00001 1.93877 A3 1.90984 0.00003 0.00007 0.00011 0.00018 1.91002 A4 1.88944 -0.00002 -0.00001 -0.00018 -0.00019 1.88925 A5 1.87260 -0.00001 -0.00003 -0.00002 -0.00005 1.87255 A6 1.87649 -0.00001 0.00002 -0.00002 -0.00000 1.87649 A7 1.94843 0.00003 -0.00010 0.00019 0.00009 1.94852 A8 1.93830 -0.00000 0.00032 -0.00009 0.00023 1.93853 A9 1.91065 -0.00001 -0.00011 0.00008 -0.00002 1.91062 A10 1.89464 -0.00003 -0.00012 -0.00015 -0.00027 1.89437 A11 1.89575 0.00000 -0.00019 0.00014 -0.00005 1.89570 A12 1.87410 0.00000 0.00020 -0.00019 0.00001 1.87411 A13 1.95440 0.00002 -0.00004 0.00013 0.00010 1.95450 A14 1.91295 -0.00002 -0.00003 -0.00008 -0.00011 1.91284 A15 1.94460 0.00000 -0.00005 0.00007 0.00002 1.94462 A16 1.87980 -0.00000 0.00004 -0.00004 0.00000 1.87980 A17 1.89296 -0.00002 0.00002 -0.00009 -0.00007 1.89289 A18 1.87635 0.00001 0.00006 -0.00000 0.00005 1.87641 A19 1.92118 -0.00004 -0.00024 -0.00016 -0.00040 1.92079 A20 1.85585 0.00005 0.00078 -0.00004 0.00074 1.85659 A21 2.04236 -0.00000 0.00003 -0.00002 0.00001 2.04237 A22 2.05329 -0.00002 0.00007 0.00007 0.00014 2.05343 A23 1.79084 0.00002 -0.00078 0.00009 -0.00069 1.79015 A24 1.80627 -0.00001 0.00011 0.00008 0.00019 1.80646 A25 1.31633 0.00001 0.00003 -0.00010 -0.00007 1.31626 A26 1.91425 0.00000 -0.00033 0.00002 -0.00031 1.91394 A27 1.90542 -0.00001 -0.00050 0.00003 -0.00048 1.90494 A28 2.08463 -0.00001 0.00013 -0.00006 0.00007 2.08470 A29 2.07243 0.00001 0.00017 0.00012 0.00028 2.07271 A30 2.01848 0.00000 0.00013 -0.00003 0.00010 2.01858 A31 2.12290 0.00000 -0.00003 0.00008 0.00005 2.12295 A32 2.11187 0.00002 -0.00002 0.00017 0.00015 2.11202 A33 2.04542 -0.00003 0.00005 -0.00022 -0.00017 2.04524 D1 3.10135 0.00001 -0.00028 0.00002 -0.00026 3.10109 D2 -1.06474 0.00000 -0.00028 -0.00009 -0.00037 -1.06511 D3 1.00169 0.00000 0.00009 -0.00033 -0.00024 1.00145 D4 -1.05368 -0.00000 -0.00033 -0.00013 -0.00046 -1.05415 D5 1.06342 -0.00001 -0.00034 -0.00024 -0.00058 1.06284 D6 3.12984 -0.00001 0.00004 -0.00048 -0.00044 3.12940 D7 1.01547 0.00001 -0.00029 -0.00007 -0.00035 1.01512 D8 3.13258 -0.00000 -0.00029 -0.00018 -0.00047 3.13211 D9 -1.08419 -0.00001 0.00008 -0.00042 -0.00033 -1.08452 D10 -3.08096 -0.00000 0.00001 -0.00013 -0.00012 -3.08108 D11 -0.99593 -0.00000 0.00002 -0.00015 -0.00013 -0.99606 D12 1.07863 -0.00000 0.00004 -0.00016 -0.00012 1.07851 D13 1.05997 -0.00000 -0.00024 -0.00004 -0.00029 1.05969 D14 -3.13817 -0.00001 -0.00023 -0.00007 -0.00030 -3.13848 D15 -1.06362 -0.00000 -0.00021 -0.00007 -0.00029 -1.06390 D16 -0.97259 0.00000 -0.00032 0.00019 -0.00013 -0.97272 D17 1.11245 0.00000 -0.00031 0.00017 -0.00014 1.11231 D18 -3.09618 0.00000 -0.00029 0.00016 -0.00012 -3.09630 D19 1.13809 -0.00001 -0.00059 0.00004 -0.00055 1.13753 D20 -2.90317 -0.00002 -0.00011 -0.00001 -0.00012 -2.90329 D21 -0.89637 -0.00001 0.00058 0.00005 0.00064 -0.89573 D22 -2.99673 0.00002 -0.00060 0.00013 -0.00047 -2.99720 D23 -0.75481 -0.00000 -0.00012 0.00008 -0.00004 -0.75484 D24 1.25199 0.00001 0.00058 0.00014 0.00072 1.25272 D25 -0.95028 0.00001 -0.00077 0.00011 -0.00066 -0.95094 D26 1.29165 -0.00001 -0.00029 0.00006 -0.00023 1.29142 D27 -2.98474 0.00000 0.00041 0.00012 0.00053 -2.98421 D28 2.15791 0.00001 -0.00016 -0.00001 -0.00017 2.15774 D29 -2.09180 0.00000 0.00002 -0.00010 -0.00008 -2.09187 D30 0.13641 0.00000 -0.00041 -0.00010 -0.00051 0.13590 D31 0.02921 -0.00001 -0.00108 0.00013 -0.00095 0.02826 D32 2.06269 -0.00001 -0.00090 0.00004 -0.00086 2.06183 D33 -1.99229 -0.00002 -0.00133 0.00004 -0.00129 -1.99358 D34 -1.93899 0.00001 -0.00073 -0.00005 -0.00078 -1.93978 D35 0.09449 -0.00000 -0.00055 -0.00015 -0.00069 0.09379 D36 2.32269 -0.00001 -0.00098 -0.00015 -0.00113 2.32157 D37 1.61035 0.00000 0.00030 -0.00021 0.00010 1.61045 D38 -1.61669 0.00001 0.00025 0.00016 0.00041 -1.61627 D39 -0.21595 -0.00001 0.00068 -0.00018 0.00050 -0.21545 D40 2.84020 0.00000 0.00063 0.00018 0.00081 2.84101 D41 -2.85517 -0.00001 -0.00028 -0.00024 -0.00052 -2.85569 D42 0.20098 0.00000 -0.00033 0.00012 -0.00021 0.20077 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001661 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-1.547367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,19) 1.094 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5378 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.5547 -DE/DX = 0.0001 ! ! R7 R(2,16) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.096 -DE/DX = 0.0 ! ! R9 R(3,5) 1.094 -DE/DX = -0.0001 ! ! R10 R(3,6) 1.096 -DE/DX = 0.0 ! ! R11 R(7,8) 1.6797 -DE/DX = 0.0001 ! ! R12 R(7,14) 1.1123 -DE/DX = -0.0001 ! ! R13 R(7,15) 1.0928 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4 -DE/DX = -0.0001 ! ! R15 R(8,12) 1.0858 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0857 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.051 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.0839 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.4255 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.2568 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.2924 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.515 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6367 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.0561 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.4721 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.5547 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.6186 -DE/DX = 0.0 ! ! A12 A(7,2,16) 107.378 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9791 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.6041 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.4172 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7047 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.4584 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5071 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0757 -DE/DX = 0.0 ! ! A20 A(2,7,14) 106.3322 -DE/DX = 0.0 ! ! A21 A(2,7,15) 117.0184 -DE/DX = 0.0 ! ! A22 A(8,7,14) 117.6449 -DE/DX = 0.0 ! ! A23 A(8,7,15) 102.6076 -DE/DX = 0.0 ! ! A24 A(14,7,15) 103.4915 -DE/DX = 0.0 ! ! A25 A(7,8,9) 75.4203 -DE/DX = 0.0 ! ! A26 A(7,8,12) 109.6782 -DE/DX = 0.0 ! ! A27 A(7,8,13) 109.1724 -DE/DX = 0.0 ! ! A28 A(9,8,12) 119.4402 -DE/DX = 0.0 ! ! A29 A(9,8,13) 118.7415 -DE/DX = 0.0 ! ! A30 A(12,8,13) 115.6504 -DE/DX = 0.0 ! ! A31 A(8,9,10) 121.6333 -DE/DX = 0.0 ! ! A32 A(8,9,11) 121.0013 -DE/DX = 0.0 ! ! A33 A(10,9,11) 117.1938 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 177.6941 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -61.0048 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 57.3923 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -60.3716 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 60.9295 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) 179.3267 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 58.1822 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) 179.4833 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -62.1195 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.5262 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -57.0624 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 61.801 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 60.732 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.8042 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.9407 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -55.7253 -DE/DX = 0.0 ! ! D17 D(16,2,3,5) 63.7385 -DE/DX = 0.0 ! ! D18 D(16,2,3,6) -177.3981 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 65.2077 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) -166.3394 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) -51.3583 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -171.7001 -DE/DX = 0.0 ! ! D23 D(3,2,7,14) -43.2472 -DE/DX = 0.0 ! ! D24 D(3,2,7,15) 71.7339 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) -54.4468 -DE/DX = 0.0 ! ! D26 D(16,2,7,14) 74.0061 -DE/DX = 0.0 ! ! D27 D(16,2,7,15) -171.0127 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) 123.639 -DE/DX = 0.0 ! ! D29 D(2,7,8,12) -119.8512 -DE/DX = 0.0 ! ! D30 D(2,7,8,13) 7.8156 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 1.6735 -DE/DX = 0.0 ! ! D32 D(14,7,8,12) 118.1833 -DE/DX = 0.0 ! ! D33 D(14,7,8,13) -114.1498 -DE/DX = 0.0 ! ! D34 D(15,7,8,9) -111.0961 -DE/DX = 0.0 ! ! D35 D(15,7,8,12) 5.4137 -DE/DX = 0.0 ! ! D36 D(15,7,8,13) 133.0805 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 92.2662 -DE/DX = 0.0 ! ! D38 D(7,8,9,11) -92.6293 -DE/DX = 0.0 ! ! D39 D(12,8,9,10) -12.373 -DE/DX = 0.0 ! ! D40 D(12,8,9,11) 162.7315 -DE/DX = 0.0 ! ! D41 D(13,8,9,10) -163.589 -DE/DX = 0.0 ! ! D42 D(13,8,9,11) 11.5155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073225 -0.192407 0.088572 2 6 0 -0.132602 0.118425 1.590119 3 6 0 1.271672 0.167517 2.214958 4 1 0 1.233170 0.328599 3.298410 5 1 0 1.785640 -0.781838 2.037808 6 1 0 1.881269 0.960970 1.767599 7 6 0 -0.838185 1.478900 1.851427 8 6 0 -2.449878 1.391172 1.386625 9 6 0 -2.491480 1.778680 2.731285 10 1 0 -2.519756 2.826476 3.022511 11 1 0 -2.576302 1.039661 3.524962 12 1 0 -2.647824 2.126771 0.612849 13 1 0 -2.692022 0.363963 1.131579 14 1 0 -0.619808 1.746512 2.908747 15 1 0 -0.474561 2.342702 1.289489 16 1 0 -0.717333 -0.658128 2.102019 17 1 0 -1.063605 -0.272614 -0.372270 18 1 0 0.495328 0.574065 -0.450573 19 1 0 0.435410 -1.148701 -0.065193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534531 0.000000 3 C 2.541615 1.537797 0.000000 4 H 3.504450 2.197218 1.096038 0.000000 5 H 