Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147305/Gau-2844249.inp" -scrdir="/scratch/webmo-1704971/147305/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844250. 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 8-Sep-2024 ****************************************** -------------------------------------------- #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-hexyl radical alt ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 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 1.53232 B2 1.53428 B3 1.53402 B4 1.5514 B5 1.49195 B6 1.08616 B7 1.08616 B8 1.09966 B9 1.09966 B10 1.09882 B11 1.09882 B12 1.10037 B13 1.10037 B14 1.09928 B15 1.09928 B16 1.09606 B17 1.09705 B18 1.09705 A1 113.21453 A2 113.49696 A3 112.99943 A4 113.72695 A5 120.89581 A6 120.89581 A7 108.15859 A8 108.15859 A9 109.67097 A10 109.67097 A11 109.2329 A12 109.2329 A13 109.45786 A14 109.45786 A15 111.44196 A16 111.18483 A17 111.18483 D1 180. D2 180. D3 180. D4 -138.29889 D5 30. D6 -57.47715 D7 57.47715 D8 -58.13524 D9 58.13524 D10 -57.75118 D11 57.75118 D12 122.09742 D13 -122.09742 D14 180. D15 -59.86496 D16 59.86496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 estimate D2E/DX2 ! ! R2 R(1,17) 1.0961 estimate D2E/DX2 ! ! R3 R(1,18) 1.097 estimate D2E/DX2 ! ! R4 R(1,19) 1.097 estimate D2E/DX2 ! ! R5 R(2,3) 1.5343 estimate D2E/DX2 ! ! R6 R(2,15) 1.0993 estimate D2E/DX2 ! ! R7 R(2,16) 1.0993 estimate D2E/DX2 ! ! R8 R(3,4) 1.534 estimate D2E/DX2 ! ! R9 R(3,13) 1.1004 estimate D2E/DX2 ! ! R10 R(3,14) 1.1004 estimate D2E/DX2 ! ! R11 R(4,5) 1.5514 estimate D2E/DX2 ! ! R12 R(4,11) 1.0988 estimate D2E/DX2 ! ! R13 R(4,12) 1.0988 estimate D2E/DX2 ! ! R14 R(5,6) 1.4919 estimate D2E/DX2 ! ! R15 R(5,9) 1.0997 estimate D2E/DX2 ! ! R16 R(5,10) 1.0997 estimate D2E/DX2 ! ! R17 R(6,7) 1.0862 estimate D2E/DX2 ! ! R18 R(6,8) 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.442 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.1848 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.1848 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.6744 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.6744 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.491 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2145 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.4579 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4579 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.2168 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.2168 estimate D2E/DX2 ! ! A12 A(15,2,16) 106.0242 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.497 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.2329 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.2329 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.3115 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.3115 estimate D2E/DX2 ! ! A18 A(13,3,14) 105.981 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.9994 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.671 estimate D2E/DX2 ! ! A21 A(3,4,12) 109.671 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.0303 estimate D2E/DX2 ! ! A23 A(5,4,12) 109.0303 estimate D2E/DX2 ! ! A24 A(11,4,12) 106.2092 estimate D2E/DX2 ! ! A25 A(4,5,6) 113.7269 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.1586 estimate D2E/DX2 ! ! A27 A(4,5,10) 108.1586 estimate D2E/DX2 ! ! A28 A(6,5,9) 110.0158 estimate D2E/DX2 ! ! A29 A(6,5,10) 110.0158 estimate D2E/DX2 ! ! A30 A(9,5,10) 106.4868 estimate D2E/DX2 ! ! A31 A(5,6,7) 120.8958 estimate D2E/DX2 ! ! A32 A(5,6,8) 120.8958 estimate D2E/DX2 ! ! A33 A(7,6,8) 117.218 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,15) -57.9026 estimate D2E/DX2 ! ! D3 D(17,1,2,16) 57.9026 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -59.865 estimate D2E/DX2 ! ! D5 D(18,1,2,15) 62.2325 estimate D2E/DX2 ! ! D6 D(18,1,2,16) 178.0376 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 59.865 estimate D2E/DX2 ! ! D8 D(19,1,2,15) -178.0376 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -62.2325 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -57.7512 estimate D2E/DX2 ! ! D12 D(1,2,3,14) 57.7512 estimate D2E/DX2 ! ! D13 D(15,2,3,4) 57.7681 estimate D2E/DX2 ! ! D14 D(15,2,3,13) -179.9831 estimate D2E/DX2 ! ! D15 D(15,2,3,14) -64.4808 estimate D2E/DX2 ! ! D16 D(16,2,3,4) -57.7681 estimate D2E/DX2 ! ! D17 D(16,2,3,13) 64.4808 estimate D2E/DX2 ! ! D18 D(16,2,3,14) 179.9831 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,11) -58.1352 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 58.1352 estimate D2E/DX2 ! ! D22 D(13,3,4,5) 57.7948 estimate D2E/DX2 ! ! D23 D(13,3,4,11) 179.6596 estimate D2E/DX2 ! ! D24 D(13,3,4,12) -64.07 estimate D2E/DX2 ! ! D25 D(14,3,4,5) -57.7948 estimate D2E/DX2 ! ! D26 D(14,3,4,11) 64.07 estimate D2E/DX2 ! ! D27 D(14,3,4,12) -179.6596 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -57.4771 estimate D2E/DX2 ! ! D30 D(3,4,5,10) 57.4771 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 57.7758 estimate D2E/DX2 ! ! D32 D(11,4,5,9) -179.7014 estimate D2E/DX2 ! ! D33 D(11,4,5,10) -64.7471 estimate D2E/DX2 ! ! D34 D(12,4,5,6) -57.7758 estimate D2E/DX2 ! ! D35 D(12,4,5,9) 64.7471 estimate D2E/DX2 ! ! D36 D(12,4,5,10) 179.7014 estimate D2E/DX2 ! ! D37 D(4,5,6,7) -138.2989 estimate D2E/DX2 ! ! D38 D(4,5,6,8) 30.0 estimate D2E/DX2 ! ! D39 D(9,5,6,7) 100.2064 estimate D2E/DX2 ! ! D40 D(9,5,6,8) -91.4947 estimate D2E/DX2 ! ! D41 D(10,5,6,7) -16.8042 estimate D2E/DX2 ! ! D42 D(10,5,6,8) 151.4947 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 1.532325 3 6 0 1.410053 0.000000 2.137098 4 6 0 1.417615 0.000000 3.671102 5 6 0 2.848667 0.000000 4.270222 6 6 0 2.874964 0.000000 5.761937 7 1 0 3.580572 0.620035 6.307307 8 1 0 2.077749 -0.466020 6.333800 9 1 0 3.381733 -0.881030 3.884377 10 1 0 3.381733 0.881030 3.884377 11 1 0 0.873213 0.878764 4.043673 12 1 0 0.873213 -0.878764 4.043673 13 1 0 1.961701 -0.878683 1.770478 14 1 0 1.961701 0.878683 1.770478 15 1 0 -0.550753 0.878063 1.898509 16 1 0 -0.550753 -0.878063 1.898509 17 1 0 -1.020198 0.000000 -0.400673 18 1 0 0.513541 0.884658 -0.396449 19 1 0 0.513541 -0.884658 -0.396449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532325 0.000000 3 C 2.560359 1.534275 0.000000 4 C 3.935304 2.565931 1.534023 0.000000 5 C 5.133196 3.951074 2.572903 1.551404 0.000000 6 C 6.439358 5.114200 3.909658 2.548619 1.491946 7 H 7.279221 6.000449 4.741966 3.465891 2.251631 8 H 6.682158 5.252464 4.274962 2.782609 2.251631 9 H 5.225008 4.212420 2.777898 2.163205 1.099659 10 H 5.225008 4.212420 2.777898 2.163205 1.099659 11 H 4.229187 2.800285 2.166900 1.098822 2.173930 12 H 4.229187 2.800285 2.166900 1.098822 2.173930 13 H 2.784770 2.162654 1.100368 2.163443 2.794193 14 H 2.784770 2.162654 1.100368 2.163443 2.794193 15 H 2.163021 1.099279 2.161638 2.790618 4.236988 16 H 2.163021 1.099279 2.161638 2.790618 4.236988 17 H 1.096058 2.185700 3.513745 4.745765 6.065095 18 H 1.097049 2.183234 2.829348 4.259688 5.292755 19 H 1.097049 2.183234 2.829348 4.259688 5.292755 6 7 8 9 10 6 C 0.000000 7 H 1.086165 0.000000 8 H 1.086165 