2.757232 2.165768 1.093993 1.768449 0.000000 6 H 2.823023 2.190219 1.096041 1.778569 1.766221 7 C 2.546780 1.554677 2.510652 2.776232 3.468448 8 C 3.137060 2.651615 4.004173 4.283553 4.804750 9 C 4.088652 3.102098 4.125985 4.037001 5.032983 10 H 4.869000 3.883785 4.700758 4.516631 5.703157 11 H 4.426304 3.250226 4.157361 3.881883 4.955404 12 H 3.504571 3.363756 4.665606 5.050523 5.490549 13 H 2.873241 2.611739 4.113778 4.483697 4.709944 14 H 3.465768 2.151004 2.559739 2.365553 3.596842 15 H 2.833734 2.270401 2.938920 3.317939 3.928261 16 H 2.164657 1.098629 2.156522 2.491876 2.506851 17 H 1.095291 2.206954 3.512973 4.371558 3.766428 18 H 1.096088 2.183192 2.805895 3.828778 3.113747 19 H 1.094007 2.160625 2.762399 3.759343 2.525930 6 7 8 9 10 6 H 0.000000 7 C 2.769605 0.000000 8 C 4.369102 1.679670 0.000000 9 C 4.551733 1.896682 1.400002 0.000000 10 H 4.942058 2.452566 2.177407 1.087882 0.000000 11 H 4.792125 2.452489 2.170721 1.087781 1.856977 12 H 4.817181 2.286615 1.085826 2.152530 2.512460 13 H 4.655742 2.279907 1.085745 2.144925 3.109545 14 H 2.859140 1.112308 2.406715 1.880341 2.188393 15 H 2.772672 1.092772 2.194703 2.542609 2.724009 16 H 3.079943 2.155061 2.777253 3.079221 4.029702 17 H 3.843573 2.839620 2.789919 3.984807 4.821749 18 H 2.644015 2.810016 3.566118 4.527289 5.121171 19 H 3.146482 3.492816 4.108968 4.995651 5.836861 11 12 13 14 15 11 H 0.000000 12 H 3.109233 0.000000 13 H 2.489627 1.838077 0.000000 14 H 2.169615 3.086842 3.060039 0.000000 15 H 3.333553 2.286382 2.976152 1.731628 0.000000 16 H 2.891889 3.701363 2.426071 2.538230 3.118352 17 H 4.381636 3.039286 2.306195 3.878002 3.154092 18 H 5.045451 3.663492 3.564625 3.728699 2.663940 19 H 5.171900 4.549153 3.674404 4.282530 3.853972 16 17 18 19 16 H 0.000000 17 H 2.527969 0.000000 18 H 3.082949 1.775745 0.000000 19 H 2.503255 1.763199 1.766361 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.381771 1.355624 0.021058 2 6 0 0.828572 -0.035478 -0.315973 3 6 0 1.845418 -1.143298 0.005865 4 1 0 1.480166 -2.133685 -0.289132 5 1 0 2.776180 -0.956435 -0.537811 6 1 0 2.086911 -1.166685 1.074714 7 6 0 -0.480829 -0.321778 0.471760 8 6 0 -1.692382 0.731974 -0.021229 9 6 0 -2.230221 -0.544192 -0.226495 10 1 0 -2.824195 -1.042545 0.536610 11 1 0 -2.135605 -1.044055 -1.187979 12 1 0 -2.029226 1.323338 0.824846 13 1 0 -1.345518 1.296853 -0.881135 14 1 0 -0.673617 -1.412711 0.372122 15 1 0 -0.454011 -0.165325 1.552942 16 1 0 0.584797 -0.083243 -1.386150 17 1 0 0.691198 2.165769 -0.236692 18 1 0 1.623114 1.436304 1.087198 19 1 0 2.305826 1.525315 -0.539459 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451201 2.2308334 1.7795728 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48247 -10.44100 -10.43589 -10.38002 -10.32737 Alpha occ. eigenvalues -- -10.32625 -1.07928 -0.96719 -0.86017 -0.84825 Alpha occ. eigenvalues -- -0.82858 -0.75484 -0.70983 -0.68139 -0.64278 Alpha occ. eigenvalues -- -0.61380 -0.61176 -0.58823 -0.57406 -0.54096 Alpha occ. eigenvalues -- -0.52573 -0.50847 -0.49836 -0.49674 Alpha virt. eigenvalues -- -0.25869 -0.11940 -0.09924 -0.08892 -0.07257 Alpha virt. eigenvalues -- -0.05199 -0.02517 -0.01409 0.00593 0.00743 Alpha virt. eigenvalues -- 0.01921 0.03089 0.03519 0.04391 0.06259 Alpha virt. eigenvalues -- 0.07641 0.08983 0.09371 0.10633 0.26866 Alpha virt. eigenvalues -- 0.29624 0.31545 0.34420 0.35765 0.35923 Alpha virt. eigenvalues -- 0.39119 0.40852 0.45357 0.46185 0.49685 Alpha virt. eigenvalues -- 0.53859 0.55132 0.55754 0.57858 0.62470 Alpha virt. eigenvalues -- 0.64439 0.64743 0.65773 0.68375 0.71636 Alpha virt. eigenvalues -- 0.73380 0.74239 0.75484 0.76114 0.76967 Alpha virt. eigenvalues -- 0.78485 0.79830 0.82668 0.83448 0.86588 Alpha virt. eigenvalues -- 0.94780 1.00386 1.04332 1.22015 1.26590 Alpha virt. eigenvalues -- 1.28909 1.37821 1.40564 1.46304 1.51328 Alpha virt. eigenvalues -- 1.53405 1.61063 1.63426 1.66419 1.69002 Alpha virt. eigenvalues -- 1.72898 1.78633 1.79421 1.82656 1.86648 Alpha virt. eigenvalues -- 1.89547 1.92224 1.95966 2.04489 2.08808 Alpha virt. eigenvalues -- 2.10278 2.11969 2.17211 2.20458 2.30733 Alpha virt. eigenvalues -- 2.34310 2.38585 2.39223 2.42735 2.53429 Alpha virt. eigenvalues -- 2.55931 3.86577 4.01161 4.09553 4.13564 Alpha virt. eigenvalues -- 4.18045 4.40227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105323 0.374727 -0.053050 0.004409 -0.003189 -0.004182 2 C 0.374727 4.918782 0.374354 -0.028923 -0.027114 -0.035330 3 C -0.053050 0.374354 5.106927 0.370268 0.379252 0.378865 4 H 0.004409 -0.028923 0.370268 0.541735 -0.023365 -0.028518 5 H -0.003189 -0.027114 0.379252 -0.023365 0.492050 -0.024292 6 H -0.004182 -0.035330 0.378865 -0.028518 -0.024292 0.529087 7 C -0.049606 0.298308 -0.052865 -0.006936 0.004909 -0.005446 8 C -0.008755 -0.013328 0.003070 0.000007 -0.000082 0.000029 9 C 0.002393 -0.016914 0.001535 -0.000060 -0.000044 -0.000003 10 H -0.000050 0.000736 -0.000001 -0.000006 0.000000 0.000001 11 H -0.000027 0.000093 -0.000047 0.000029 -0.000001 0.000004 12 H 0.000241 0.000449 -0.000079 -0.000001 0.000001 0.000005 13 H -0.000125 -0.000019 0.000276 -0.000004 -0.000013 0.000008 14 H 0.004317 -0.030044 -0.003539 0.006443 0.000037 -0.000660 15 H -0.003216 -0.017187 -0.000791 -0.000081 -0.000097 0.002594 16 H -0.039979 0.384974 -0.038465 -0.003079 -0.003353 0.004852 17 H 0.369400 -0.030240 0.004412 -0.000160 0.000005 -0.000036 18 H 0.378945 -0.034693 -0.003989 -0.000013 -0.000280 0.003820 19 H 0.380120 -0.027816 -0.003014 0.000011 0.003186 -0.000246 7 8 9 10 11 12 1 C -0.049606 -0.008755 0.002393 -0.000050 -0.000027 0.000241 2 C 0.298308 -0.013328 -0.016914 0.000736 0.000093 0.000449 3 C -0.052865 0.003070 0.001535 -0.000001 -0.000047 -0.000079 4 H -0.006936 0.000007 -0.000060 -0.000006 0.000029 -0.000001 5 H 0.004909 -0.000082 -0.000044 0.000000 -0.000001 0.000001 6 H -0.005446 0.000029 -0.000003 0.000001 0.000004 0.000005 7 C 5.406606 0.173260 0.058740 -0.007058 -0.009038 -0.013887 8 C 0.173260 5.102999 0.359652 -0.027145 -0.029635 0.381746 9 C 0.058740 0.359652 5.117476 0.366679 0.369901 -0.029818 10 H -0.007058 -0.027145 0.366679 0.410397 -0.020464 -0.003516 11 H -0.009038 -0.029635 0.369901 -0.020464 0.411110 0.002253 12 H -0.013887 0.381746 -0.029818 -0.003516 0.002253 0.420915 13 H -0.025926 0.385558 -0.029217 0.002184 -0.003469 -0.018797 14 H 0.316152 -0.044701 0.031715 -0.004726 -0.003861 0.001878 15 H 0.356809 -0.011565 -0.019559 0.000081 0.000909 -0.004097 16 H -0.052753 -0.003045 -0.001452 0.000028 0.001317 0.000135 17 H -0.004981 0.002983 0.000355 -0.000002 -0.000005 -0.000458 18 H -0.006443 -0.000376 0.000007 0.000002 0.000002 0.000088 19 H 0.004787 0.000122 -0.000069 0.000000 0.000001 -0.000001 13 14 15 16 17 18 1 C -0.000125 0.004317 -0.003216 -0.039979 0.369400 0.378945 2 C -0.000019 -0.030044 -0.017187 0.384974 -0.030240 -0.034693 3 C 0.000276 -0.003539 -0.000791 -0.038465 0.004412 -0.003989 4 H -0.000004 0.006443 -0.000081 -0.003079 -0.000160 -0.000013 5 H -0.000013 0.000037 -0.000097 -0.003353 0.000005 -0.000280 6 H 0.000008 -0.000660 0.002594 0.004852 -0.000036 0.003820 7 C -0.025926 0.316152 0.356809 -0.052753 -0.004981 -0.006443 8 C 0.385558 -0.044701 -0.011565 -0.003045 0.002983 -0.000376 9 C -0.029217 0.031715 -0.019559 -0.001452 0.000355 0.000007 10 H 0.002184 -0.004726 0.000081 0.000028 -0.000002 0.000002 11 H -0.003469 -0.003861 0.000909 0.001317 -0.000005 0.000002 12 H -0.018797 0.001878 -0.004097 0.000135 -0.000458 0.000088 13 H 0.421268 0.001477 0.001488 0.002568 0.003315 0.000012 14 H 0.001477 0.488083 -0.023231 -0.001397 -0.000104 0.000006 15 H 0.001488 -0.023231 0.443635 0.003992 -0.000106 0.003933 16 H 0.002568 -0.001397 0.003992 0.576796 -0.003178 0.004863 17 H 0.003315 -0.000104 -0.000106 -0.003178 0.550142 -0.028654 18 H 0.000012 0.000006 0.003933 0.004863 -0.028654 0.528583 19 H -0.000126 -0.000120 -0.000035 -0.003333 -0.024155 -0.024299 19 1 C 0.380120 2 C -0.027816 3 C -0.003014 4 H 0.000011 5 H 0.003186 6 H -0.000246 7 C 0.004787 8 C 0.000122 9 C -0.000069 10 H 0.000000 11 H 0.000001 12 H -0.000001 13 H -0.000126 14 H -0.000120 15 H -0.000035 16 H -0.003333 17 H -0.024155 18 H -0.024299 19 H 0.492226 Mulliken charges: 1 1 C -0.457694 2 C -0.090814 3 C -0.463120 4 H 0.168243 5 H 0.202391 6 H 0.179448 7 C -0.384634 8 C -0.270793 9 C -0.211316 10 H 0.282857 11 H 0.280929 12 H 0.262942 13 H 0.259543 14 H 0.262275 15 H 0.266524 16 H 0.170509 17 H 0.161465 18 H 0.178486 19 H 0.202760 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085016 2 C 0.079696 3 C 0.086962 7 C 0.144164 8 C 0.251692 9 C 0.352469 Electronic spatial extent (au): = 734.4642 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7433 Y= -0.9733 Z= 0.1580 Tot= 4.8447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6574 YY= -32.3711 ZZ= -34.0420 XY= 2.2883 XZ= -0.5073 YZ= 0.2165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3661 YY= -3.3476 ZZ= -5.0185 XY= 2.2883 XZ= -0.5073 YZ= 0.2165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4017 YYY= -0.8639 ZZZ= 1.4619 XYY= -6.9861 XXY= -6.7678 XXZ= -0.8006 XZZ= -4.8496 YZZ= -0.2638 YYZ= -0.7592 XYZ= -1.4388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.5609 YYYY= -245.7227 ZZZZ= -81.0284 XXXY= 22.5697 XXXZ= -11.6969 YYYX= 1.3334 YYYZ= 0.3604 ZZZX= 2.6938 ZZZY= 1.9897 XXYY= -125.6681 XXZZ= -105.0616 YYZZ= -54.3888 XXYZ= 2.1406 YYXZ= -1.2636 ZZXY= 2.0578 N-N= 2.509566180330D+02 E-N=-1.036925099941D+03 KE= 2.337416979223D+02 B after Tr= 0.027653 0.058018 0.007356 Rot= 0.999876 -0.012883 0.004441 0.007884 Ang= -1.80 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,8,B11,7,A10,2,D9,0 H,8,B12,7,A11,2,D10,0 H,7,B13,2,A12,1,D11,0 H,7,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53453057 B2=1.53779676 B3=1.09603788 B4=1.09399275 B5=1.09604055 B6=1.55467726 B7=1.67966999 B8=1.400002 B9=1.08788242 B10=1.08778056 B11=1.08582572 B12=1.08574476 B13=1.1123085 B14=1.09277212 B15=1.09862929 B16=1.09529078 B17=1.09608821 B18=1.09400699 A1=111.63665121 A2=111.97911097 A3=109.60408143 A4=111.4172327 A5=111.05614826 A6=110.07574733 A7=75.42025254 A8=121.63329572 A9=121.00132595 A10=109.67816804 A11=109.17241815 A12=106.33216437 A13=117.01843079 A14=109.47209127 A15=113.05097661 A16=111.0839173 A17=109.42551994 D1=-176.52622905 D2=-57.06242844 D3=61.80101421 D4=121.30109943 D5=65.20767202 D6=123.63897692 D7=92.2662102 D8=-92.62929421 D9=-119.85123379 D10=7.81558429 D11=-166.3393812 D12=-51.35826243 D13=-120.30173442 D14=177.69407845 D15=-60.37157644 D16=58.18224296 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-2 021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13(+1) primary cation C1\\1,1\C,-0.0732246205,-0.1924066769,0.0885721153\C,-0.132601 8014,0.1184248632,1.5901187135\C,1.2716721254,0.1675171931,2.214957549 \H,1.2331699363,0.3285990836,3.298410009\H,1.7856401628,-0.7818378793, 2.0378080721\H,1.8812694232,0.9609695892,1.7675993847\C,-0.8381849208, 1.4788997151,1.8514269764\C,-2.4498777985,1.3911724297,1.386624594\C,- 2.4914796732,1.7786797839,2.7312854896\H,-2.5197555599,2.8264758631,3. 0225105137\H,-2.5763023702,1.0396606016,3.524961933\H,-2.6478243684,2. 1267714217,0.6128489345\H,-2.6920222382,0.363962882,1.1315789175\H,-0. 6198082656,1.7465118933,2.9087469601\H,-0.4745607206,2.3427018516,1.28 94890708\H,-0.7173330728,-0.6581278428,2.10201865\H,-1.0636051133,-0.2 726141712,-0.3722696512\H,0.4953283715,0.574065228,-0.450573202\H,0.43 54100165,-1.1487007733,-0.065192958\\Version=ES64L-G16RevC.01\State=1- A\HF=-236.1472532\RMSD=5.026e-09\RMSF=4.769e-05\Dipole=-1.4085071,1.03 65905,0.7580629\Quadrupole=2.1844309,-0.7547796,-1.4296512,-4.2132087, -2.5644466,2.1081291\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 40 minutes 46.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 28.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 10:48:18 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.chk" --------------------------- C6H13(+1) primary cation C1 --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0732246205,-0.1924066769,0.0885721153 C,0,-0.1326018014,0.1184248632,1.5901187135 C,0,1.2716721254,0.1675171931,2.214957549 H,0,1.2331699363,0.3285990836,3.298410009 H,0,1.7856401628,-0.7818378793,2.0378080721 H,0,1.8812694232,0.9609695892,1.7675993847 C,0,-0.8381849208,1.4788997151,1.8514269764 C,0,-2.4498777985,1.3911724297,1.386624594 C,0,-2.4914796732,1.7786797839,2.7312854896 H,0,-2.5197555599,2.8264758631,3.0225105137 H,0,-2.5763023702,1.0396606016,3.524961933 H,0,-2.6478243684,2.1267714217,0.6128489345 H,0,-2.6920222382,0.363962882,1.1315789175 H,0,-0.6198082656,1.7465118933,2.9087469601 H,0,-0.4745607206,2.3427018516,1.2894890708 H,0,-0.7173330728,-0.6581278428,2.10201865 H,0,-1.0636051133,-0.2726141712,-0.3722696512 H,0,0.4953283715,0.574065228,-0.450573202 H,0,0.4354100165,-1.1487007733,-0.065192958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5378 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5547 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0986 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.096 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.094 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.096 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.6797 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.1123 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0928 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0879 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 113.051 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.0839 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.4255 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.2568 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.2924 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.515 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.6367 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.0561 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.4721 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.5547 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 108.6186 calculate D2E/DX2 analytically ! ! A12 A(7,2,16) 107.378 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.9791 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 109.6041 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.4172 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.7047 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.4584 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.5071 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.0757 calculate D2E/DX2 analytically ! ! A20 A(2,7,14) 106.3322 calculate D2E/DX2 analytically ! ! A21 A(2,7,15) 117.0184 calculate D2E/DX2 analytically ! ! A22 A(8,7,14) 117.6449 calculate D2E/DX2 analytically ! ! A23 A(8,7,15) 102.6076 calculate D2E/DX2 analytically ! ! A24 A(14,7,15) 103.4915 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 75.4203 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 109.6782 calculate D2E/DX2 analytically ! ! A27 A(7,8,13) 109.1724 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 119.4402 calculate D2E/DX2 analytically ! ! A29 A(9,8,13) 118.7415 calculate D2E/DX2 analytically ! ! A30 A(12,8,13) 115.6504 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 121.6333 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 121.0013 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 117.1938 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 177.6941 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -61.0048 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 57.3923 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -60.3716 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,7) 60.9295 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,16) 179.3267 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 58.1822 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,7) 179.4833 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -62.1195 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -176.5262 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -57.0624 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 61.801 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 60.732 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -179.8042 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -60.9407 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,4) -55.7253 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,5) 63.7385 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,6) -177.3981 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 65.2077 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,14) -166.3394 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,15) -51.3583 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,8) -171.7001 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,14) -43.2472 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,15) 71.7339 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,8) -54.4468 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,14) 74.0061 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,15) -171.0127 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,9) 123.639 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,12) -119.8512 calculate D2E/DX2 analytically ! ! D30 D(2,7,8,13) 7.8156 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 1.6735 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,12) 118.1833 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,13) -114.1498 calculate D2E/DX2 analytically ! ! D34 D(15,7,8,9) -111.0961 calculate D2E/DX2 analytically ! ! D35 D(15,7,8,12) 5.4137 calculate D2E/DX2 analytically ! ! D36 D(15,7,8,13) 133.0805 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) 92.2662 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,11) -92.6293 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,10) -12.373 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,11) 162.7315 calculate D2E/DX2 analytically ! ! D41 D(13,8,9,10) -163.589 calculate D2E/DX2 analytically ! ! D42 D(13,8,9,11) 11.5155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073225 -0.192407 0.088572 2 6 0 -0.132602 0.118425 1.590119 3 6 0 1.271672 0.167517 2.214958 4 1 0 1.233170 0.328599 3.298410 5 1 0 1.785640 -0.781838 2.037808 6 1 0 1.881269 0.960970 1.767599 7 6 0 -0.838185 1.478900 1.851427 8 6 0 -2.449878 1.391172 1.386625 9 6 0 -2.491480 1.778680 2.731285 10 1 0 -2.519756 2.826476 3.022511 11 1 0 -2.576302 1.039661 3.524962 12 1 0 -2.647824 2.126771 0.612849 13 1 0 -2.692022 0.363963 1.131579 14 1 0 -0.619808 1.746512 2.908747 15 1 0 -0.474561 2.342702 1.289489 16 1 0 -0.717333 -0.658128 2.102019 17 1 0 -1.063605 -0.272614 -0.372270 18 1 0 0.495328 0.574065 -0.450573 19 1 0 0.435410 -1.148701 -0.065193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534531 0.000000 3 C 2.541615 1.537797 0.000000 4 H 3.504450 2.197218 1.096038 0.000000 5 H 2.757232 2.165768 1.093993 1.768449 0.000000 6 H 2.823023 2.190219 1.096041 1.778569 1.766221 7 C 2.546780 