1.854372 0.000000 9 H 2.135008 2.857153 2.805758 0.000000 10 H 2.135008 2.445045 3.084573 1.762060 0.000000 11 H 2.780587 3.538470 2.916167 3.068375 2.513574 12 H 2.780587 3.834088 2.620295 2.513574 3.068375 13 H 4.187825 5.044772 4.583412 2.546579 3.095424 14 H 4.187825 4.823947 4.758740 3.095424 2.546579 15 H 5.237614 6.047472 5.327981 4.743682 4.405465 16 H 5.237614 6.224921 5.172098 4.405465 4.743682 17 H 7.290408 8.157728 7.427488 6.206034 6.206034 18 H 6.654672 7.376791 7.040407 5.446985 5.152864 19 H 6.654672 7.524036 6.922301 5.152864 5.446985 11 12 13 14 15 11 H 0.000000 12 H 1.757528 0.000000 13 H 3.072596 2.520362 0.000000 14 H 2.520362 3.072596 1.757366 0.000000 15 H 2.574763 3.117025 3.068383 2.515714 0.000000 16 H 3.117025 2.574763 2.515714 3.068383 1.756126 17 H 4.910137 4.910137 3.791793 3.791793 2.505517 18 H 4.454670 4.791003 3.146761 2.606295 2.529743 19 H 4.791003 4.454670 2.606295 3.146761 3.083300 16 17 18 19 16 H 0.000000 17 H 2.505517 0.000000 18 H 3.083300 1.770591 0.000000 19 H 2.529743 1.770591 1.769316 0.000000 Stoichiometry C6H13(2) 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 -3.150621 -0.222844 0.003803 2 6 0 -1.826717 0.547656 -0.036528 3 6 0 -0.594236 -0.364224 0.022339 4 6 0 0.734926 0.400600 -0.017635 5 6 0 1.973097 -0.532230 0.042495 6 6 0 3.275155 0.195172 0.004627 7 1 0 4.104084 -0.175718 -0.591251 8 1 0 3.365984 1.197742 0.412497 9 1 0 1.904634 -1.133895 0.960407 10 1 0 1.911632 -1.237989 -0.798562 11 1 0 0.786203 1.005501 -0.933537 12 1 0 0.779224 1.109327 0.820908 13 1 0 -0.636723 -0.972384 0.938388 14 1 0 -0.629744 -1.076201 -0.815895 15 1 0 -1.784159 1.154863 -0.951899 16 1 0 -1.791133 1.258607 0.801146 17 1 0 -4.010470 0.455466 -0.039759 18 1 0 -3.231064 -0.917312 -0.841632 19 1 0 -3.238090 -0.812789 0.924580 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1670441 1.1613801 1.1188422 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.1437921728 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= 3.34D-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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.411951487 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: 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 2-A. Alpha occ. eigenvalues -- -10.18291 -10.18208 -10.17784 -10.17743 -10.17584 Alpha occ. eigenvalues -- -10.17101 -0.80129 -0.76310 -0.70200 -0.62913 Alpha occ. eigenvalues -- -0.57709 -0.57287 -0.47465 -0.44361 -0.42943 Alpha occ. eigenvalues -- -0.41825 -0.39133 -0.38720 -0.37204 -0.34589 Alpha occ. eigenvalues -- -0.33527 -0.32505 -0.32012 -0.31195 -0.19469 Alpha virt. eigenvalues -- 0.09305 0.11147 0.12351 0.13049 0.13317 Alpha virt. eigenvalues -- 0.15905 0.16485 0.17645 0.18535 0.19385 Alpha virt. eigenvalues -- 0.19829 0.20429 0.21573 0.23640 0.24467 Alpha virt. eigenvalues -- 0.26811 0.28701 0.29850 0.49613 0.50581 Alpha virt. eigenvalues -- 0.51386 0.55047 0.55749 0.57515 0.59334 Alpha virt. eigenvalues -- 0.60614 0.61698 0.65145 0.66421 0.68139 Alpha virt. eigenvalues -- 0.71967 0.75925 0.76936 0.81732 0.84123 Alpha virt. eigenvalues -- 0.84933 0.85567 0.88390 0.90028 0.91022 Alpha virt. eigenvalues -- 0.92135 0.93247 0.94084 0.94877 0.95714 Alpha virt. eigenvalues -- 0.96978 0.97683 0.98502 1.01743 1.11090 Alpha virt. eigenvalues -- 1.17513 1.34363 1.39815 1.43999 1.47049 Alpha virt. eigenvalues -- 1.49778 1.57520 1.68305 1.70913 1.76511 Alpha virt. eigenvalues -- 1.85718 1.85845 1.88247 1.92482 1.94188 Alpha virt. eigenvalues -- 1.95828 1.98139 2.00232 2.02207 2.05414 Alpha virt. eigenvalues -- 2.07277 2.14203 2.21146 2.25062 2.29658 Alpha virt. eigenvalues -- 2.31962 2.37251 2.41121 2.43210 2.48326 Alpha virt. eigenvalues -- 2.57656 2.62007 2.63664 2.77323 2.82329 Alpha virt. eigenvalues -- 4.09228 4.14956 4.24636 4.34861 4.44088 Alpha virt. eigenvalues -- 4.55624 Beta occ. eigenvalues -- -10.18297 -10.17742 -10.17726 -10.17577 -10.17099 Beta occ. eigenvalues -- -10.16905 -0.79884 -0.75679 -0.69265 -0.61801 Beta occ. eigenvalues -- -0.57321 -0.56382 -0.47302 -0.43975 -0.42657 Beta occ. eigenvalues -- -0.41418 -0.38766 -0.38221 -0.36808 -0.34324 Beta occ. eigenvalues -- -0.33293 -0.32405 -0.31972 -0.30928 Beta virt. eigenvalues -- -0.03421 0.09334 0.11288 0.12424 0.13261 Beta virt. eigenvalues -- 0.14253 0.16154 0.16654 0.17804 0.18687 Beta virt. eigenvalues -- 0.19500 0.19897 0.20492 0.21931 0.23850 Beta virt. eigenvalues -- 0.24614 0.26984 0.28998 0.30438 0.49815 Beta virt. eigenvalues -- 0.50825 0.51581 0.55410 0.56735 0.59255 Beta virt. eigenvalues -- 0.60863 0.61517 0.63765 0.65806 0.67463 Beta virt. eigenvalues -- 0.68244 0.72257 0.76360 0.77250 0.81845 Beta virt. eigenvalues -- 0.84519 0.85084 0.86037 0.88756 0.90101 Beta virt. eigenvalues -- 0.91284 0.92631 0.93350 0.94238 0.95076 Beta virt. eigenvalues -- 0.96161 0.97149 0.98554 0.98775 1.02087 Beta virt. eigenvalues -- 1.12220 1.18176 1.34501 1.40585 1.44128 Beta virt. eigenvalues -- 1.47351 1.50368 1.57762 1.69444 1.74648 Beta virt. eigenvalues -- 1.77113 1.86363 1.87141 1.88615 1.92820 Beta virt. eigenvalues -- 1.94496 1.96795 1.98565 2.00836 2.04379 Beta virt. eigenvalues -- 2.06296 2.09584 2.15479 2.22027 2.25307 Beta virt. eigenvalues -- 2.30121 2.32364 2.37652 2.41344 2.43699 Beta virt. eigenvalues -- 2.49051 2.57803 2.62130 2.64374 2.77615 Beta virt. eigenvalues -- 2.82569 4.10742 4.16229 4.25135 4.35024 Beta virt. eigenvalues -- 4.44254 4.55721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065189 0.370907 -0.042075 0.003519 -0.000113 0.000001 2 C 0.370907 4.953039 0.385987 -0.035183 0.003296 -0.000112 3 C -0.042075 0.385987 4.982807 0.375162 -0.035645 0.003783 4 C 0.003519 -0.035183 0.375162 5.002982 0.376561 -0.041209 5 C -0.000113 0.003296 -0.035645 0.376561 4.949286 0.379254 6 C 0.000001 -0.000112 0.003783 -0.041209 0.379254 5.314236 7 H -0.000000 0.000001 -0.000114 0.002886 -0.030059 0.369836 8 H 0.000000 -0.000001 0.000126 -0.005663 -0.039848 0.374630 9 H 0.000002 0.000012 -0.003057 -0.042526 0.371138 -0.049740 10 H 0.000001 0.000004 -0.003474 -0.038500 0.373446 -0.036967 11 H 0.000031 -0.003345 -0.038426 0.372328 -0.039348 0.000895 12 H 0.000030 -0.003582 -0.038661 0.373028 -0.040061 -0.002588 13 H -0.002871 -0.040332 0.372625 -0.039913 -0.003318 0.000026 14 H -0.002864 -0.040475 0.372859 -0.039717 -0.003491 0.000075 15 H -0.038573 0.376708 -0.040278 -0.003414 0.000027 -0.000002 16 H -0.038462 0.376633 -0.040186 -0.003569 0.000020 0.000003 17 H 0.371644 -0.027227 0.004091 -0.000129 0.000001 -0.000000 18 H 0.377521 -0.034717 -0.004534 0.000030 0.000001 0.000000 19 H 0.377479 -0.034688 -0.004512 0.000031 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000002 0.000001 0.000031 0.000030 2 C 0.000001 -0.000001 0.000012 0.000004 -0.003345 -0.003582 3 C -0.000114 0.000126 -0.003057 -0.003474 -0.038426 -0.038661 4 C 0.002886 -0.005663 -0.042526 -0.038500 0.372328 0.373028 5 C -0.030059 -0.039848 0.371138 0.373446 -0.039348 -0.040061 6 C 0.369836 0.374630 -0.049740 -0.036967 0.000895 -0.002588 7 H 0.559741 -0.038913 0.002535 -0.006349 0.000117 -0.000042 8 H -0.038913 0.560450 0.000848 0.004439 0.000226 0.004257 9 H 0.002535 0.000848 0.609706 -0.039985 0.005915 -0.005216 10 H -0.006349 0.004439 -0.039985 0.605030 -0.005428 0.005693 11 H 0.000117 0.000226 0.005915 -0.005428 0.608250 -0.040058 12 H -0.000042 0.004257 -0.005216 0.005693 -0.040058 0.612146 13 H -0.000000 0.000004 0.005439 -0.000504 0.005837 -0.005351 14 H 0.000003 0.000009 -0.000444 0.005171 -0.005298 0.005835 15 H -0.000000 0.000000 0.000005 0.000006 0.004936 -0.000443 16 H 0.000000 -0.000001 0.000005 0.000006 -0.000436 0.005009 17 H 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000002 18 H 0.000000 -0.000000 0.000001 -0.000002 0.000003 0.000006 19 H -0.000000 0.000000 -0.000002 0.000001 0.000006 0.000003 13 14 15 16 17 18 1 C -0.002871 -0.002864 -0.038573 -0.038462 0.371644 0.377521 2 C -0.040332 -0.040475 0.376708 0.376633 -0.027227 -0.034717 3 C 0.372625 0.372859 -0.040278 -0.040186 0.004091 -0.004534 4 C -0.039913 -0.039717 -0.003414 -0.003569 -0.000129 0.000030 5 C -0.003318 -0.003491 0.000027 0.000020 0.000001 0.000001 6 C 0.000026 0.000075 -0.000002 0.000003 -0.000000 0.000000 7 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 8 H 0.000004 0.000009 0.000000 -0.000001 -0.000000 -0.000000 9 H 0.005439 -0.000444 0.000005 0.000005 0.000000 0.000001 10 H -0.000504 0.005171 0.000006 0.000006 0.000000 -0.000002 11 H 0.005837 -0.005298 0.004936 -0.000436 0.000002 0.000003 12 H -0.005351 0.005835 -0.000443 0.005009 0.000002 0.000006 13 H 0.617495 -0.040906 0.005963 -0.005479 -0.000034 -0.000392 14 H -0.040906 0.617504 -0.005492 0.005968 -0.000036 0.004873 15 H 0.005963 -0.005492 0.612097 -0.040137 -0.002701 -0.004503 16 H -0.005479 0.005968 -0.040137 0.612309 -0.002720 0.005257 17 H -0.000034 -0.000036 -0.002701 -0.002720 0.578197 -0.031330 18 H -0.000392 0.004873 -0.004503 0.005257 -0.031330 0.579542 19 H 0.004865 -0.000394 0.005256 -0.004503 -0.031322 -0.032905 19 1 C 0.377479 2 C -0.034688 3 C -0.004512 4 C 0.000031 5 C 0.000001 6 C 0.000000 7 H -0.000000 8 H 0.000000 9 H -0.000002 10 H 0.000001 11 H 0.000006 12 H 0.000003 13 H 0.004865 14 H -0.000394 15 H 0.005256 16 H -0.004503 17 H -0.031322 18 H -0.032905 19 H 0.579504 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001535 -0.000527 -0.000236 -0.000043 0.000002 0.000000 2 C -0.000527 0.000920 -0.000346 0.000501 -0.000041 -0.000016 3 C -0.000236 -0.000346 0.007944 -0.007139 -0.000518 0.000877 4 C -0.000043 0.000501 -0.007139 0.044379 0.011046 -0.016675 5 C 0.000002 -0.000041 -0.000518 0.011046 -0.062227 -0.041595 6 C 0.000000 -0.000016 0.000877 -0.016675 -0.041595 1.191092 7 H 0.000000 -0.000000 0.000004 -0.000084 -0.001123 -0.005059 8 H -0.000000 0.000000 -0.000027 0.000392 -0.000661 -0.006019 9 H 0.000004 -0.000073 0.002056 -0.011733 0.012452 -0.026931 10 H -0.000002 0.000026 -0.001146 0.006685 0.005028 -0.008632 11 H 0.000025 -0.000328 0.002540 -0.006658 -0.001479 0.005682 12 H -0.000007 0.000104 -0.000448 0.001041 0.000902 -0.000644 13 H 0.000043 -0.000123 0.000120 0.000010 -0.000029 0.000003 14 H 0.000036 -0.000099 0.000395 -0.000334 -0.000021 0.000010 15 H -0.000199 0.000254 -0.000223 0.000073 0.000006 -0.000004 16 H 0.000103 -0.000136 0.000064 -0.000009 -0.000000 0.000001 17 H -0.000186 0.000043 0.000012 0.000001 -0.000000 -0.000000 18 H 0.000030 -0.000007 -0.000009 -0.000002 0.000000 0.000000 19 H -0.000093 0.000045 0.000028 0.000001 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 0.000004 -0.000002 0.000025 -0.000007 2 C -0.000000 0.000000 -0.000073 0.000026 -0.000328 0.000104 3 C 0.000004 -0.000027 0.002056 -0.001146 0.002540 -0.000448 4 C -0.000084 0.000392 -0.011733 0.006685 -0.006658 0.001041 5 C -0.001123 -0.000661 0.012452 0.005028 -0.001479 0.000902 6 C -0.005059 -0.006019 -0.026931 -0.008632 0.005682 -0.000644 7 H -0.048218 0.002183 0.000149 0.000315 -0.000011 0.000013 8 H 0.002183 -0.047571 0.000331 -0.000153 0.000092 -0.000081 9 H 0.000149 0.000331 0.085234 -0.009840 0.000803 -0.000813 10 H 0.000315 -0.000153 -0.009840 0.020469 -0.000966 0.000132 11 H -0.000011 0.000092 0.000803 -0.000966 0.001726 -0.000326 12 H 0.000013 -0.000081 -0.000813 0.000132 -0.000326 -0.001213 13 H -0.000000 0.000000 0.000237 -0.000036 0.000008 -0.000003 14 H 0.000000 0.000000 0.000043 -0.000072 0.000080 -0.000021 15 H -0.000000 -0.000000 -0.000003 0.000004 -0.000134 0.000017 16 H 0.000000 0.000000 0.000005 -0.000001 0.000028 -0.000028 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000043 0.000036 -0.000199 0.000103 -0.000186 0.000030 2 C -0.000123 -0.000099 0.000254 -0.000136 0.000043 -0.000007 3 C 0.000120 0.000395 -0.000223 0.000064 0.000012 -0.000009 4 C 0.000010 -0.000334 0.000073 -0.000009 0.000001 -0.000002 5 C -0.000029 -0.000021 0.000006 -0.000000 -0.000000 0.000000 6 C 0.000003 0.000010 -0.000004 0.000001 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 9 H 0.000237 0.000043 -0.000003 0.000005 -0.000000 0.000000 10 H -0.000036 -0.000072 0.000004 -0.000001 0.000000 -0.000000 11 H 0.000008 0.000080 -0.000134 0.000028 -0.000001 0.000000 12 H -0.000003 -0.000021 0.000017 -0.000028 0.000000 -0.000000 13 H -0.000464 0.000055 -0.000008 0.000010 -0.000002 0.000001 14 H 0.000055 -0.000075 -0.000012 0.000001 -0.000001 0.000002 15 H -0.000008 -0.000012 0.000334 -0.000046 0.000033 -0.000007 16 H 0.000010 0.000001 -0.000046 0.000042 -0.000017 0.000001 17 H -0.000002 -0.000001 0.000033 -0.000017 0.000222 -0.000014 18 H 0.000001 0.000002 -0.000007 0.000001 -0.000014 -0.000022 19 H -0.000004 -0.000002 0.000004 -0.000005 0.000031 -0.000003 19 1 C -0.000093 2 C 0.000045 3 C 0.000028 4 C 0.000001 5 C -0.000000 6 C -0.000000 7 H -0.000000 8 H -0.000000 9 H -0.000000 10 H 0.000000 11 H -0.000000 12 H 0.000000 13 H -0.000004 14 H -0.000002 15 H 0.000004 16 H -0.000005 17 H 0.000031 18 H -0.000003 19 H -0.000009 Mulliken charges and spin densities: 1 2 1 C -0.441366 0.000484 2 C -0.246926 0.000198 3 C -0.246478 0.003947 4 C -0.256705 0.021452 5 C -0.261146 -0.078257 6 C -0.312121 1.092089 7 H 0.140358 -0.051831 8 H 0.139436 -0.051513 9 H 0.145365 0.051920 10 H 0.137411 0.011814 11 H 0.133794 0.001079 12 H 0.129992 -0.001376 13 H 0.126846 -0.000183 14 H 0.126821 -0.000014 15 H 0.130545 0.000090 16 H 0.130284 0.000013 17 H 0.141561 0.000120 18 H 0.141149 -0.000028 19 H 0.141181 -0.000006 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.017475 0.000571 2 C 0.013902 0.000301 3 C 0.007189 0.003751 4 C 0.007081 0.021156 5 C 0.021630 -0.014524 6 C -0.032327 0.988746 Electronic spatial extent (au): = 1094.7968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2527 Y= -0.0196 Z= -0.0986 Tot= 0.2720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3652 YY= -40.6100 ZZ= -40.3932 XY= -0.1917 XZ= -0.6922 YZ= 0.5116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2424 YY= 0.5128 ZZ= 0.7296 XY= -0.1917 XZ= -0.6922 YZ= 0.5116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3980 YYY= 0.5302 ZZZ= -0.0919 XYY= 0.4019 XXY= 1.3647 XXZ= -3.9902 XZZ= -1.6685 YZZ= -0.7039 YYZ= 0.3308 XYZ= 1.6368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1329.9648 