1.554677 2.510652 2.776232 3.468448 8 C 3.137060 2.651615 4.004173 4.283553 4.804750 9 C 4.088652 3.102098 4.125985 4.037001 5.032983 10 H 4.869000 3.883785 4.700758 4.516631 5.703157 11 H 4.426304 3.250226 4.157361 3.881883 4.955404 12 H 3.504571 3.363756 4.665606 5.050523 5.490549 13 H 2.873241 2.611739 4.113778 4.483697 4.709944 14 H 3.465768 2.151004 2.559739 2.365553 3.596842 15 H 2.833734 2.270401 2.938920 3.317939 3.928261 16 H 2.164657 1.098629 2.156522 2.491876 2.506851 17 H 1.095291 2.206954 3.512973 4.371558 3.766428 18 H 1.096088 2.183192 2.805895 3.828778 3.113747 19 H 1.094007 2.160625 2.762399 3.759343 2.525930 6 7 8 9 10 6 H 0.000000 7 C 2.769605 0.000000 8 C 4.369102 1.679670 0.000000 9 C 4.551733 1.896682 1.400002 0.000000 10 H 4.942058 2.452566 2.177407 1.087882 0.000000 11 H 4.792125 2.452489 2.170721 1.087781 1.856977 12 H 4.817181 2.286615 1.085826 2.152530 2.512460 13 H 4.655742 2.279907 1.085745 2.144925 3.109545 14 H 2.859140 1.112308 2.406715 1.880341 2.188393 15 H 2.772672 1.092772 2.194703 2.542609 2.724009 16 H 3.079943 2.155061 2.777253 3.079221 4.029702 17 H 3.843573 2.839620 2.789919 3.984807 4.821749 18 H 2.644015 2.810016 3.566118 4.527289 5.121171 19 H 3.146482 3.492816 4.108968 4.995651 5.836861 11 12 13 14 15 11 H 0.000000 12 H 3.109233 0.000000 13 H 2.489627 1.838077 0.000000 14 H 2.169615 3.086842 3.060039 0.000000 15 H 3.333553 2.286382 2.976152 1.731628 0.000000 16 H 2.891889 3.701363 2.426071 2.538230 3.118352 17 H 4.381636 3.039286 2.306195 3.878002 3.154092 18 H 5.045451 3.663492 3.564625 3.728699 2.663940 19 H 5.171900 4.549153 3.674404 4.282530 3.853972 16 17 18 19 16 H 0.000000 17 H 2.527969 0.000000 18 H 3.082949 1.775745 0.000000 19 H 2.503255 1.763199 1.766361 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 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 1.381771 1.355624 0.021058 2 6 0 0.828572 -0.035478 -0.315973 3 6 0 1.845418 -1.143298 0.005865 4 1 0 1.480166 -2.133685 -0.289132 5 1 0 2.776180 -0.956435 -0.537811 6 1 0 2.086911 -1.166685 1.074714 7 6 0 -0.480829 -0.321778 0.471760 8 6 0 -1.692382 0.731974 -0.021229 9 6 0 -2.230221 -0.544192 -0.226495 10 1 0 -2.824195 -1.042545 0.536610 11 1 0 -2.135605 -1.044055 -1.187979 12 1 0 -2.029226 1.323338 0.824846 13 1 0 -1.345518 1.296853 -0.881135 14 1 0 -0.673617 -1.412711 0.372122 15 1 0 -0.454011 -0.165325 1.552942 16 1 0 0.584797 -0.083243 -1.386150 17 1 0 0.691198 2.165769 -0.236692 18 1 0 1.623114 1.436304 1.087198 19 1 0 2.305826 1.525315 -0.539459 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451201 2.2308334 1.7795728 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.9566180330 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611651/Gau-20630.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) = -236.147253216 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 116 NOA= 24 NOB= 24 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=34328762. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.68D-15 1.67D-09 XBig12= 5.81D+01 4.10D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.68D-15 1.67D-09 XBig12= 2.53D+00 2.33D-01. 57 vectors produced by pass 2 Test12= 3.68D-15 1.67D-09 XBig12= 1.23D-02 1.95D-02. 57 vectors produced by pass 3 Test12= 3.68D-15 1.67D-09 XBig12= 1.24D-05 4.68D-04. 57 vectors produced by pass 4 Test12= 3.68D-15 1.67D-09 XBig12= 6.22D-09 1.04D-05. 14 vectors produced by pass 5 Test12= 3.68D-15 1.67D-09 XBig12= 2.84D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 3.68D-15 1.67D-09 XBig12= 1.32D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 301 with 60 vectors. Isotropic polarizability for W= 0.000000 62.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48247 -10.44100 -10.43589 -10.38002 -10.32737 Alpha occ. eigenvalues -- -10.32625 -1.07928 -0.96719 -0.86017 -0.84825 Alpha occ. eigenvalues -- -0.82858 -0.75484 -0.70983 -0.68139 -0.64278 Alpha occ. eigenvalues -- -0.61380 -0.61176 -0.58823 -0.57406 -0.54096 Alpha occ. eigenvalues -- -0.52573 -0.50847 -0.49836 -0.49674 Alpha virt. eigenvalues -- -0.25869 -0.11940 -0.09924 -0.08892 -0.07257 Alpha virt. eigenvalues -- -0.05199 -0.02517 -0.01409 0.00593 0.00743 Alpha virt. eigenvalues -- 0.01921 0.03089 0.03519 0.04391 0.06259 Alpha virt. eigenvalues -- 0.07641 0.08983 0.09371 0.10633 0.26866 Alpha virt. eigenvalues -- 0.29624 0.31545 0.34420 0.35765 0.35923 Alpha virt. eigenvalues -- 0.39119 0.40852 0.45357 0.46185 0.49685 Alpha virt. eigenvalues -- 0.53859 0.55132 0.55754 0.57858 0.62470 Alpha virt. eigenvalues -- 0.64439 0.64743 0.65773 0.68375 0.71636 Alpha virt. eigenvalues -- 0.73380 0.74239 0.75484 0.76114 0.76967 Alpha virt. eigenvalues -- 0.78485 0.79830 0.82668 0.83448 0.86588 Alpha virt. eigenvalues -- 0.94780 1.00386 1.04332 1.22015 1.26590 Alpha virt. eigenvalues -- 1.28909 1.37821 1.40564 1.46304 1.51328 Alpha virt. eigenvalues -- 1.53405 1.61063 1.63426 1.66419 1.69002 Alpha virt. eigenvalues -- 1.72898 1.78633 1.79421 1.82656 1.86648 Alpha virt. eigenvalues -- 1.89547 1.92224 1.95966 2.04489 2.08808 Alpha virt. eigenvalues -- 2.10278 2.11969 2.17211 2.20458 2.30733 Alpha virt. eigenvalues -- 2.34310 2.38585 2.39223 2.42735 2.53429 Alpha virt. eigenvalues -- 2.55931 3.86577 4.01161 4.09553 4.13564 Alpha virt. eigenvalues -- 4.18045 4.40227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105323 0.374727 -0.053050 0.004409 -0.003189 -0.004182 2 C 0.374727 4.918782 0.374354 -0.028923 -0.027114 -0.035330 3 C -0.053050 0.374354 5.106927 0.370268 0.379252 0.378865 4 H 0.004409 -0.028923 0.370268 0.541735 -0.023365 -0.028518 5 H -0.003189 -0.027114 0.379252 -0.023365 0.492050 -0.024292 6 H -0.004182 -0.035330 0.378865 -0.028518 -0.024292 0.529087 7 C -0.049606 0.298308 -0.052865 -0.006936 0.004909 -0.005446 8 C -0.008755 -0.013328 0.003070 0.000007 -0.000082 0.000029 9 C 0.002393 -0.016914 0.001535 -0.000060 -0.000044 -0.000003 10 H -0.000050 0.000736 -0.000001 -0.000006 0.000000 0.000001 11 H -0.000027 0.000093 -0.000047 0.000029 -0.000001 0.000004 12 H 0.000241 0.000449 -0.000079 -0.000001 0.000001 0.000005 13 H -0.000125 -0.000019 0.000276 -0.000004 -0.000013 0.000008 14 H 0.004317 -0.030044 -0.003539 0.006443 0.000037 -0.000660 15 H -0.003216 -0.017187 -0.000791 -0.000081 -0.000097 0.002594 16 H -0.039979 0.384974 -0.038465 -0.003079 -0.003353 0.004852 17 H 0.369400 -0.030240 0.004412 -0.000160 0.000005 -0.000036 18 H 0.378945 -0.034693 -0.003989 -0.000013 -0.000280 0.003820 19 H 0.380119 -0.027816 -0.003014 0.000011 0.003186 -0.000246 7 8 9 10 11 12 1 C -0.049606 -0.008755 0.002393 -0.000050 -0.000027 0.000241 2 C 0.298308 -0.013328 -0.016914 0.000736 0.000093 0.000449 3 C -0.052865 0.003070 0.001535 -0.000001 -0.000047 -0.000079 4 H -0.006936 0.000007 -0.000060 -0.000006 0.000029 -0.000001 5 H 0.004909 -0.000082 -0.000044 0.000000 -0.000001 0.000001 6 H -0.005446 0.000029 -0.000003 0.000001 0.000004 0.000005 7 C 5.406606 0.173260 0.058740 -0.007058 -0.009038 -0.013886 8 C 0.173260 5.102999 0.359652 -0.027145 -0.029635 0.381746 9 C 0.058740 0.359652 5.117477 0.366679 0.369901 -0.029818 10 H -0.007058 -0.027145 0.366679 0.410397 -0.020464 -0.003516 11 H -0.009038 -0.029635 0.369901 -0.020464 0.411110 0.002253 12 H -0.013886 0.381746 -0.029818 -0.003516 0.002253 0.420915 13 H -0.025926 0.385558 -0.029217 0.002184 -0.003469 -0.018797 14 H 0.316152 -0.044701 0.031715 -0.004726 -0.003861 0.001878 15 H 0.356809 -0.011565 -0.019559 0.000081 0.000909 -0.004097 16 H -0.052753 -0.003045 -0.001452 0.000028 0.001317 0.000135 17 H -0.004981 0.002983 0.000355 -0.000002 -0.000005 -0.000458 18 H -0.006443 -0.000376 0.000007 0.000002 0.000002 0.000088 19 H 0.004787 0.000122 -0.000069 0.000000 0.000001 -0.000001 13 14 15 16 17 18 1 C -0.000125 0.004317 -0.003216 -0.039979 0.369400 0.378945 2 C -0.000019 -0.030044 -0.017187 0.384974 -0.030240 -0.034693 3 C 0.000276 -0.003539 -0.000791 -0.038465 0.004412 -0.003989 4 H -0.000004 0.006443 -0.000081 -0.003079 -0.000160 -0.000013 5 H -0.000013 0.000037 -0.000097 -0.003353 0.000005 -0.000280 6 H 0.000008 -0.000660 0.002594 0.004852 -0.000036 0.003820 7 C -0.025926 0.316152 0.356809 -0.052753 -0.004981 -0.006443 8 C 0.385558 -0.044701 -0.011565 -0.003045 0.002983 -0.000376 9 C -0.029217 0.031715 -0.019559 -0.001452 0.000355 0.000007 10 H 0.002184 -0.004726 0.000081 0.000028 -0.000002 0.000002 11 H -0.003469 -0.003861 0.000909 0.001317 -0.000005 0.000002 12 H -0.018797 0.001878 -0.004097 0.000135 -0.000458 0.000088 13 H 0.421268 0.001477 0.001488 0.002568 0.003315 0.000012 14 H 0.001477 0.488083 -0.023231 -0.001397 -0.000104 0.000006 15 H 0.001488 -0.023231 0.443635 0.003992 -0.000106 0.003933 16 H 0.002568 -0.001397 0.003992 0.576796 -0.003178 0.004863 17 H 0.003315 -0.000104 -0.000106 -0.003178 0.550142 -0.028654 18 H 0.000012 0.000006 0.003933 0.004863 -0.028654 0.528583 19 H -0.000126 -0.000120 -0.000035 -0.003333 -0.024155 -0.024299 19 1 C 0.380119 2 C -0.027816 3 C -0.003014 4 H 0.000011 5 H 0.003186 6 H -0.000246 7 C 0.004787 8 C 0.000122 9 C -0.000069 10 H 0.000000 11 H 0.000001 12 H -0.000001 13 H -0.000126 14 H -0.000120 15 H -0.000035 16 H -0.003333 17 H -0.024155 18 H -0.024299 19 H 0.492226 Mulliken charges: 1 1 C -0.457694 2 C -0.090814 3 C -0.463120 4 H 0.168243 5 H 0.202390 6 H 0.179448 7 C -0.384633 8 C -0.270793 9 C -0.211316 10 H 0.282857 11 H 0.280929 12 H 0.262942 13 H 0.259543 14 H 0.262274 15 H 0.266524 16 H 0.170509 17 H 0.161465 18 H 0.178486 19 H 0.202760 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085016 2 C 0.079696 3 C 0.086962 7 C 0.144165 8 C 0.251692 9 C 0.352469 APT charges: 1 1 C 0.003568 2 C 0.230997 3 C 0.014699 4 H -0.006134 5 H 0.025386 6 H 0.015106 7 C -0.086762 8 C 0.037858 9 C 0.272207 10 H 0.094098 11 H 0.097400 12 H 0.094078 13 H 0.088640 14 H 0.094617 15 H 0.026379 16 H -0.038393 17 H -0.007730 18 H 0.013463 19 H 0.030525 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039827 2 C 0.192604 3 C 0.049056 7 C 0.034233 8 C 0.220575 9 C 0.463705 Electronic spatial extent (au): = 734.4642 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7433 Y= -0.9733 Z= 0.1580 Tot= 4.8447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6574 YY= -32.3711 ZZ= -34.0420 XY= 2.2883 XZ= -0.5073 YZ= 0.2165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3661 YY= -3.3476 ZZ= -5.0185 XY= 2.2883 XZ= -0.5073 YZ= 0.2165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4017 YYY= -0.8639 ZZZ= 1.4619 XYY= -6.9861 XXY= -6.7678 XXZ= -0.8006 XZZ= -4.8496 YZZ= -0.2638 YYZ= -0.7592 XYZ= -1.4388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.5609 YYYY= -245.7227 ZZZZ= -81.0284 XXXY= 22.5697 XXXZ= -11.6969 YYYX= 1.3334 YYYZ= 0.3604 ZZZX= 2.6938 ZZZY= 1.9897 XXYY= -125.6680 XXZZ= -105.0616 YYZZ= -54.3888 XXYZ= 2.1406 YYXZ= -1.2635 ZZXY= 2.0578 N-N= 2.509566180330D+02 E-N=-1.036925101286D+03 KE= 2.337416983988D+02 Exact polarizability: 75.771 1.895 60.150 1.037 0.667 52.252 Approx polarizability: 100.610 3.547 84.312 4.335 0.930 77.573 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 --- -5.7902 -0.0007 0.0004 0.0006 7.1201 14.0213 Low frequencies --- 88.8274 100.5721 218.7378 Diagonal vibrational polarizability: 7.3272365 5.2411910 4.5786675 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 -- 88.8171 100.5655 218.7371 Red. masses -- 2.2188 2.2049 1.5775 Frc consts -- 0.0103 0.0131 0.0445 IR Inten -- 0.7256 0.0833 1.6392 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.03 -0.05 -0.00 -0.14 -0.09 -0.02 0.03 2 6 -0.05 0.02 0.03 -0.01 -0.05 -0.02 -0.04 -0.05 0.05 3 6 -0.09 -0.04 -0.05 0.04 0.03 0.11 0.07 0.02 -0.07 4 1 -0.18 -0.02 -0.01 0.08 -0.02 0.22 -0.03 -0.05 0.31 5 1 -0.12 -0.12 -0.14 0.03 0.01 0.10 -0.15 -0.09 -0.49 6 1 0.01 -0.05 -0.07 0.03 0.16 0.11 0.50 0.28 -0.16 7 6 -0.01 0.13 0.11 0.01 -0.09 -0.02 -0.00 -0.06 0.10 8 6 -0.09 -0.00 0.05 -0.00 0.03 0.20 0.05 0.03 -0.06 9 6 0.16 -0.09 -0.11 0.02 0.08 -0.12 0.01 0.06 -0.04 10 1 0.06 -0.20 -0.27 -0.03 -0.10 -0.27 -0.09 0.13 -0.07 11 1 0.43 -0.02 -0.12 0.07 0.30 -0.23 0.08 0.00 -0.00 12 1 -0.33 -0.12 0.04 -0.02 -0.17 0.33 0.04 0.09 -0.10 13 1 -0.03 0.12 0.15 0.03 0.23 0.34 0.19 -0.04 -0.04 14 1 0.00 0.10 0.34 -0.04 -0.07 -0.14 -0.02 -0.06 0.20 15 1 -0.02 0.29 0.10 0.03 -0.23 -0.00 -0.05 0.09 0.08 16 1 -0.13 0.03 0.05 0.01 -0.15 -0.02 -0.11 -0.06 0.07 17 1 0.08 0.02 0.05 -0.04 -0.03 -0.27 -0.09 -0.04 -0.03 18 1 0.20 -0.02 -0.06 -0.11 0.13 -0.13 -0.15 0.02 0.04 19 1 0.01 -0.06 -0.14 -0.03 -0.05 -0.11 -0.06 -0.01 0.07 4 5 6 A A A Frequencies -- 222.0328 262.9796 320.5953 Red. masses -- 1.1253 1.4039 2.5546 Frc consts -- 0.0327 0.0572 0.1547 IR Inten -- 0.5052 3.8327 9.8012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.11 -0.00 0.02 -0.16 0.02 0.03 2 6 -0.02 -0.02 0.03 0.03 0.04 -0.01 -0.02 -0.00 -0.07 3 6 0.03 0.02 0.01 0.00 0.03 0.04 -0.13 -0.05 0.04 4 1 0.14 0.02 -0.14 -0.16 -0.04 0.46 -0.29 -0.06 0.27 5 1 0.08 0.15 0.13 -0.13 -0.23 -0.27 -0.13 -0.31 -0.05 6 1 -0.08 -0.08 0.03 0.29 0.35 -0.02 -0.07 0.12 0.04 7 6 0.00 -0.04 0.04 -0.02 0.03 -0.07 -0.02 0.04 -0.10 8 6 0.02 0.01 -0.02 -0.05 -0.04 0.02 0.15 0.03 0.01 9 6 -0.02 0.04 -0.03 -0.08 -0.03 -0.00 0.22 -0.03 0.07 10 1 -0.06 0.06 -0.04 -0.01 -0.08 0.02 0.24 -0.02 0.09 11 1 0.01 0.02 -0.01 -0.15 0.00 -0.03 0.11 0.01 0.04 12 1 0.03 0.03 -0.03 -0.04 -0.06 0.04 0.15 0.04 0.00 13 1 0.09 -0.02 -0.01 -0.14 0.00 0.01 0.05 0.02 -0.04 14 1 -0.00 -0.04 0.08 -0.01 0.03 -0.20 -0.04 0.04 -0.27 15 1 -0.03 0.02 0.03 -0.03 -0.12 -0.05 0.06 -0.20 -0.07 16 1 -0.04 -0.04 0.03 0.06 0.05 -0.02 0.02 0.01 -0.08 17 1 -0.23 -0.04 0.45 0.07 0.04 0.26 -0.33 -0.05 0.25 18 1 0.48 -0.16 -0.13 0.35 -0.14 -0.03 -0.04 -0.10 0.01 19 1 -0.31 0.18 -0.44 -0.00 0.03 -0.17 -0.26 0.26 -0.06 7 8 9 A A A Frequencies -- 365.3844 415.2086 442.4747 Red. masses -- 2.5372 2.2684 3.7034 Frc consts -- 0.1996 0.2304 0.4272 IR Inten -- 3.8319 2.8559 23.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 -0.07 0.08 -0.11 -0.01 -0.08 -0.05 -0.00 2 6 0.00 0.10 0.13 -0.15 -0.00 0.01 0.06 -0.10 0.04 3 6 -0.12 -0.04 -0.03 -0.02 0.17 -0.01 0.15 -0.06 -0.03 4 1 -0.33 0.06 -0.10 0.23 0.08 -0.04 0.28 -0.07 -0.15 5 1 -0.13 -0.16 -0.09 -0.03 0.39 0.05 0.10 0.13 -0.06 6 1 -0.04 -0.20 -0.05 -0.06 0.21 0.00 0.21 -0.16 -0.05 7 6 -0.01 -0.05 0.09 -0.15 -0.01 0.01 -0.13 0.34 -0.01 8 6 0.18 -0.12 0.00 0.09 0.01 -0.01 0.16 -0.08 0.10 9 6 -0.07 -0.02 -0.06 0.11 -0.04 0.03 -0.10 -0.06 -0.04 10 1 -0.12 0.03 -0.06 0.05 0.03 0.03 -0.18 -0.05 -0.09 11 1 -0.09 -0.04 -0.05 0.04 -0.03 0.03 -0.12 -0.00 -0.08 12 1 0.14 -0.04 -0.07 0.04 0.05 -0.06 -0.13 -0.03 -0.05 13 1 0.22 -0.15 -0.01 0.10 -0.03 -0.03 -0.12 -0.02 0.01 14 1 0.03 -0.03 -0.27 -0.14 -0.01 -0.27 -0.40 0.34 -0.23 15 1 -0.10 -0.34 0.14 -0.17 -0.32 0.05 -0.06 -0.08 0.05 16 1 -0.08 0.11 0.15 -0.21 0.00 0.02 0.05 -0.11 0.04 17 1 0.06 0.12 -0.22 0.32 0.08 -0.04 -0.20 -0.16 -0.03 18 1 0.11 0.37 -0.10 0.11 -0.17 -0.02 -0.10 0.03 -0.00 19 1 0.02 -0.00 -0.16 0.14 -0.39 -0.00 -0.10 0.08 -0.01 10 11 12 A A A Frequencies -- 467.3532 772.9230 791.7506 Red. masses -- 2.4383 1.6981 1.7027 Frc consts -- 0.3138 0.5977 0.6289 IR Inten -- 4.7198 7.0828 3.5202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.04 -0.10 0.00 0.02 0.07 0.03 2 6 0.05 -0.02 0.16 -0.04 -0.00 0.13 -0.04 -0.02 0.03 3 6 0.09 -0.09 -0.02 -0.06 0.06 0.01 0.01 -0.01 0.01 4 1 0.04 -0.04 -0.15 -0.05 0.09 -0.10 0.02 -0.00 -0.04 5 1 0.00 -0.01 -0.15 -0.16 0.19 -0.11 -0.05 0.05 -0.07 6 1 0.26 -0.28 -0.07 0.10 -0.08 -0.03 0.10 -0.07 -0.01 7 6 -0.12 -0.04 -0.05 0.14 0.05 -0.05 -0.12 -0.05 -0.16 8 6 -0.16 0.12 -0.05 0.01 -0.01 -0.02 0.07 -0.04 0.05 9 6 0.12 -0.00 0.07 -0.02 0.01 -0.03 0.01 -0.01 0.02 10 1 0.23 -0.06 0.11 0.41 -0.32 0.08 -0.04 -0.01 -0.02 11 1 -0.03 0.07 0.02 -0.28 0.27 -0.20 0.04 0.04 0.00 12 1 -0.07 0.08 0.01 0.30 0.00 0.08 0.21 -0.03 0.10 13 1 -0.20 0.11 -0.08 -0.28 -0.02 -0.15 0.09 -0.04 0.06 14 1 -0.04 -0.03 -0.37 0.15 0.05 0.01 -0.14 -0.10 0.58 15 1 -0.31 -0.31 -0.01 0.07 0.16 -0.06 -0.04 0.50 -0.24 16 1 0.09 -0.02 0.15 0.02 -0.02 0.11 0.20 0.06 -0.02 17 1 -0.07 -0.05 -0.14 -0.04 -0.13 -0.08 0.10 0.12 -0.05 18 1 0.10 0.30 -0.07 0.04 0.05 -0.03 0.15 0.20 -0.01 19 1 -0.06 0.01 -0.16 -0.08 -0.21 -0.09 -0.02 -0.11 -0.10 13 14 15 A A A Frequencies -- 842.7491 896.7453 938.1305 Red. masses -- 1.1438 1.4874 1.5571 Frc consts -- 0.4786 0.7047 0.8074 IR Inten -- 1.8256 1.1812 2.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.01 -0.11 0.01 0.04 -0.07 0.00 2 6 0.00 -0.00 -0.05 0.11 0.01 0.03 0.13 -0.01 -0.01 3 6 0.02 -0.03 -0.01 -0.05 0.10 -0.00 -0.03 0.07 -0.06 4 1 0.04 -0.05 0.06 -0.19 0.17 -0.09 -0.10 0.05 0.09 5 1 0.08 -0.08 0.07 -0.08 0.02 -0.07 0.13 -0.14 0.13 6 1 -0.07 0.06 0.01 0.01 -0.04 -0.02 -0.26 0.24 -0.00 7 6 -0.05 -0.01 0.05 0.00 -0.01 -0.05 -0.10 -0.02 0.06 8 6 -0.01 -0.00 0.02 -0.03 0.01 0.04 0.02 -0.01 -0.01 9 6 -0.01 -0.00 0.03 -0.01 -0.00 0.05 0.02 -0.00 -0.03 10 1 0.04 -0.44 -0.22 -0.42 -0.01 -0.26 0.23 0.02 0.15 11 1 0.11 0.44 -0.19 0.47 0.02 0.09 -0.32 0.03 -0.08 12 1 0.29 0.34 -0.10 -0.07 0.24 -0.13 0.08 -0.16 0.11 13 1 -0.11 -0.34 -0.25 0.09 -0.23 -0.07 -0.05 0.15 0.06 14 1 -0.01 -0.01 0.03 -0.03 -0.01 -0.05 0.02 -0.05 0.20 15 1 -0.12 0.00 0.06 0.10 -0.07 -0.04 -0.32 0.15 0.05 16 1 -0.11 -0.01 -0.02 0.27 0.09 -0.01 -0.02 0.20 0.01 17 1 0.01 0.05 0.05 -0.15 -0.27 -0.14 -0.24 -0.36 -0.13 18 1 -0.04 -0.06 0.02 0.01 0.13 -0.02 -0.06 0.17 0.01 19 1 0.06 0.11 0.07 -0.08 -0.05 -0.10 -0.03 0.22 -0.03 16 17 18 A A A Frequencies -- 949.7483 970.3113 1064.7537 Red. masses -- 1.2663 1.4924 1.1501 Frc consts -- 0.6730 0.8279 0.7682 IR Inten -- 2.4628 0.1268 14.7017 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.07 0.11 0.06 -0.02 0.01 -0.03 -0.02 2 6 -0.05 -0.05 0.00 0.02 -0.10 0.00 -0.02 0.06 0.01 3 6 -0.03 -0.06 -0.05 -0.12 0.02 0.02 0.01 -0.05 0.01 4 1 0.36 -0.28 0.22 0.21 -0.07 -0.10 0.13 -0.10 0.03 5 1 0.03 0.16 0.13 -0.32 0.45 -0.16 -0.02 0.07 0.01 6 1 -0.16 0.36 -0.00 0.18 0.02 -0.05 0.06 0.02 0.00 7 6 0.06 0.01 -0.02 0.00 -0.01 -0.00 -0.04 0.02 0.00 8 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.04 9 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 0.02 10 1 -0.06 0.01 -0.04 0.01 0.00 0.01 -0.20 0.02 -0.11 11 1 0.07 -0.02 0.02 -0.00 -0.01 0.00 0.40 -0.12 0.13 12 1 -0.06 0.05 -0.05 -0.00 -0.01 0.00 0.50 -0.23 0.30 13 1 -0.05 -0.03 -0.05 0.01 -0.01 0.00 -0.21 0.22 0.01 14 1 -0.09 0.03 -0.07 -0.03 -0.01 0.01 0.39 -0.01 -0.12 15 1 0.16 -0.07 -0.01 0.01 -0.02 -0.00 -0.10 0.08 -0.01 16 1 -0.09 0.35 -0.00 0.06 -0.32 -0.00 -0.11 0.09 0.03 17 1 -0.08 -0.15 -0.19 -0.18 -0.14 0.09 -0.06 -0.08 0.01 18 1 0.13 0.45 0.01 -0.17 -0.03 0.05 -0.07 -0.07 -0.00 19 1 -0.10 -0.04 -0.16 0.14 0.53 0.17 0.01 0.08 0.03 19 20 21 A A A Frequencies -- 1084.4536 1142.1824 1152.3258 Red. masses -- 1.2748 1.6897 1.3601 Frc consts -- 0.8833 1.2988 1.0641 IR Inten -- 10.9245 18.5766 11.