YYYY= -135.4419 ZZZZ= -79.1498 XXXY= -6.6688 XXXZ= -19.4592 YYYX= 1.3418 YYYZ= 1.5044 ZZZX= -0.9977 ZZZY= -0.0200 XXYY= -237.9600 XXZZ= -234.3976 YYZZ= -33.0225 XXYZ= 5.9083 YYXZ= 1.3365 ZZXY= -0.3135 N-N= 2.341437921728D+02 E-N=-1.013898106347D+03 KE= 2.339886333394D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00053 0.59737 0.21316 0.19926 2 C(13) 0.00057 0.64488 0.23011 0.21511 3 C(13) 0.00059 0.66858 0.23857 0.22301 4 C(13) 0.02477 27.85014 9.93762 9.28981 5 C(13) -0.02567 -28.85907 -10.29763 -9.62635 6 C(13) 0.11938 134.20397 47.88731 44.76562 7 H(1) -0.01512 -67.60403 -24.12280 -22.55028 8 H(1) -0.01517 -67.78954 -24.18899 -22.61216 9 H(1) 0.02865 128.06860 45.69806 42.71909 10 H(1) 0.00621 27.76312 9.90657 9.26078 11 H(1) -0.00055 -2.44197 -0.87136 -0.81455 12 H(1) -0.00045 -1.99025 -0.71017 -0.66387 13 H(1) 0.00007 0.32031 0.11430 0.10685 14 H(1) 0.00013 0.56301 0.20090 0.18780 15 H(1) 0.00008 0.35683 0.12733 0.11903 16 H(1) -0.00001 -0.03104 -0.01108 -0.01035 17 H(1) 0.00004 0.18547 0.06618 0.06187 18 H(1) -0.00001 -0.03652 -0.01303 -0.01218 19 H(1) -0.00001 -0.03770 -0.01345 -0.01257 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001667 -0.000765 -0.000902 2 Atom 0.002912 -0.001379 -0.001533 3 Atom 0.006932 -0.003398 -0.003534 4 Atom 0.030053 -0.011454 -0.018599 5 Atom 0.010687 -0.009646 -0.001041 6 Atom -0.358484 -0.235908 0.594393 7 Atom 0.023054 -0.039138 0.016085 8 Atom -0.062568 0.064187 -0.001619 9 Atom 0.004985 -0.000104 -0.004881 10 Atom 0.001948 0.004331 -0.006279 11 Atom 0.008678 -0.004027 -0.004651 12 Atom 0.006322 -0.003008 -0.003314 13 Atom 0.003693 -0.001950 -0.001743 14 Atom 0.003013 -0.001237 -0.001776 15 Atom 0.001847 -0.000893 -0.000954 16 Atom 0.001813 -0.000813 -0.001000 17 Atom 0.000833 -0.000389 -0.000445 18 Atom 0.000997 -0.000495 -0.000502 19 Atom 0.001027 -0.000518 -0.000509 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000457 0.000073 0.000011 2 Atom -0.000724 -0.000090 -0.000051 3 Atom 0.004072 -0.003196 -0.001908 4 Atom -0.018307 -0.007576 0.003104 5 Atom 0.009417 0.007589 -0.006939 6 Atom -0.233962 0.449877 -0.580164 7 Atom -0.050091 -0.041589 0.004063 8 Atom 0.001686 0.022801 0.029233 9 Atom 0.012624 -0.006374 -0.008191 10 Atom 0.011211 0.006224 0.005980 11 Atom -0.005248 0.005162 -0.004022 12 Atom -0.005475 -0.004728 0.002969 13 Atom 0.001197 -0.000883 -0.000876 14 Atom 0.001939 0.001392 0.000709 15 Atom -0.000699 0.000635 -0.000270 16 Atom -0.000790 -0.000535 0.000179 17 Atom -0.000095 0.000018 -0.000008 18 Atom 0.000275 0.000252 0.000072 19 Atom 0.000241 -0.000243 -0.000091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.121 -0.043 -0.040 -0.0338 0.0307 0.9990 1 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 -0.1778 0.9834 -0.0362 Bcc 0.0018 0.235 0.084 0.078 0.9835 0.1788 0.0278 Baa -0.0016 -0.212 -0.076 -0.071 0.1118 0.5951 0.7958 2 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.1182 0.7872 -0.6053 Bcc 0.0030 0.407 0.145 0.136 0.9867 -0.1617 -0.0177 Baa -0.0054 -0.728 -0.260 -0.243 -0.0947 0.7765 0.6230 3 C(13) Bbb -0.0040 -0.530 -0.189 -0.177 0.4165 -0.5375 0.7332 Bcc 0.0094 1.258 0.449 0.420 0.9042 0.3289 -0.2725 Baa -0.0198 -2.659 -0.949 -0.887 0.0779 -0.1926 0.9782 4 C(13) Bbb -0.0183 -2.461 -0.878 -0.821 0.3704 0.9165 0.1510 Bcc 0.0382 5.120 1.827 1.708 0.9256 -0.3505 -0.1427 Baa -0.0184 -2.472 -0.882 -0.825 -0.3809 0.7894 0.4815 5 C(13) Bbb 0.0026 0.345 0.123 0.115 -0.1197 -0.5584 0.8209 Bcc 0.0158 2.127 0.759 0.709 0.9168 0.2550 0.3072 Baa -0.5392 -72.355 -25.818 -24.135 0.8604 0.5027 -0.0842 6 C(13) Bbb -0.5331 -71.543 -25.528 -23.864 -0.3850 0.7491 0.5391 Bcc 1.0723 143.898 51.346 47.999 0.3340 -0.4314 0.8381 Baa -0.0707 -37.732 -13.464 -12.586 0.5331 0.8177 0.2172 7 H(1) Bbb -0.0055 -2.909 -1.038 -0.970 0.3732 -0.4576 0.8070 Bcc 0.0762 40.641 14.502 13.556 0.7593 -0.3492 -0.5492 Baa -0.0706 -37.680 -13.445 -12.569 0.9397 0.0612 -0.3364 8 H(1) Bbb -0.0054 -2.868 -1.023 -0.957 0.3343 -0.3720 0.8660 Bcc 0.0760 40.549 14.469 13.526 0.0722 0.9262 0.3700 Baa -0.0120 -6.406 -2.286 -2.137 -0.3543 0.7553 0.5514 9 H(1) Bbb -0.0075 -4.022 -1.435 -1.341 0.6256 -0.2468 0.7401 Bcc 0.0195 10.427 3.721 3.478 0.6951 0.6072 -0.3850 Baa -0.0096 -5.136 -1.833 -1.713 -0.4839 0.0137 0.8750 10 H(1) Bbb -0.0079 -4.216 -1.504 -1.406 -0.6022 0.7203 -0.3443 Bcc 0.0175 9.352 3.337 3.120 0.6350 0.6936 0.3402 Baa -0.0084 -4.470 -1.595 -1.491 -0.0217 0.6644 0.7471 11 H(1) Bbb -0.0044 -2.364 -0.844 -0.789 0.4889 0.6588 -0.5718 Bcc 0.0128 6.834 2.439 2.280 0.8721 -0.3528 0.3391 Baa -0.0062 -3.289 -1.174 -1.097 0.0905 0.7610 -0.6424 12 H(1) Bbb -0.0048 -2.578 -0.920 -0.860 0.5352 0.5068 0.6758 Bcc 0.0110 5.867 2.094 1.957 0.8398 -0.4050 -0.3615 Baa -0.0027 -1.466 -0.523 -0.489 -0.0584 0.7768 0.6270 13 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 0.2719 -0.5920 0.7587 Bcc 0.0041 2.200 0.785 0.734 0.9606 0.2148 -0.1766 Baa -0.0023 -1.209 -0.431 -0.403 -0.0296 -0.5285 0.8484 14 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 -0.4356 0.7708 0.4649 Bcc 0.0042 2.225 0.794 0.742 0.8997 0.3558 0.2530 Baa -0.0012 -0.637 -0.227 -0.213 -0.0056 0.6591 0.7520 15 H(1) Bbb -0.0010 -0.517 -0.184 -0.172 0.3181 0.7141 -0.6236 Bcc 0.0022 1.154 0.412 0.385 0.9480 -0.2357 0.2136 Baa -0.0011 -0.593 -0.212 -0.198 0.0685 -0.3731 0.9253 16 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 0.3111 0.8892 0.3355 Bcc 0.0021 1.138 0.406 0.380 0.9479 -0.2649 -0.1770 Baa -0.0004 -0.238 -0.085 -0.079 -0.0038 0.1319 0.9913 17 H(1) Bbb -0.0004 -0.211 -0.075 -0.070 0.0785 0.9882 -0.1312 Bcc 0.0008 0.449 0.160 0.150 0.9969 -0.0773 0.0141 Baa -0.0006 -0.305 -0.109 -0.102 -0.0128 0.7137 -0.7003 18 H(1) Bbb -0.0005 -0.276 -0.099 -0.092 -0.2385 0.6780 0.6953 Bcc 0.0011 0.581 0.207 0.194 0.9711 0.1759 0.1615 Baa -0.0006 -0.323 -0.115 -0.108 -0.0065 0.7314 0.6819 19 H(1) Bbb -0.0005 -0.266 -0.095 -0.089 0.2187 -0.6644 0.7147 Bcc 0.0011 0.589 0.210 0.196 0.9758 0.1537 -0.1556 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066502 -0.000000603 0.000066192 2 6 0.000132393 0.000035822 -0.000200764 3 6 -0.000444200 -0.000347632 0.000601022 4 6 0.004340812 -0.000553839 0.001239343 5 6 -0.008096194 0.003446252 -0.000558227 6 6 -0.001412534 0.005116861 0.001062245 7 1 0.000531462 -0.001682718 0.000356205 8 1 0.000575718 -0.001835604 -0.000151143 9 1 0.002244920 -0.001978434 -0.002705705 10 1 0.002264120 -0.001705259 0.000257329 11 1 0.000277869 0.000013089 0.000030596 12 1 -0.000323674 -0.000502784 0.000032875 13 1 0.000026022 -0.000006004 -0.000032708 14 1 -0.000059724 0.000004990 -0.000006724 15 1 -0.000006653 0.000008594 0.000010097 16 1 0.000003222 -0.000017013 0.000009876 17 1 0.000011988 0.000002435 -0.000013987 18 1 -0.000000006 0.000005200 0.000001868 19 1 0.000000962 -0.000003353 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.008096194 RMS 0.001676767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004262331 RMS 0.000783363 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00313 0.00316 0.00338 0.00872 Eigenvalues --- 0.00969 0.03394 0.03413 0.03429 0.03997 Eigenvalues --- 0.04750 0.04765 0.04780 0.05436 0.05450 Eigenvalues --- 0.05475 0.08362 0.08430 0.08471 0.09531 Eigenvalues --- 0.12235 0.12278 0.12310 0.12974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21899 Eigenvalues --- 0.21901 0.21904 0.21964 0.27532 0.29032 Eigenvalues --- 0.29055 0.29210 0.33237 0.33642 0.33642 Eigenvalues --- 0.33720 0.33720 0.33762 0.33762 0.33813 Eigenvalues --- 0.33813 0.34011 0.34011 0.34122 0.35260 Eigenvalues --- 0.35260 RFO step: Lambda=-9.00989416D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02863702 RMS(Int)= 0.00179056 Iteration 2 RMS(Cart)= 0.00157183 RMS(Int)= 0.00094990 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00094990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89567 -0.00006 0.00000 -0.00019 -0.00019 2.89548 R2 2.07125 -0.00001 0.00000 -0.00002 -0.00002 2.07123 R3 2.07312 0.00000 0.00000 0.00001 0.00001 2.07313 R4 2.07312 0.00000 0.00000 0.00001 0.00001 2.07313 R5 2.89936 -0.00002 0.00000 -0.00007 -0.00007 2.89929 R6 2.07734 0.00001 0.00000 0.00004 0.00004 2.07738 R7 2.07734 0.00002 0.00000 0.00004 0.00004 2.07738 R8 2.89888 -0.00043 0.00000 -0.00149 -0.00149 2.89739 R9 2.07939 0.00003 0.00000 0.00009 0.00009 2.07948 R10 2.07939 -0.00002 0.00000 -0.00007 -0.00007 2.07932 R11 2.93173 -0.00426 0.00000 -0.01543 -0.01543 2.91630 R12 2.07647 -0.00012 0.00000 -0.00034 -0.00034 2.07613 R13 2.07647 0.00057 0.00000 0.00169 0.00169 2.07817 R14 2.81937 0.00126 0.00000 0.00379 0.00379 2.82316 R15 2.07805 0.00362 0.00000 0.01072 0.01072 2.08877 R16 2.07805 -0.00036 0.00000 -0.00106 -0.00106 2.07699 R17 2.05255 -0.00044 0.00000 -0.00124 -0.00124 2.05132 R18 2.05255 0.00029 0.00000 0.00081 0.00081 2.05336 A1 1.94503 0.00003 0.00000 0.00019 0.00019 1.94522 A2 1.94054 -0.00001 0.00000 -0.00007 -0.00007 1.94047 A3 1.94054 -0.00001 0.00000 -0.00005 -0.00005 1.94050 A4 1.87927 -0.00001 0.00000 -0.00005 -0.00005 1.87922 A5 1.87927 -0.00001 0.00000 -0.00002 -0.00002 1.87926 A6 1.87607 0.00000 0.00000 -0.00000 -0.00000 1.87607 A7 1.97597 0.00009 0.00000 0.00042 0.00042 1.97639 A8 1.91040 -0.00003 0.00000 -0.00007 -0.00007 1.91033 A9 1.91040 -0.00002 0.00000 -0.00002 -0.00002 1.91038 A10 1.90619 -0.00003 0.00000 -0.00011 -0.00011 1.90608 A11 1.90619 -0.00004 0.00000 -0.00020 -0.00020 1.90600 A12 1.85047 0.00001 0.00000 -0.00005 -0.00005 1.85042 A13 1.98090 0.00018 0.00000 0.00087 0.00087 1.98176 A14 1.90647 -0.00005 0.00000 -0.00002 -0.00002 1.90645 A15 1.90647 -0.00009 0.00000 -0.00077 -0.00077 1.90571 A16 1.90785 -0.00003 0.00000 0.00028 0.00028 1.90813 A17 1.90785 -0.00005 0.00000 -0.00033 -0.00033 1.90751 A18 1.84972 0.00003 0.00000 -0.00009 -0.00009 1.84962 A19 1.97221 0.00069 0.00000 0.00316 0.00316 1.97538 A20 1.91412 -0.00001 0.00000 0.00121 0.00121 1.91533 A21 1.91412 -0.00042 0.00000 -0.00304 -0.00303 1.91108 A22 1.90294 -0.00040 0.00000 -0.00202 -0.00202 1.90092 A23 1.90294 -0.00007 0.00000 -0.00017 -0.00017 1.90277 A24 1.85370 0.00017 0.00000 0.00070 0.00070 1.85440 A25 1.98491 -0.00096 0.00000 -0.00058 -0.00063 1.98428 A26 1.88772 -0.00051 0.00000 -0.00681 -0.00677 1.88095 A27 1.88772 0.00220 0.00000 0.02039 0.02037 1.90810 A28 1.92014 0.00109 0.00000 0.00488 0.00488 1.92501 A29 1.92014 -0.00050 0.00000 0.00029 0.00019 1.92033 A30 1.85854 -0.00135 0.00000 -0.01943 -0.01937 1.83917 A31 2.11003 0.00129 0.00000 0.01824 0.01296 2.12299 A32 2.11003 -0.00081 0.00000 0.00520 -0.00009 2.10994 A33 2.04584 -0.00012 0.00000 0.00966 0.00438 2.05022 D1 3.14159 -0.00000 0.00000 0.00006 0.00006 -3.14154 D2 -1.01059 0.00001 0.00000 0.00015 0.00015 -1.01044 D3 1.01059 -0.00000 0.00000 0.00004 0.00004 1.01063 D4 -1.04484 0.00000 0.00000 0.00007 0.00007 -1.04477 D5 1.08616 0.00001 0.00000 0.00016 0.00016 1.08633 D6 3.10734 -0.00000 0.00000 0.00005 0.00005 3.10739 D7 1.04484 -0.00000 0.00000 -0.00002 -0.00002 1.04482 D8 -3.10734 0.00000 0.00000 0.00008 0.00008 -3.10726 D9 -1.08616 -0.00001 0.00000 -0.00004 -0.00004 -1.08620 D10 3.14159 -0.00002 0.00000 -0.00127 -0.00127 3.14033 D11 -1.00795 0.00002 0.00000 -0.00032 -0.00032 -1.00827 D12 1.00795 -0.00002 0.00000 -0.00087 -0.00087 1.00708 D13 1.00824 -0.00003 0.00000 -0.00138 -0.00138 1.00686 D14 -3.14130 0.00002 0.00000 -0.00044 -0.00044 3.14145 D15 -1.12540 -0.00002 0.00000 -0.00098 -0.00098 -1.12639 D16 -1.00824 -0.00001 0.00000 -0.00115 -0.00115 -1.00939 D17 1.12540 0.00003 0.00000 -0.00021 -0.00021 1.12520 D18 3.14130 -0.00001 0.00000 -0.00075 -0.00075 3.14054 D19 3.14159 0.00005 0.00000 -0.00181 -0.00181 3.13978 D20 -1.01465 0.00001 0.00000 -0.00136 -0.00136 -1.01601 D21 1.01465 -0.00003 0.00000 -0.00157 -0.00157 1.01308 D22 1.00871 0.00002 0.00000 -0.00259 -0.00259 1.00612 D23 3.13565 -0.00002 0.00000 -0.00214 -0.00214 3.13351 D24 -1.11823 -0.00006 0.00000 -0.00235 -0.00235 -1.12058 D25 -1.00871 0.00003 0.00000 -0.00245 -0.00245 -1.01116 D26 1.11823 -0.00002 0.00000 -0.00200 -0.00200 1.11624 D27 -3.13565 -0.00005 0.00000 -0.00220 -0.00220 -3.13785 D28 3.14159 0.00014 0.00000 0.02675 0.02677 -3.11482 D29 -1.00317 0.00053 0.00000 0.02764 0.02766 -0.97551 D30 1.00317 -0.00018 0.00000 0.01186 0.01181 1.01498 D31 1.00838 -0.00003 0.00000 0.02451 0.02454 1.03292 D32 -3.13638 0.00036 0.00000 0.02541 0.02543 -3.11095 D33 -1.13005 -0.00035 0.00000 0.00963 0.00958 -1.12047 D34 -1.00838 0.00002 0.00000 0.02488 0.02490 -0.98347 D35 1.13005 0.00041 0.00000 0.02577 0.02579 1.15584 D36 3.13638 -0.00030 0.00000 0.00999 0.00995 -3.13686 D37 -2.41377 -0.00173 0.00000 -0.09953 -0.09954 -2.51331 D38 0.52360 0.00033 0.00000 0.09494 0.09496 0.61855 D39 1.74893 -0.00121 0.00000 -0.09391 -0.09392 1.65501 D40 -1.59688 0.00085 0.00000 0.10055 0.10057 -1.49631 D41 -0.29329 0.00009 0.00000 -0.07330 -0.07332 -0.36661 D42 2.64408 0.00215 0.00000 0.12117 0.12117 2.76525 Item Value Threshold Converged? Maximum Force 0.004262 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.140087 0.001800 NO RMS Displacement 0.028512 0.001200 NO Predicted change in Energy=-4.990440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000785 -0.015977 -0.002208 2 6 0 -0.001128 0.001920 1.529910 3 6 0 1.407880 0.007430 2.136999 4 6 0 1.414212 0.027109 3.670094 5 6 0 2.835350 0.029957 4.271710 6 6 0 2.854891 0.012459 5.765430 7 1 0 3.606149 0.554282 6.331445 8 1 0 2.106368 -0.540151 6.326696 9 1 0 3.373109 -0.848648 3.870934 10 1 0 3.386668 0.904382 3.898289 11 1 0 0.872466 0.911689 4.032087 12 1 0 0.865659 -0.846759 4.050650 13 1 0 1.959046 -0.876300 1.781830 14 1 0 1.960734 0.880873 1.759934 15 1 0 -0.551461 0.884796 1.885052 16 1 0 -0.553356 -0.871210 1.905614 17 1 0 -1.018827 -0.019471 -0.404329 18 1 0 0.515890 0.863417 -0.408240 19 1 0 0.513854 -0.905782 -0.387605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532224 0.000000 3 C 2.560600 1.534239 0.000000 4 C 3.935154 2.565971 1.533234 0.000000 5 C 5.128670 3.945106 2.568107 1.543238 0.000000 6 C 6.435245 5.108481 3.906325 2.542873 1.493950 7 H 7.310199 6.030944 4.767055 3.487878 2.260875 8 H 6.690536 5.267308 4.282673 2.803283 2.253753 9 H 5.202610 4.193964 2.757087 2.155125 1.105329 10 H 5.246441 