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.05 0.02 -0.04 -0.02 0.03 0.05 2 6 -0.02 0.10 0.00 -0.06 -0.06 0.14 0.04 -0.06 -0.06 3 6 0.01 -0.06 0.02 0.04 0.04 -0.08 -0.02 0.03 0.00 4 1 0.17 -0.12 0.01 -0.18 0.06 0.15 -0.04 0.05 -0.05 5 1 -0.05 0.11 -0.01 0.23 -0.25 0.16 -0.03 -0.00 -0.04 6 1 0.11 -0.00 0.00 -0.32 0.13 0.01 0.01 -0.02 -0.01 7 6 -0.03 0.03 -0.03 0.05 0.01 -0.11 -0.05 -0.00 0.05 8 6 -0.03 -0.01 0.04 0.00 0.02 0.04 0.01 0.05 -0.01 9 6 -0.02 0.01 -0.02 -0.05 0.01 -0.01 -0.09 0.01 -0.04 10 1 0.27 -0.10 0.13 0.13 -0.11 0.06 0.49 -0.41 0.15 11 1 -0.05 -0.05 0.01 0.29 -0.25 0.16 0.38 -0.33 0.18 12 1 -0.11 0.20 -0.13 -0.01 0.11 -0.03 0.15 0.05 0.05 13 1 0.64 -0.23 0.18 0.10 -0.05 0.03 0.10 0.13 0.07 14 1 0.39 -0.02 -0.03 -0.06 0.02 0.00 -0.03 0.02 -0.05 15 1 -0.08 0.05 -0.04 -0.12 0.01 -0.11 0.15 -0.08 0.06 16 1 0.00 0.17 -0.01 -0.36 -0.19 0.21 0.20 -0.11 -0.10 17 1 -0.08 -0.12 -0.01 -0.07 -0.03 0.13 0.09 0.09 -0.07 18 1 -0.09 -0.04 -0.01 -0.15 -0.12 0.02 0.14 0.15 0.00 19 1 -0.01 0.09 0.00 0.11 0.22 0.13 -0.06 -0.13 -0.07 22 23 24 A A A Frequencies -- 1170.7998 1191.2148 1232.1088 Red. masses -- 1.4641 1.5765 1.2901 Frc consts -- 1.1824 1.3180 1.1539 IR Inten -- 23.6229 3.4393 2.1351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 -0.09 0.02 -0.05 0.02 0.01 0.05 2 6 0.07 -0.09 0.02 0.14 0.02 0.06 -0.03 -0.05 -0.03 3 6 -0.04 0.02 -0.05 -0.08 -0.04 -0.05 0.02 0.03 -0.00 4 1 0.01 -0.02 0.05 0.24 -0.19 0.09 -0.08 0.06 -0.01 5 1 0.02 0.02 0.05 -0.06 0.23 0.07 0.03 -0.09 -0.02 6 1 -0.15 0.17 -0.02 -0.07 0.30 -0.04 -0.05 -0.05 0.01 7 6 0.02 0.07 -0.00 0.01 -0.03 -0.01 -0.03 0.01 -0.01 8 6 -0.09 0.00 -0.03 0.05 -0.01 0.03 0.05 -0.04 -0.05 9 6 0.02 -0.06 0.02 -0.02 0.04 0.01 -0.02 0.05 0.08 10 1 -0.24 0.09 -0.08 0.09 -0.05 0.03 -0.02 -0.16 -0.06 11 1 -0.20 0.11 -0.09 0.15 -0.01 0.06 0.11 0.34 -0.05 12 1 0.42 -0.00 0.17 -0.34 -0.02 -0.12 -0.47 -0.26 -0.11 13 1 0.52 -0.00 0.22 -0.23 0.00 -0.08 0.04 0.12 0.05 14 1 0.18 0.05 -0.09 0.09 -0.03 0.02 0.52 -0.05 -0.15 15 1 -0.12 -0.03 0.01 -0.36 0.09 -0.02 -0.04 0.14 -0.04 16 1 0.05 -0.26 0.03 0.12 -0.00 0.06 -0.11 -0.29 -0.00 17 1 0.15 0.20 0.00 0.17 0.27 0.10 0.00 -0.03 -0.07 18 1 0.13 0.02 -0.01 0.05 -0.31 -0.05 0.07 0.20 0.03 19 1 -0.03 -0.19 -0.02 0.04 -0.26 0.07 -0.05 -0.00 -0.06 25 26 27 A A A Frequencies -- 1252.0301 1276.2887 1341.6159 Red. masses -- 1.3668 1.2806 1.6811 Frc consts -- 1.2624 1.2290 1.7828 IR Inten -- 4.1999 14.4002 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 -0.00 0.01 -0.03 -0.01 0.00 0.00 2 6 -0.00 -0.03 -0.06 -0.01 -0.01 0.07 0.03 -0.00 0.00 3 6 0.00 0.01 0.01 -0.00 0.00 -0.06 -0.01 0.00 0.01 4 1 -0.03 0.04 -0.05 0.01 -0.05 0.11 0.04 -0.00 -0.03 5 1 -0.02 -0.03 -0.04 0.10 -0.06 0.09 -0.03 -0.00 -0.01 6 1 0.02 -0.05 0.01 -0.12 0.10 -0.02 0.05 -0.02 0.00 7 6 0.00 0.02 -0.01 -0.11 0.01 0.02 -0.02 -0.03 -0.02 8 6 -0.02 -0.03 0.11 -0.01 -0.01 0.01 0.08 0.17 0.03 9 6 0.04 0.04 -0.09 0.02 0.02 -0.04 -0.03 -0.15 -0.01 10 1 0.03 0.38 0.12 0.05 0.16 0.06 -0.27 -0.23 -0.22 11 1 -0.02 -0.28 0.08 -0.08 0.01 -0.04 -0.36 -0.23 -0.02 12 1 0.10 0.25 -0.04 0.01 0.01 0.01 -0.11 0.36 -0.14 13 1 -0.31 -0.33 -0.20 -0.15 -0.15 -0.13 -0.14 0.34 0.03 14 1 0.37 -0.03 -0.03 0.35 -0.05 0.00 0.40 -0.12 0.10 15 1 -0.31 0.01 0.00 0.74 -0.05 0.02 0.14 0.05 -0.03 16 1 -0.14 -0.26 -0.02 0.33 -0.06 0.00 -0.27 0.00 0.07 17 1 0.02 -0.03 -0.11 0.00 0.05 0.09 0.01 0.01 -0.01 18 1 0.11 0.16 0.02 -0.03 -0.08 -0.01 0.03 0.00 -0.00 19 1 -0.06 -0.08 -0.08 0.06 0.03 0.07 -0.00 -0.02 0.01 28 29 30 A A A Frequencies -- 1356.9583 1378.4898 1439.4971 Red. masses -- 1.4064 1.3063 1.2122 Frc consts -- 1.5258 1.4625 1.4800 IR Inten -- 1.9679 5.0455 10.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.02 0.01 -0.04 0.03 0.08 0.01 2 6 0.07 -0.15 -0.01 -0.10 -0.09 0.01 -0.00 -0.02 -0.00 3 6 -0.00 0.03 0.06 0.03 0.02 -0.01 -0.07 0.07 -0.02 4 1 -0.07 0.11 -0.12 -0.06 0.03 0.05 0.38 -0.14 0.11 5 1 -0.10 -0.00 -0.12 0.01 -0.07 -0.06 0.15 -0.38 0.18 6 1 0.07 -0.11 0.04 -0.12 -0.06 0.02 0.29 -0.32 -0.09 7 6 -0.02 0.02 -0.01 0.04 0.01 0.03 0.01 0.01 -0.00 8 6 -0.02 -0.03 -0.00 0.02 0.02 0.02 -0.00 -0.00 -0.01 9 6 0.00 0.03 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 10 1 0.06 0.07 0.06 -0.07 -0.01 -0.04 0.01 0.00 0.01 11 1 0.06 0.06 -0.01 -0.04 -0.04 0.01 0.02 0.02 -0.00 12 1 -0.01 -0.04 0.01 -0.02 0.09 -0.05 0.00 -0.02 0.01 13 1 0.02 -0.08 -0.02 -0.05 0.07 0.02 0.02 0.01 0.01 14 1 0.16 -0.01 -0.02 0.23 -0.01 -0.11 0.03 -0.00 0.06 15 1 0.15 -0.02 -0.01 -0.40 0.04 0.03 -0.03 -0.07 0.01 16 1 -0.47 0.73 0.07 0.67 0.40 -0.18 0.02 0.04 -0.01 17 1 0.06 0.13 0.06 -0.00 0.06 0.12 -0.26 -0.21 -0.09 18 1 0.05 -0.08 -0.04 -0.08 -0.02 -0.01 -0.15 -0.33 0.08 19 1 0.07 -0.01 0.10 0.05 0.08 0.05 -0.02 -0.34 -0.17 31 32 33 A A A Frequencies -- 1451.0785 1461.9831 1500.7160 Red. masses -- 1.0744 1.1972 1.1053 Frc consts -- 1.3329 1.5076 1.4667 IR Inten -- 7.9935 5.4794 13.2085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 -0.09 -0.02 -0.00 0.00 0.01 2 6 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 3 6 -0.02 0.02 -0.01 -0.06 0.05 -0.02 0.00 0.00 -0.01 4 1 0.11 -0.06 0.08 0.28 -0.11 0.08 -0.03 -0.01 0.08 5 1 0.03 -0.09 0.04 0.14 -0.28 0.20 -0.00 0.05 0.01 6 1 0.05 -0.13 -0.02 0.27 -0.22 -0.09 -0.02 -0.05 -0.00 7 6 -0.01 -0.05 0.04 0.01 0.01 -0.01 -0.00 -0.01 0.00 8 6 -0.00 0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.04 0.00 9 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.07 -0.01 10 1 -0.02 -0.01 -0.04 0.00 0.02 0.01 0.09 0.36 0.35 11 1 -0.06 -0.09 0.02 0.03 0.03 -0.00 0.30 0.35 -0.20 12 1 0.01 0.03 0.02 -0.00 0.00 -0.01 0.09 0.39 -0.25 13 1 0.04 -0.07 0.00 -0.03 0.02 -0.00 -0.09 0.39 0.24 14 1 -0.18 0.06 -0.61 0.01 -0.01 0.17 -0.02 -0.00 -0.05 15 1 0.08 0.68 -0.10 -0.07 -0.19 0.02 0.04 0.06 -0.01 16 1 -0.04 -0.00 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 17 1 0.03 0.02 -0.00 0.28 0.25 0.12 0.02 -0.01 -0.09 18 1 0.09 0.04 -0.03 0.19 0.39 -0.10 0.04 -0.07 0.00 19 1 0.03 0.06 0.09 0.04 0.38 0.23 -0.02 0.05 -0.01 34 35 36 A A A Frequencies -- 1508.6685 1520.6771 1531.5569 Red. masses -- 1.0442 1.0464 1.0465 Frc consts -- 1.4003 1.4257 1.4463 IR Inten -- 0.3312 6.4380 16.1059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.02 0.02 0.01 -0.00 -0.03 2 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.02 0.01 -0.03 3 6 0.02 0.01 -0.03 -0.02 -0.02 -0.02 0.01 0.01 -0.03 4 1 -0.14 -0.08 0.47 -0.30 0.08 0.04 -0.15 -0.07 0.44 5 1 -0.03 0.29 0.01 0.19 0.22 0.41 -0.03 0.31 0.03 6 1 -0.11 -0.39 0.00 0.40 0.08 -0.10 -0.07 -0.37 -0.01 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.07 -0.06 -0.00 -0.00 -0.01 0.01 0.01 0.02 11 1 -0.06 -0.06 0.03 -0.01 -0.02 0.01 0.01 0.01 -0.01 12 1 -0.02 -0.06 0.03 -0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.01 -0.05 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 14 1 0.02 -0.01 0.06 0.02 0.00 -0.06 0.01 -0.00 0.03 15 1 -0.01 -0.07 0.01 -0.00 0.06 -0.01 -0.01 -0.02 0.00 16 1 -0.00 0.04 -0.00 -0.02 0.07 -0.00 -0.08 -0.03 -0.01 17 1 0.13 -0.02 -0.45 0.23 0.18 0.03 -0.19 -0.01 0.47 18 1 0.24 -0.32 -0.02 -0.40 -0.01 0.10 -0.15 0.35 -0.01 19 1 -0.07 0.27 0.01 -0.23 0.11 -0.37 0.12 -0.33 0.07 37 38 39 A A A Frequencies -- 1535.6566 1582.7251 2922.7026 Red. masses -- 1.0510 1.5597 1.0684 Frc consts -- 1.4602 2.3020 5.3772 IR Inten -- 16.3285 1.3575 15.2633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.29 0.11 -0.07 -0.01 0.00 -0.00 0.00 0.01 0.00 5 1 0.18 0.16 0.37 -0.00 0.01 0.01 0.00 -0.00 -0.00 6 1 0.37 0.17 -0.09 0.01 -0.01 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.07 -0.00 8 6 0.00 0.00 -0.00 0.04 0.16 0.02 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.07 -0.13 -0.03 0.00 -0.01 0.00 10 1 -0.00 -0.01 -0.00 0.03 0.27 0.33 -0.03 -0.01 0.01 11 1 0.00 0.00 0.00 0.26 0.27 -0.21 -0.01 -0.01 -0.03 12 1 -0.00 -0.00 -0.00 -0.15 -0.40 0.33 -0.01 0.00 -0.00 13 1 0.02 0.01 0.01 0.12 -0.41 -0.33 -0.01 0.00 -0.00 14 1 0.03 -0.00 -0.01 0.03 -0.02 -0.01 0.13 0.98 0.09 15 1 -0.04 -0.01 0.00 -0.06 0.05 -0.00 -0.00 -0.04 -0.06 16 1 0.04 0.01 -0.03 0.00 0.01 -0.01 -0.00 0.00 -0.01 17 1 -0.26 -0.21 -0.07 0.02 0.01 -0.03 -0.00 0.01 -0.00 18 1 0.42 -0.03 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.25 -0.12 0.38 -0.01 0.03 -0.01 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 3045.0880 3055.4381 3060.5091 Red. masses -- 1.0843 1.0366 1.0379 Frc consts -- 5.9239 5.7019 5.7280 IR Inten -- 5.9571 12.4410 5.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 0.01 -0.01 -0.04 -0.02 2 6 -0.02 -0.00 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 6 0.00 0.00 0.01 -0.02 0.04 -0.02 -0.01 0.02 -0.00 4 1 -0.01 -0.01 -0.00 -0.21 -0.55 -0.17 -0.08 -0.22 -0.07 5 1 -0.00 0.00 0.00 0.35 0.08 -0.21 0.12 0.03 -0.07 6 1 -0.03 0.00 -0.12 0.12 -0.00 0.56 0.04 -0.00 0.19 7 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 14 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 15 1 -0.00 -0.01 -0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 1 0.21 0.04 0.95 0.01 0.00 0.03 0.02 0.00 0.11 17 1 0.00 -0.01 0.00 0.13 -0.14 0.05 -0.37 0.42 -0.14 18 1 -0.03 -0.01 -0.14 -0.05 -0.01 -0.22 0.13 0.03 0.58 19 1 -0.01 -0.00 0.01 -0.14 -0.02 0.08 0.36 0.05 -0.22 43 44 45 A A A Frequencies -- 3123.3304 3126.7415 3140.2917 Red. masses -- 1.1039 1.1030 1.1019 Frc consts -- 6.3449 6.3532 6.4024 IR Inten -- 12.0728 21.9686 3.