4.230935 2.796831 2.170775 1.099097 11 H 4.230358 2.802094 2.166958 1.098640 2.165129 12 H 4.226567 2.797447 2.164649 1.099718 2.167298 13 H 2.785270 2.162640 1.100413 2.162991 2.790827 14 H 2.784041 2.162029 1.100330 2.162478 2.792496 15 H 2.162896 1.099301 2.161542 2.790317 4.230529 16 H 2.162934 1.099303 2.161480 2.791360 4.230112 17 H 1.096048 2.185738 3.513969 4.745816 6.059907 18 H 1.097055 2.183097 2.829594 4.259014 5.289280 19 H 1.097053 2.183116 2.829641 4.259795 5.289062 6 7 8 9 10 6 C 0.000000 7 H 1.085511 0.000000 8 H 1.086593 1.856650 0.000000 9 H 2.144567 2.841942 2.780390 0.000000 10 H 2.136476 2.467993 3.102097 1.753295 0.000000 11 H 2.782642 3.589960 2.982546 3.062347 2.517770 12 H 2.763289 3.830826 2.610316 2.513883 3.073303 13 H 4.178696 5.045643 4.559661 2.522836 3.112609 14 H 4.194956 4.869576 4.784959 3.072844 2.570292 15 H 5.236557 6.096341 5.368680 4.727664 4.422936 16 H 5.224480 6.238709 5.170077 4.390914 4.758915 17 H 7.285097 8.190864 7.439399 6.185024 6.226911 18 H 6.656520 7.420824 7.061090 5.422749 5.175832 19 H 6.647064 7.539212 6.910255 5.129694 5.467965 11 12 13 14 15 11 H 0.000000 12 H 1.758559 0.000000 13 H 3.072656 2.518713 0.000000 14 H 2.519515 3.071039 1.757309 0.000000 15 H 2.576441 3.113893 3.068347 2.515312 0.000000 16 H 3.119869 2.572039 2.515454 3.067844 1.756127 17 H 4.911806 4.907396 3.792251 3.791100 2.505474 18 H 4.454883 4.788397 3.147335 2.605544 2.529602 19 H 4.792231 4.452568 2.606894 3.146033 3.083186 16 17 18 19 16 H 0.000000 17 H 2.505586 0.000000 18 H 3.083203 1.770555 0.000000 19 H 2.529622 1.770576 1.769321 0.000000 Stoichiometry C6H13(2) 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 -3.150588 -0.221252 0.017735 2 6 0 -1.826261 0.547070 -0.041860 3 6 0 -0.594014 -0.364717 0.022159 4 6 0 0.735307 0.396862 -0.038737 5 6 0 1.968891 -0.527958 0.028827 6 6 0 3.270518 0.204961 0.006900 7 1 0 4.140979 -0.195539 -0.503230 8 1 0 3.376360 1.168783 0.497336 9 1 0 1.885846 -1.134425 0.949183 10 1 0 1.928852 -1.248869 -0.799845 11 1 0 0.782850 0.986935 -0.964244 12 1 0 0.782909 1.118926 0.789355 13 1 0 -0.630921 -0.959554 0.947208 14 1 0 -0.636440 -1.088715 -0.805340 15 1 0 -1.788966 1.141232 -0.966004 16 1 0 -1.784696 1.269825 0.785403 17 1 0 -4.010118 0.457160 -0.030094 18 1 0 -3.236970 -0.927592 -0.817220 19 1 0 -3.232802 -0.797965 0.947341 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2230850 1.1619947 1.1196306 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2174213655 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= 3.31D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.003658 0.000045 0.000078 Ang= 0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412556409 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002680 -0.000005337 0.000039864 2 6 0.000047152 0.000027149 -0.000050530 3 6 -0.000319773 0.000050029 0.000027962 4 6 0.001428488 0.000206464 0.000538467 5 6 -0.002204853 -0.000086374 0.000929848 6 6 -0.000781090 0.002115885 -0.000467081 7 1 0.000334623 -0.000737037 -0.000280015 8 1 0.000376148 -0.000729147 -0.000484786 9 1 0.000928229 -0.000569574 -0.000281694 10 1 0.000520909 -0.000166355 0.000144184 11 1 -0.000307960 -0.000055760 -0.000134550 12 1 -0.000051973 -0.000010545 0.000076415 13 1 0.000017416 -0.000022765 0.000003431 14 1 0.000019616 0.000013754 -0.000070788 15 1 0.000001341 -0.000010594 0.000006361 16 1 -0.000018717 -0.000015029 0.000011596 17 1 0.000003230 -0.000001630 0.000006185 18 1 0.000000970 0.000000615 -0.000003533 19 1 0.000003564 -0.000003749 -0.000011334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204853 RMS 0.000544247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240027 RMS 0.000262865 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.05D-04 DEPred=-4.99D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5754D-01 Trust test= 1.21D+00 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00231 0.00313 0.00316 0.00338 0.00632 Eigenvalues --- 0.00874 0.03390 0.03397 0.03426 0.03990 Eigenvalues --- 0.04750 0.04764 0.04779 0.05416 0.05435 Eigenvalues --- 0.05475 0.08396 0.08434 0.08479 0.09452 Eigenvalues --- 0.12281 0.12290 0.12316 0.13235 0.15865 Eigenvalues --- 0.16000 0.16000 0.16000 0.16145 0.21800 Eigenvalues --- 0.21899 0.21905 0.21936 0.27119 0.29032 Eigenvalues --- 0.29068 0.29210 0.33086 0.33641 0.33642 Eigenvalues --- 0.33711 0.33762 0.33762 0.33805 0.33812 Eigenvalues --- 0.34011 0.34011 0.34122 0.34513 0.35248 Eigenvalues --- 0.35326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.58404880D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77722 -0.77722 Iteration 1 RMS(Cart)= 0.01942889 RMS(Int)= 0.00163374 Iteration 2 RMS(Cart)= 0.00089649 RMS(Int)= 0.00137481 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00137481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89548 -0.00003 -0.00015 -0.00003 -0.00018 2.89530 R2 2.07123 -0.00001 -0.00001 -0.00001 -0.00003 2.07121 R3 2.07313 0.00000 0.00001 0.00000 0.00001 2.07315 R4 2.07313 0.00001 0.00001 0.00003 0.00004 2.07317 R5 2.89929 -0.00004 -0.00005 -0.00015 -0.00020 2.89909 R6 2.07738 -0.00001 0.00003 -0.00006 -0.00003 2.07735 R7 2.07738 0.00002 0.00003 0.00009 0.00012 2.07750 R8 2.89739 0.00004 -0.00116 0.00126 0.00010 2.89750 R9 2.07948 0.00003 0.00007 0.00006 0.00013 2.07961 R10 2.07932 0.00005 -0.00005 0.00026 0.00020 2.07953 R11 2.91630 -0.00093 -0.01199 0.00543 -0.00656 2.90973 R12 2.07613 0.00006 -0.00027 0.00053 0.00026 2.07639 R13 2.07817 0.00006 0.00132 -0.00090 0.00042 2.07858 R14 2.82316 -0.00124 0.00294 -0.00848 -0.00554 2.81762 R15 2.08877 0.00101 0.00833 -0.00278 0.00555 2.09432 R16 2.07699 0.00008 -0.00083 0.00111 0.00028 2.07728 R17 2.05132 -0.00028 -0.00096 -0.00040 -0.00136 2.04996 R18 2.05336 -0.00014 0.00063 -0.00118 -0.00055 2.05281 A1 1.94522 -0.00001 0.00015 -0.00024 -0.00009 1.94513 A2 1.94047 0.00000 -0.00006 0.00008 0.00002 1.94049 A3 1.94050 0.00001 -0.00004 0.00018 0.00014 1.94064 A4 1.87922 0.00000 -0.00004 0.00003 -0.00001 1.87921 A5 1.87926 -0.00000 -0.00001 -0.00001 -0.00002 1.87923 A6 1.87607 -0.00001 -0.00000 -0.00004 -0.00004 1.87602 A7 1.97639 -0.00001 0.00033 -0.00032 0.00000 1.97639 A8 1.91033 0.00001 -0.00006 0.00019 0.00013 1.91046 A9 1.91038 0.00000 -0.00002 0.00001 -0.00001 1.91037 A10 1.90608 -0.00000 -0.00008 0.00006 -0.00002 1.90606 A11 1.90600 0.00000 -0.00015 0.00016 0.00001 1.90601 A12 1.85042 -0.00001 -0.00004 -0.00009 -0.00013 1.85029 A13 1.98176 0.00002 0.00068 -0.00038 0.00029 1.98205 A14 1.90645 0.00000 -0.00002 -0.00024 -0.00026 1.90620 A15 1.90571 -0.00003 -0.00060 0.00040 -0.00019 1.90552 A16 1.90813 -0.00003 0.00022 -0.00076 -0.00054 1.90759 A17 1.90751 0.00004 -0.00026 0.00121 0.00095 1.90847 A18 1.84962 -0.00001 -0.00007 -0.00023 -0.00030 1.84932 A19 1.97538 0.00034 0.00246 0.00093 0.00338 1.97876 A20 1.91533 -0.00026 0.00094 -0.00264 -0.00171 1.91362 A21 1.91108 -0.00006 -0.00236 0.00060 -0.00176 1.90932 A22 1.90092 0.00015 -0.00157 0.00581 0.00423 1.90515 A23 1.90277 -0.00018 -0.00013 -0.00196 -0.00208 1.90069 A24 1.85440 -0.00001 0.00054 -0.00297 -0.00243 1.85197 A25 1.98428 -0.00017 -0.00049 0.00032 -0.00021 1.98407 A26 1.88095 0.00034 -0.00526 0.00989 0.00465 1.88560 A27 1.90810 0.00041 0.01584 -0.00825 0.00757 1.91567 A28 1.92501 -0.00012 0.00379 -0.00564 -0.00186 1.92316 A29 1.92033 -0.00018 0.00015 -0.00324 -0.00318 1.91715 A30 1.83917 -0.00028 -0.01506 0.00767 -0.00737 1.83181 A31 2.12299 0.00013 0.01007 -0.00377 -0.00132 2.12167 A32 2.10994 -0.00054 -0.00007 -0.00126 -0.00894 2.10100 A33 2.05022 0.00042 0.00340 0.00512 0.00082 2.05104 D1 -3.14154 0.00000 0.00004 -0.00019 -0.00015 3.14150 D2 -1.01044 0.00000 0.00012 -0.00020 -0.00008 -1.01051 D3 1.01063 -0.00000 0.00003 -0.00019 -0.00016 1.01046 D4 -1.04477 -0.00000 0.00005 -0.00026 -0.00021 -1.04498 D5 1.08633 -0.00000 0.00013 -0.00027 -0.00014 1.08619 D6 3.10739 -0.00000 0.00004 -0.00026 -0.00023 3.10716 D7 1.04482 0.00000 -0.00001 -0.00014 -0.00015 1.04467 D8 -3.10726 0.00000 0.00006 -0.00014 -0.00008 -3.10734 D9 -1.08620 -0.00000 -0.00003 -0.00014 -0.00017 -1.08637 D10 3.14033 0.00003 -0.00098 0.00215 0.00117 3.14150 D11 -1.00827 0.00000 -0.00025 0.00074 0.00049 -1.00778 D12 1.00708 -0.00002 -0.00068 0.00056 -0.00012 1.00696 D13 1.00686 0.00002 -0.00107 0.00209 0.00101 1.00787 D14 3.14145 -0.00000 -0.00034 0.00067 0.00033 -3.14140 D15 -1.12639 -0.00003 -0.00077 0.00049 -0.00027 -1.12666 D16 -1.00939 0.00002 -0.00089 0.00207 0.00117 -1.00822 D17 1.12520 0.00000 -0.00016 0.00065 0.00049 1.12569 D18 3.14054 -0.00002 -0.00059 0.00047 -0.00011 3.14043 D19 3.13978 -0.00010 -0.00141 -0.00150 -0.00291 3.13687 D20 -1.01601 0.00015 -0.00106 0.00469 0.00363 -1.01238 D21 1.01308 -0.00005 -0.00122 -0.00006 -0.00127 1.01181 D22 1.00612 -0.00009 -0.00201 -0.00037 -0.00239 1.00373 D23 3.13351 0.00015 -0.00166 0.00582 0.00416 3.13767 D24 -1.12058 -0.00005 -0.00182 0.00107 -0.00075 -1.12133 D25 -1.01116 -0.00009 -0.00190 -0.00036 -0.00226 -1.01342 D26 1.11624 0.00015 -0.00155 0.00584 0.00429 1.12052 D27 -3.13785 -0.00005 -0.00171 0.00109 -0.00062 -3.13847 D28 -3.11482 0.00000 0.02081 -0.01129 0.00954 -3.10528 D29 -0.97551 -0.00001 0.02150 -0.01110 0.01041 -0.96509 D30 1.01498 0.00004 0.00918 -0.00106 0.00809 1.02307 D31 1.03292 -0.00001 0.01907 -0.01274 0.00635 1.03927 D32 -3.11095 -0.00002 0.01976 -0.01255 0.00722 -3.10373 D33 -1.12047 0.00003 0.00745 -0.00251 0.00490 -1.11557 D34 -0.98347 0.00002 0.01936 -0.01131 0.00807 -0.97541 D35 1.15584 0.00001 0.02005 -0.01112 0.00894 1.16478 D36 -3.13686 0.00006 0.00773 -0.00108 0.00661 -3.13025 D37 -2.51331 -0.00048 -0.07736 -0.00245 -0.07949 -2.59279 D38 0.61855 0.00046 0.07380 0.00791 0.08140 0.69996 D39 1.65501 -0.00071 -0.07300 -0.01134 -0.08400 1.57101 D40 -1.49631 0.00023 0.07817 -0.00098 0.07688 -1.41943 D41 -0.36661 -0.00019 -0.05699 -0.01547 -0.07215 -0.43876 D42 2.76525 0.00075 0.09418 -0.00511 0.08873 2.85399 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.092764 0.001800 NO RMS Displacement 0.019405 0.001200 NO Predicted change in Energy=-1.261030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001868 -0.026228 -0.003698 2 6 0 -0.002070 0.004302 1.528122 3 6 0 1.406030 0.013697 2.136993 4 6 0 1.410771 0.044369 3.669968 5 6 0 2.826021 0.047022 4.276547 6 6 0 2.838581 0.027213 5.767381 7 1 0 3.628234 0.507872 6.335000 8 1 0 2.131037 -0.589240 6.314573 9 1 0 3.371939 -0.831155 3.877754 10 1 0 3.385722 0.919306 3.910215 11 1 0 0.865353 0.930345 4.023353 12 1 0 0.859942 -0.826618 4.054462 13 1 0 1.956937 -0.873244 1.789293 14 1 0 1.960020 0.883634 1.753236 15 1 0 -0.552195 0.890424 1.875367 16 1 0 -0.555548 -0.865306 1.910287 17 1 0 -1.017235 -0.032378 -0.407039 18 1 0 0.518034 0.849483 -0.416307 19 1 0 0.514849 -0.919482 -0.381214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532129 0.000000 3 C 2.560434 1.534131 0.000000 4 C 3.935202 2.566171 1.533289 0.000000 5 C 5.128518 3.943826 2.568107 1.539765 0.000000 6 C 6.430797 5.103052 3.902832 2.537336 1.491019 7 H 7.322218 6.044731 4.775527 3.497767 2.256803 8 H 6.691105 5.273761 4.282679 2.813215 2.245302 9 H 5.202976 4.195557 2.758410 2.157753 1.108268 10 H 5.259584 4.241313 2.807780 2.173399 1.099247 11 H 4.228212 2.799314 2.165855 1.098779 2.165314 12 H 4.224402 2.795691 2.163568 1.099940 2.162876 13 H 2.784699 2.162407 1.100480 2.162694 2.790811 14 H 2.783707 2.161873 1.100438 2.163307 2.795885 15 H 2.162896 1.099285 2.161421 2.790992 4.229578 16 H 2.162892 1.099366 2.161441 2.791128 4.226882 17 H 1.096035 2.185578 3.513749 4.745849 6.059116 18 H 1.097062 2.183035 2.829561 4.259440 5.290900 19 H 1.097074 2.183150 2.829557 4.259549 5.288703 6 7 8 9 10 6 C 0.000000 7 H 1.084793 0.000000 8 H 1.086302 1.856252 0.000000 9 H 2.142885 2.810114 2.745259 0.000000 10 H 2.131726 2.471370 3.103366 1.750816 0.000000 11 H 2.784045 3.627080 3.026678 3.067092 2.522931 12 H 2.752840 3.826899 2.603868 2.518209 3.073861 13 H 4.172924 5.036285 4.537524 2.523028 3.122975 14 H 4.197462 4.890470 4.796290 3.073694 2.585819 15 H 5.233571 6.124594 5.394042 4.729928 4.432678 16 H 5.214774 6.242414 5.166399 4.392863 4.766357 17 H 7.279720 8.205323 7.443236 6.185656 6.239424 18 H 6.655754 7.441115 7.069402 5.422940 5.191079 19 H 6.640871 7.539100 6.895990 5.129286 5.480823 11 12 13 14 15 11 H 0.000000 12 H 1.757246 0.000000 13 H 3.071727 2.517253 0.000000 14 H 2.520696 3.070956 1.757250 0.000000 15 H 2.573884 3.113008 3.068171 2.515190 0.000000 16 H 3.115825 2.569551 2.515409 3.067822 1.756080 17 H 4.909108 4.905058 3.791652 3.790766 2.505434 18 H 4.453959 4.786856 3.146887 2.605265 2.529592 19 H 4.790085 4.450049 2.606311 3.145730 3.083261 16 17 18 19 16 H 0.000000 17 H 2.505379 0.000000 18 H 3.083199 1.770541 0.000000 19 H 2.529755 1.770565 1.769316 0.000000 Stoichiometry C6H13(2) 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 -3.150473 -0.221292 0.026608 2 6 0 -1.826330 0.546157 -0.044712 3 6 0 -0.594105 -0.365400 0.020436 4 6 0 0.735386 0.395125 -0.050498 5 6 0 1.969144 -0.523285 0.021897 6 6 0 3.265606 0.212898 0.002943 7 1 0 4.156814 -0.217981 -0.440755 8 1 0 3.379149 1.139856 0.557837 9 1 0 1.889177 -1.133372 0.943665 10 1 0 1.940489 -1.249823 -0.802521 11 1 0 0.776374 0.981532 -0.978809 12 1 0 0.784216 1.123000 0.772716 13 1 0 -0.627433 -0.953634 0.949913 14 1 0 -0.640725 -1.095561 -0.801546 15 1 0 -1.793011 1.133545 -0.973309 16 1 0 -1.780828 1.275058 0.777017 17 1 0 -4.009975 0.457065 -0.022180 18 1 0 -3.240952 -0.933634 -0.802805 19 1 0 -3.228659 -0.791267 0.960731 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2610877 1.1624187 1.1203106 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2933252068 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= 3.