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 -0.05 0.04 -0.06 -0.05 0.01 0.04 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 3 6 -0.03 -0.05 -0.06 -0.02 -0.02 -0.02 0.04 0.02 -0.04 4 1 0.22 0.58 0.17 0.09 0.25 0.07 -0.06 -0.18 -0.06 5 1 0.03 -0.00 -0.04 0.05 0.01 -0.04 -0.51 -0.11 0.30 6 1 0.13 -0.02 0.63 0.05 -0.01 0.26 0.05 0.00 0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 13 1 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 14 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.01 -0.04 -0.00 -0.01 -0.06 -0.00 -0.00 -0.01 16 1 0.01 -0.00 0.05 0.03 0.01 0.12 -0.00 -0.00 -0.01 17 1 -0.19 0.21 -0.06 0.43 -0.49 0.15 0.15 -0.18 0.07 18 1 -0.06 -0.02 -0.26 0.12 0.05 0.60 -0.06 -0.01 -0.22 19 1 0.03 0.00 -0.01 0.01 0.01 -0.03 0.56 0.10 -0.34 46 47 48 A A A Frequencies -- 3143.5134 3145.4359 3172.1897 Red. masses -- 1.0896 1.0983 1.0570 Frc consts -- 6.3437 6.4023 6.2669 IR Inten -- 2.8820 7.0070 8.7680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.00 0.04 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 3 6 -0.02 -0.01 0.01 -0.04 -0.02 0.04 0.00 0.00 -0.00 4 1 0.03 0.09 0.03 0.05 0.14 0.05 -0.00 -0.00 -0.00 5 1 0.24 0.05 -0.14 0.52 0.11 -0.30 -0.00 -0.00 0.00 6 1 -0.02 -0.00 -0.06 -0.07 0.00 -0.25 -0.00 0.00 -0.00 7 6 -0.00 -0.01 -0.08 0.00 0.01 0.03 0.00 -0.00 0.00 8 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01 10 1 0.00 0.01 -0.01 0.00 -0.00 0.00 0.38 0.32 -0.50 11 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.07 0.32 0.62 12 1 0.03 -0.05 -0.06 -0.02 0.03 0.04 0.01 -0.01 -0.01 13 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 14 1 0.01 0.04 -0.01 -0.00 -0.02 0.01 0.00 0.03 0.00 15 1 0.02 0.14 0.89 -0.01 -0.06 -0.40 0.00 -0.00 -0.03 16 1 0.01 0.00 0.04 -0.02 -0.00 -0.09 -0.00 -0.00 -0.01 17 1 0.06 -0.07 0.03 0.09 -0.11 0.04 -0.01 0.01 -0.00 18 1 -0.02 -0.00 -0.08 -0.06 -0.01 -0.21 -0.00 -0.00 -0.00 19 1 0.22 0.04 -0.13 0.45 0.08 -0.27 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3178.8630 3263.8430 3281.9579 Red. masses -- 1.0571 1.1229 1.1209 Frc consts -- 6.2937 7.0476 7.1134 IR Inten -- 3.9774 0.1527 16.9493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.07 -0.00 0.03 -0.00 -0.08 0.02 -0.00 -0.05 9 6 -0.00 -0.00 -0.00 -0.02 0.00 0.05 0.03 0.00 -0.08 10 1 -0.01 -0.01 0.01 0.21 0.18 -0.28 -0.31 -0.27 0.41 11 1 0.00 -0.01 -0.02 0.04 -0.18 -0.35 -0.05 0.27 0.51 12 1 0.21 -0.37 -0.55 -0.18 0.31 0.46 -0.12 0.22 0.31 13 1 -0.24 -0.36 0.56 -0.19 -0.30 0.46 -0.13 -0.21 0.31 14 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.02 -0.09 -0.00 0.00 0.04 0.00 0.00 0.02 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 85.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.134635 808.998665 1014.142931 X 0.999979 0.005823 -0.002752 Y -0.005820 0.999982 0.001084 Z 0.002758 -0.001068 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27572 0.10706 0.08541 Rotational constants (GHZ): 5.74512 2.23083 1.77957 Zero-point vibrational energy 465958.6 (Joules/Mol) 111.36677 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.79 144.69 314.71 319.46 378.37 (Kelvin) 461.27 525.71 597.39 636.62 672.42 1112.06 1139.15 1212.53 1290.22 1349.76 1366.48 1396.06 1531.94 1560.29 1643.35 1657.94 1684.52 1713.89 1772.73 1801.39 1836.29 1930.29 1952.36 1983.34 2071.12 2087.78 2103.47 2159.20 2170.64 2187.92 2203.57 2209.47 2277.19 4205.12 4381.20 4396.09 4403.39 4493.78 4498.68 4518.18 4522.81 4525.58 4564.07 4573.67 4695.94 4722.01 Zero-point correction= 0.177474 (Hartree/Particle) Thermal correction to Energy= 0.185544 Thermal correction to Enthalpy= 0.186488 Thermal correction to Gibbs Free Energy= 0.145842 Sum of electronic and zero-point Energies= -235.969779 Sum of electronic and thermal Energies= -235.961709 Sum of electronic and thermal Enthalpies= -235.960765 Sum of electronic and thermal Free Energies= -236.001411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.431 29.370 85.547 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 27.046 Vibrational 114.653 23.408 19.263 Vibration 1 0.602 1.957 3.686 Vibration 2 0.604 1.949 3.443 Vibration 3 0.647 1.813 1.970 Vibration 4 0.648 1.808 1.942 Vibration 5 0.670 1.741 1.642 Vibration 6 0.706 1.634 1.307 Vibration 7 0.739 1.543 1.099 Vibration 8 0.779 1.437 0.908 Vibration 9 0.802 1.377 0.819 Vibration 10 0.825 1.322 0.745 Q Log10(Q) Ln(Q) Total Bot 0.826684D-67 -67.082661 -154.463534 Total V=0 0.354613D+15 14.549755 33.502050 Vib (Bot) 0.147418D-79 -79.831449 -183.818704 Vib (Bot) 1 0.231540D+01 0.364626 0.839581 Vib (Bot) 2 0.204051D+01 0.309739 0.713200 Vib (Bot) 3 0.904775D+00 -0.043459 -0.100069 Vib (Bot) 4 0.890113D+00 -0.050555 -0.116407 Vib (Bot) 5 0.737493D+00 -0.132242 -0.304499 Vib (Bot) 6 0.586145D+00 -0.231995 -0.534188 Vib (Bot) 7 0.499830D+00 -0.301178 -0.693488 Vib (Bot) 8 0.424437D+00 -0.372186 -0.856991 Vib (Bot) 9 0.389920D+00 -0.409024 -0.941813 Vib (Bot) 10 0.361717D+00 -0.441631 -1.016893 Vib (V=0) 0.632364D+02 1.800967 4.146879 Vib (V=0) 1 0.286877D+01 0.457696 1.053883 Vib (V=0) 2 0.260088D+01 0.415120 0.955849 Vib (V=0) 3 0.153374D+01 0.185752 0.427709 Vib (V=0) 4 0.152093D+01 0.182110 0.419323 Vib (V=0) 5 0.139101D+01 0.143330 0.330029 Vib (V=0) 6 0.127043D+01 0.103952 0.239357 Vib (V=0) 7 0.120699D+01 0.081702 0.188127 Vib (V=0) 8 0.115586D+01 0.062904 0.144841 Vib (V=0) 9 0.113406D+01 0.054638 0.125808 Vib (V=0) 10 0.111712D+01 0.048100 0.110755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308575D+08 7.489361 17.244892 Rotational 0.181730D+06 5.259427 12.110278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002306 -0.000050567 0.000056024 2 6 0.000110882 -0.000105537 -0.000067661 3 6 -0.000052097 0.000008847 0.000001657 4 1 0.000018211 -0.000000356 -0.000038856 5 1 -0.000035135 0.000037632 0.000009003 6 1 -0.000020952 -0.000021520 0.000024223 7 6 0.000099258 0.000074872 0.000093160 8 6 -0.000053829 -0.000003709 0.000118405 9 6 -0.000022943 -0.000043882 -0.000160920 10 1 0.000002749 0.000001354 0.000016638 11 1 0.000010478 0.000008306 0.000026495 12 1 -0.000006311 0.000010982 0.000002927 13 1 0.000016232 0.000020856 -0.000004918 14 1 -0.000050177 0.000014101 -0.000070380 15 1 -0.000003608 -0.000027813 0.000023617 16 1 0.000007243 0.000027328 -0.000017267 17 1 0.000031997 0.000012285 -0.000000469 18 1 -0.000027306 -0.000012944 0.000001354 19 1 -0.000026999 0.000049765 -0.000013031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160920 RMS 0.000047687 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122089 RMS 0.000025921 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00140 0.00221 0.00304 0.00412 0.01264 Eigenvalues --- 0.02591 0.02644 0.03272 0.03526 0.04158 Eigenvalues --- 0.04332 0.04397 0.04635 0.04680 0.04869 Eigenvalues --- 0.04910 0.05365 0.05541 0.06975 0.09436 Eigenvalues --- 0.10289 0.10833 0.12444 0.12622 0.12950 Eigenvalues --- 0.13231 0.13562 0.13893 0.14910 0.15320 Eigenvalues --- 0.18058 0.18257 0.20168 0.25854 0.28344 Eigenvalues --- 0.29947 0.30464 0.32478 0.33284 0.33811 Eigenvalues --- 0.33967 0.34114 0.34252 0.34910 0.34926 Eigenvalues --- 0.35010 0.36422 0.36645 0.36741 0.36876 Eigenvalues --- 0.49773 Angle between quadratic step and forces= 68.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059606 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89984 -0.00004 0.00000 -0.00023 -0.00023 2.89961 R2 2.06980 -0.00003 0.00000 -0.00008 -0.00008 2.06972 R3 2.07131 -0.00002 0.00000 -0.00005 -0.00005 2.07126 R4 2.06737 -0.00005 0.00000 -0.00016 -0.00016 2.06721 R5 2.90601 -0.00008 0.00000 -0.00028 -0.00028 2.90573 R6 2.93791 0.00006 0.00000 0.00015 0.00015 2.93806 R7 2.07611 -0.00003 0.00000 -0.00008 -0.00008 2.07603 R8 2.07121 -0.00004 0.00000 -0.00012 -0.00012 2.07109 R9 2.06735 -0.00005 0.00000 -0.00013 -0.00013 2.06722 R10 2.07122 -0.00004 0.00000 -0.00010 -0.00010 2.07111 R11 3.17412 0.00005 0.00000 0.00177 0.00177 3.17589 R12 2.10196 -0.00007 0.00000 -0.00049 -0.00049 2.10147 R13 2.06504 -0.00004 0.00000 -0.00010 -0.00010 2.06494 R14 2.64562 -0.00012 0.00000 -0.00060 -0.00060 2.64502 R15 2.05191 0.00001 0.00000 0.00002 0.00002 2.05194 R16 2.05176 -0.00002 0.00000 -0.00009 -0.00009 2.05167 R17 2.05580 0.00001 0.00000 0.00003 0.00003 2.05583 R18 2.05561 0.00001 0.00000 0.00004 0.00004 2.05565 A1 1.97311 0.00001 0.00000 0.00007 0.00007 1.97318 A2 1.93878 0.00001 0.00000 0.00005 0.00005 1.93883 A3 1.90984 0.00003 0.00000 0.00029 0.00029 1.91012 A4 1.88944 -0.00002 0.00000 -0.00029 -0.00029 1.88915 A5 1.87260 -0.00001 0.00000 -0.00009 -0.00009 1.87252 A6 1.87649 -0.00001 0.00000 -0.00004 -0.00004 1.87645 A7 1.94843 0.00003 0.00000 0.00023 0.00023 1.94866 A8 1.93830 -0.00000 0.00000 0.00020 0.00020 1.93849 A9 1.91065 -0.00001 0.00000 -0.00000 -0.00000 1.91065 A10 1.89464 -0.00003 0.00000 -0.00034 -0.00034 1.89430 A11 1.89575 0.00000 0.00000 0.00001 0.00001 1.89576 A12 1.87410 0.00000 0.00000 -0.00011 -0.00011 1.87399 A13 1.95440 0.00002 0.00000 0.00016 0.00016 1.95457 A14 1.91295 -0.00002 0.00000 -0.00011 -0.00011 1.91284 A15 1.94460 0.00000 0.00000 0.00006 0.00006 1.94466 A16 1.87980 -0.00000 0.00000 -0.00004 -0.00004 1.87976 A17 1.89296 -0.00002 0.00000 -0.00013 -0.00013 1.89283 A18 1.87635 0.00001 0.00000 0.00004 0.00004 1.87639 A19 1.92118 -0.00004 0.00000 -0.00050 -0.00050 1.92069 A20 1.85585 0.00005 0.00000 0.00089 0.00089 1.85673 A21 2.04236 -0.00000 0.00000 -0.00001 -0.00001 2.04235 A22 2.05329 -0.00002 0.00000 0.00010 0.00010 2.05339 A23 1.79084 0.00002 0.00000 -0.00071 -0.00071 1.79013 A24 1.80627 -0.00001 0.00000 0.00022 0.00022 1.80648 A25 1.31633 0.00001 0.00000 -0.00003 -0.00003 1.31630 A26 1.91425 0.00000 0.00000 -0.00029 -0.00029 1.91395 A27 1.90542 -0.00001 0.00000 -0.00056 -0.00056 1.90486 A28 2.08463 -0.00001 0.00000 0.00000 0.00000 2.08463 A29 2.07243 0.00001 0.00000 0.00038 0.00038 2.07281 A30 2.01848 0.00000 0.00000 0.00009 0.00009 2.01857 A31 2.12290 0.00000 0.00000 0.00005 0.00005 2.12295 A32 2.11187 0.00002 0.00000 0.00030 0.00030 2.11217 A33 2.04542 -0.00003 0.00000 -0.00031 -0.00031 2.04511 D1 3.10135 0.00001 0.00000 -0.00029 -0.00029 3.10105 D2 -1.06474 0.00000 0.00000 -0.00043 -0.00043 -1.06517 D3 1.00169 0.00000 0.00000 -0.00045 -0.00045 1.00123 D4 -1.05368 -0.00000 0.00000 -0.00059 -0.00059 -1.05427 D5 1.06342 -0.00001 0.00000 -0.00072 -0.00072 1.06270 D6 3.12984 -0.00001 0.00000 -0.00074 -0.00074 3.12910 D7 1.01547 0.00001 0.00000 -0.00043 -0.00043 1.01504 D8 3.13258 -0.00000 0.00000 -0.00057 -0.00057 3.13201 D9 -1.08419 -0.00001 0.00000 -0.00059 -0.00059 -1.08478 D10 -3.08096 -0.00000 0.00000 -0.00034 -0.00034 -3.08131 D11 -0.99593 -0.00000 0.00000 -0.00036 -0.00036 -0.99629 D12 1.07863 -0.00000 0.00000 -0.00034 -0.00034 1.07829 D13 1.05997 -0.00000 0.00000 -0.00051 -0.00051 1.05947 D14 -3.13817 -0.00001 0.00000 -0.00052 -0.00052 -3.13870 D15 -1.06362 -0.00000 0.00000 -0.00050 -0.00050 -1.06412 D16 -0.97259 0.00000 0.00000 -0.00019 -0.00019 -0.97278 D17 1.11245 0.00000 0.00000 -0.00021 -0.00021 1.11224 D18 -3.09618 0.00000 0.00000 -0.00019 -0.00019 -3.09637 D19 1.13809 -0.00001 0.00000 -0.00054 -0.00054 1.13755 D20 -2.90317 -0.00002 0.00000 -0.00012 -0.00012 -2.90329 D21 -0.89637 -0.00001 0.00000 0.00077 0.00077 -0.89560 D22 -2.99673 0.00002 0.00000 -0.00035 -0.00035 -2.99709 D23 -0.75481 -0.00000 0.00000 0.00007 0.00007 -0.75474 D24 1.25199 0.00001 0.00000 0.00096 0.00096 1.25295 D25 -0.95028 0.00001 0.00000 -0.00058 -0.00058 -0.95086 D26 1.29165 -0.00001 0.00000 -0.00016 -0.00016 1.29149 D27 -2.98474 0.00000 0.00000 0.00073 0.00073 -2.98401 D28 2.15791 0.00001 0.00000 -0.00028 -0.00028 2.15763 D29 -2.09180 0.00000 0.00000 -0.00025 -0.00025 -2.09205 D30 0.13641 0.00000 0.00000 -0.00074 -0.00074 0.13567 D31 0.02921 -0.00001 0.00000 -0.00114 -0.00114 0.02807 D32 2.06269 -0.00001 0.00000 -0.00111 -0.00111 2.06158 D33 -1.99229 -0.00002 0.00000 -0.00160 -0.00160 -1.99389 D34 -1.93899 0.00001 0.00000 -0.00098 -0.00098 -1.93998 D35 0.09449 -0.00000 0.00000 -0.00095 -0.00095 0.09353 D36 2.32269 -0.00001 0.00000 -0.00144 -0.00144 2.32125 D37 1.61035 0.00000 0.00000 0.00014 0.00014 1.61049 D38 -1.61669 0.00001 0.00000 0.00056 0.00056 -1.61612 D39 -0.21595 -0.00001 0.00000 0.00049 0.00049 -0.21546 D40 2.84020 0.00000 0.00000 0.00091 0.00091 2.84111 D41 -2.85517 -0.00001 0.00000 -0.00057 -0.00057 -2.85573 D42 0.20098 0.00000 0.00000 -0.00014 -0.00014 0.20084 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-2.327457D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5344 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0939 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5376 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.5548 -DE/DX = 0.0001 ! ! R7 R(2,16) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.096 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0939 -DE/DX = -0.0001 ! ! R10 R(3,6) 1.096 -DE/DX = 0.0 ! ! R11 R(7,8) 1.6806 -DE/DX = 0.0001 ! ! R12 R(7,14) 1.112 -DE/DX = -0.0001 ! ! R13 R(7,15) 1.0927 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3997 -DE/DX = -0.0001 ! ! R15 R(8,12) 1.0858 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0857 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,17) 113.055 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.0866 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.442 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.2402 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.2875 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.5126 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6498 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.0674 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.4721 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.5352 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.6191 -DE/DX = 0.0 ! ! A12 A(7,2,16) 107.3715 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9884 -DE/DX = 0.0 ! ! A14 A(2,3,5) 109.5979 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.4209 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.7024 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.4512 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5094 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0473 -DE/DX = 0.0 ! ! A20 A(2,7,14) 106.3831 -DE/DX = 0.0 ! ! A21 A(2,7,15) 117.0179 -DE/DX = 0.0 ! ! A22 A(8,7,14) 117.6507 -DE/DX = 0.0 ! ! A23 A(8,7,15) 102.5668 -DE/DX = 0.0 ! ! A24 A(14,7,15) 103.5039 -DE/DX = 0.0 ! ! A25 A(7,8,9) 75.4187 -DE/DX = 0.0 ! ! A26 A(7,8,12) 109.6615 -DE/DX = 0.0 ! ! A27 A(7,8,13) 109.1404 -DE/DX = 0.0 ! ! A28 A(9,8,12) 119.4405 -DE/DX = 0.0 ! ! A29 A(9,8,13) 118.763 -DE/DX = 0.0 ! ! A30 A(12,8,13) 115.6558 -DE/DX = 0.0 ! ! A31 A(8,9,10) 121.6359 -DE/DX = 0.0 ! ! A32 A(8,9,11) 121.0183 -DE/DX = 0.0 ! ! A33 A(10,9,11) 117.176 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 177.6772 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -61.0296 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 57.3664 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -60.4052 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 60.888 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) 179.284 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 58.1576 -DE/DX = 0.0 ! ! D8 D(19,1,2,7) 179.4508 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -62.1532 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.5458 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -57.0831 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 61.7815 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 60.7031 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.8342 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.9696 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -55.7362 -DE/DX = 0.0 ! ! D17 D(16,2,3,5) 63.7265 -DE/DX = 0.0 ! ! D18 D(16,2,3,6) -177.4089 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 65.1768 -DE/DX = 0.0 ! ! D20 D(1,2,7,14) -166.3462 -DE/DX = 0.0 ! ! D21 D(1,2,7,15) -51.3142 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -171.7203 -DE/DX = 0.0 ! ! D23 D(3,2,7,14) -43.2434 -DE/DX = 0.0 ! ! D24 D(3,2,7,15) 71.7887 -DE/DX = 0.0 ! ! D25 D(16,2,7,8) -54.4801 -DE/DX = 0.0 ! ! D26 D(16,2,7,14) 73.9968 -DE/DX = 0.0 ! ! D27 D(16,2,7,15) -170.9711 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) 123.6231 -DE/DX = 0.0 ! ! D29 D(2,7,8,12) -119.8654 -DE/DX = 0.0 ! ! D30 D(2,7,8,13) 7.7733 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 1.6081 -DE/DX = 0.0 ! ! D32 D(14,7,8,12) 118.1196 -DE/DX = 0.0 ! ! D33 D(14,7,8,13) -114.2417 -DE/DX = 0.0 ! ! D34 D(15,7,8,9) -111.1524 -DE/DX = 0.0 ! ! D35 D(15,7,8,12) 5.3591 -DE/DX = 0.0 ! ! D36 D(15,7,8,13) 132.9979 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) 92.274 -DE/DX = 0.0 ! ! D38 D(7,8,9,11) -92.597 -DE/DX = 0.0 ! ! D39 D(12,8,9,10) -12.3451 -DE/DX = 0.0 ! ! D40 D(12,8,9,11) 162.7838 -DE/DX = 0.0 ! ! D41 D(13,8,9,10) -163.6214 -DE/DX = 0.0 ! ! D42 D(13,8,9,11) 11.5075 -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 0.190606D+01 0.484473D+01 0.161603D+02 x -0.140851D+01 -0.358007D+01 -0.119418D+02 y 0.103659D+01 0.263475D+01 0.878859D+01 z 0.758062D+00 0.192680D+01 0.642712D+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 0.627244D+02 0.929480D+01 0.103419D+02 aniso 0.210970D+02 0.312625D+01 0.347842D+01 xx 0.694707D+02 0.102945D+02 0.114542D+02 yx -0.854858D+01 -0.126677D+01 -0.140947D+01 yy 0.574076D+02 0.850693D+01 0.946524D+01 zx -0.379940D+01 -0.563014D+00 -0.626437D+00 zy 0.478905D+01 0.709664D+00 0.789608D+00 zz 0.612949D+02 0.908297D+01 0.101062D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06517124 -0.41746989 -0.02891655 6 2.13216027 -1.52978933 1.50195454 6 4.64831711 -1.33579836 0.06103684 1 6.20447811 -2.23020201 1.09463335 1 4.47691699 -2.28887893 -1.76548492 1 5.15664117 0.63730240 -0.31100851 6 2.42382856 -0.15480412 4.08181603 6 -0.12867004 -0.68352571 5.89295334 6 1.91170917 -1.51071880 7.35989276 1 2.85514054 -0.26431459 8.69508067 1 2.52081806 -3.47350344 7.31534667 1 -1.03743869 1.10007053 6.34381021 1 -1.32176628 -2.08337174 4.98373801 1 4.29716004 -0.72406354 4.84653954 1 2.52715041 1.90721412 4.03944094 1 1.75177866 -3.53053131 1.90515140 1 -1.89264991 -0.60147286 0.92530304 1 0.25305832 1.58746311 -0.44035830 1 -0.21382791 -1.40781877 -1.83754693 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.190606D+01 0.484473D+01 0.161603D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.190606D+01 0.484473D+01 0.161603D+02 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 0.627244D+02 0.929480D+01 0.103419D+02 aniso 0.210970D+02 0.312625D+01 0.347842D+01 xx 0.596272D+02 0.883585D+01 0.983120D+01 yx -0.176917D+01 -0.262164D+00 -0.291696D+00 yy 0.527604D+02 0.781829D+01 0.869902D+01 zx -0.167927D+01 -0.248842D+00 -0.276874D+00 zy -0.163634D+01 -0.242480D+00 -0.269796D+00 zz 0.757856D+02 0.112303D+02 0.124954D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-2 021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H13(+1) primary cation C1\\1,1\C,-0.0732246205,-0.1924066769, 0.0885721153\C,-0.1326018014,0.1184248632,1.5901187135\C,1.2716721254, 0.1675171931,2.214957549\H,1.2331699363,0.3285990836,3.298410009\H,1.7 856401628,-0.7818378793,2.0378080721\H,1.8812694232,0.9609695892,1.767 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IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 12 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.4 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 10:49:24 2021.