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001508 -0.000061 -0.000103 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412696353 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003725 0.000008333 -0.000002730 2 6 0.000011200 -0.000005426 0.000052334 3 6 0.000012049 -0.000027223 -0.000106676 4 6 -0.000112866 -0.000113717 -0.000219202 5 6 0.000628328 -0.000041087 -0.000210053 6 6 -0.000254644 -0.000112225 0.000140526 7 1 0.000350861 0.000047675 0.000092032 8 1 -0.000201610 -0.000125741 0.000227515 9 1 -0.000254228 0.000150206 0.000201055 10 1 -0.000201923 0.000223320 -0.000235831 11 1 0.000107617 -0.000002961 0.000069941 12 1 -0.000084573 -0.000009655 -0.000003008 13 1 0.000010056 0.000005021 -0.000024589 14 1 0.000005764 -0.000009346 0.000024287 15 1 -0.000014508 0.000006681 -0.000005441 16 1 0.000000056 0.000005091 0.000000324 17 1 -0.000003700 0.000000093 -0.000003607 18 1 -0.000000461 -0.000001862 -0.000002466 19 1 -0.000001143 0.000002822 0.000005590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628328 RMS 0.000143164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461857 RMS 0.000101142 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-04 DEPred=-1.26D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 6.0015D-01 Trust test= 1.11D+00 RLast= 2.00D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00313 0.00316 0.00338 0.00584 Eigenvalues --- 0.00890 0.03384 0.03393 0.03426 0.03959 Eigenvalues --- 0.04743 0.04764 0.04779 0.05434 0.05435 Eigenvalues --- 0.05474 0.08434 0.08440 0.08483 0.09648 Eigenvalues --- 0.12281 0.12317 0.12367 0.13340 0.15975 Eigenvalues --- 0.16000 0.16000 0.16001 0.16150 0.21818 Eigenvalues --- 0.21899 0.21904 0.21987 0.27278 0.29032 Eigenvalues --- 0.29076 0.29210 0.33463 0.33641 0.33642 Eigenvalues --- 0.33750 0.33762 0.33763 0.33811 0.33819 Eigenvalues --- 0.34011 0.34011 0.34122 0.34501 0.35261 Eigenvalues --- 0.35508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.65055356D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06686 -0.07661 0.00974 Iteration 1 RMS(Cart)= 0.00216348 RMS(Int)= 0.00002329 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89530 0.00000 -0.00001 0.00002 0.00001 2.89531 R2 2.07121 0.00000 -0.00000 0.00001 0.00001 2.07122 R3 2.07315 -0.00000 0.00000 -0.00000 -0.00000 2.07314 R4 2.07317 -0.00000 0.00000 -0.00002 -0.00001 2.07315 R5 2.89909 -0.00001 -0.00001 -0.00004 -0.00005 2.89904 R6 2.07735 0.00001 -0.00000 0.00004 0.00003 2.07738 R7 2.07750 -0.00000 0.00001 -0.00002 -0.00001 2.07749 R8 2.89750 0.00006 0.00002 0.00020 0.00022 2.89771 R9 2.07961 0.00001 0.00001 0.00002 0.00003 2.07964 R10 2.07953 -0.00001 0.00001 -0.00005 -0.00004 2.07949 R11 2.90973 0.00015 -0.00029 0.00066 0.00038 2.91011 R12 2.07639 -0.00003 0.00002 -0.00012 -0.00009 2.07630 R13 2.07858 0.00005 0.00001 0.00015 0.00016 2.07874 R14 2.81762 0.00046 -0.00041 0.00171 0.00130 2.81892 R15 2.09432 -0.00032 0.00027 -0.00108 -0.00082 2.09351 R16 2.07728 0.00015 0.00003 0.00043 0.00046 2.07773 R17 2.04996 0.00032 -0.00008 0.00098 0.00090 2.05086 R18 2.05281 0.00032 -0.00004 0.00094 0.00090 2.05371 A1 1.94513 0.00000 -0.00001 0.00003 0.00003 1.94515 A2 1.94049 0.00000 0.00000 0.00003 0.00003 1.94052 A3 1.94064 -0.00001 0.00001 -0.00006 -0.00005 1.94059 A4 1.87921 -0.00000 -0.00000 -0.00000 -0.00000 1.87921 A5 1.87923 0.00000 -0.00000 0.00001 0.00000 1.87924 A6 1.87602 0.00000 -0.00000 -0.00000 -0.00001 1.87602 A7 1.97639 -0.00001 -0.00000 -0.00003 -0.00003 1.97636 A8 1.91046 -0.00001 0.00001 -0.00010 -0.00009 1.91037 A9 1.91037 0.00001 -0.00000 0.00004 0.00004 1.91041 A10 1.90606 0.00001 -0.00000 0.00009 0.00009 1.90615 A11 1.90601 0.00000 0.00000 0.00003 0.00003 1.90604 A12 1.85029 -0.00000 -0.00001 -0.00002 -0.00003 1.85026 A13 1.98205 -0.00007 0.00001 -0.00033 -0.00032 1.98173 A14 1.90620 0.00002 -0.00002 0.00024 0.00022 1.90642 A15 1.90552 0.00003 -0.00001 0.00003 0.00002 1.90554 A16 1.90759 0.00004 -0.00004 0.00044 0.00040 1.90799 A17 1.90847 -0.00000 0.00007 -0.00032 -0.00026 1.90821 A18 1.84932 -0.00002 -0.00002 -0.00003 -0.00005 1.84927 A19 1.97876 0.00005 0.00020 0.00011 0.00031 1.97907 A20 1.91362 0.00006 -0.00013 0.00018 0.00005 1.91367 A21 1.90932 -0.00004 -0.00009 0.00038 0.00029 1.90962 A22 1.90515 -0.00013 0.00030 -0.00187 -0.00156 1.90359 A23 1.90069 0.00007 -0.00014 0.00116 0.00102 1.90172 A24 1.85197 0.00000 -0.00017 0.00003 -0.00014 1.85183 A25 1.98407 0.00017 -0.00001 0.00052 0.00051 1.98458 A26 1.88560 -0.00007 0.00038 -0.00143 -0.00105 1.88455 A27 1.91567 -0.00029 0.00031 -0.00211 -0.00180 1.91387 A28 1.92316 -0.00011 -0.00017 -0.00089 -0.00106 1.92209 A29 1.91715 0.00017 -0.00021 0.00226 0.00205 1.91920 A30 1.83181 0.00013 -0.00030 0.00167 0.00136 1.83317 A31 2.12167 -0.00018 -0.00021 -0.00116 -0.00149 2.12017 A32 2.10100 0.00016 -0.00060 0.00119 0.00048 2.10148 A33 2.05104 0.00000 0.00001 -0.00023 -0.00034 2.05070 D1 3.14150 -0.00000 -0.00001 0.00009 0.00007 3.14158 D2 -1.01051 0.00000 -0.00001 0.00010 0.00010 -1.01042 D3 1.01046 -0.00000 -0.00001 0.00004 0.00003 1.01049 D4 -1.04498 0.00000 -0.00001 0.00013 0.00011 -1.04487 D5 1.08619 0.00000 -0.00001 0.00014 0.00013 1.08632 D6 3.10716 -0.00000 -0.00002 0.00008 0.00007 3.10723 D7 1.04467 -0.00000 -0.00001 0.00010 0.00009 1.04476 D8 -3.10734 0.00000 -0.00001 0.00012 0.00011 -3.10723 D9 -1.08637 -0.00000 -0.00001 0.00005 0.00004 -1.08632 D10 3.14150 -0.00002 0.00009 -0.00057 -0.00048 3.14102 D11 -1.00778 0.00000 0.00004 -0.00006 -0.00002 -1.00780 D12 1.00696 0.00001 0.00000 0.00006 0.00006 1.00702 D13 1.00787 -0.00001 0.00008 -0.00048 -0.00040 1.00748 D14 -3.14140 0.00001 0.00003 0.00003 0.00006 -3.14135 D15 -1.12666 0.00001 -0.00001 0.00014 0.00013 -1.12653 D16 -1.00822 -0.00002 0.00009 -0.00052 -0.00043 -1.00865 D17 1.12569 0.00000 0.00003 -0.00001 0.00003 1.12571 D18 3.14043 0.00001 -0.00000 0.00010 0.00010 3.14053 D19 3.13687 0.00007 -0.00018 0.00298 0.00280 3.13966 D20 -1.01238 -0.00003 0.00026 0.00078 0.00103 -1.01135 D21 1.01181 -0.00002 -0.00007 0.00113 0.00106 1.01287 D22 1.00373 0.00006 -0.00013 0.00257 0.00244 1.00617 D23 3.13767 -0.00003 0.00030 0.00037 0.00067 3.13834 D24 -1.12133 -0.00002 -0.00003 0.00072 0.00070 -1.12063 D25 -1.01342 0.00006 -0.00013 0.00255 0.00242 -1.01100 D26 1.12052 -0.00004 0.00031 0.00035 0.00065 1.12117 D27 -3.13847 -0.00002 -0.00002 0.00070 0.00068 -3.13780 D28 -3.10528 0.00006 0.00038 -0.00172 -0.00135 -3.10663 D29 -0.96509 -0.00003 0.00043 -0.00356 -0.00313 -0.96823 D30 1.02307 -0.00006 0.00043 -0.00344 -0.00302 1.02005 D31 1.03927 0.00005 0.00019 -0.00066 -0.00047 1.03879 D32 -3.10373 -0.00004 0.00024 -0.00250 -0.00226 -3.10599 D33 -1.11557 -0.00007 0.00023 -0.00238 -0.00215 -1.11772 D34 -0.97541 0.00008 0.00030 -0.00031 -0.00002 -0.97542 D35 1.16478 -0.00000 0.00035 -0.00215 -0.00180 1.16297 D36 -3.13025 -0.00004 0.00035 -0.00203 -0.00169 -3.13193 D37 -2.59279 -0.00006 -0.00434 -0.00743 -0.01177 -2.60456 D38 0.69996 0.00000 0.00452 -0.00586 -0.00135 0.69860 D39 1.57101 0.00000 -0.00470 -0.00528 -0.00997 1.56103 D40 -1.41943 0.00006 0.00416 -0.00372 0.00044 -1.41899 D41 -0.43876 -0.00019 -0.00411 -0.00809 -0.01219 -0.45095 D42 2.85399 -0.00013 0.00475 -0.00653 -0.00178 2.85221 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.010092 0.001800 NO RMS Displacement 0.002162 0.001200 NO Predicted change in Energy=-3.822217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001936 -0.025471 -0.004073 2 6 0 -0.002000 0.004006 1.527771 3 6 0 1.406094 0.012457 2.136602 4 6 0 1.410394 0.042743 3.669702 5 6 0 2.825482 0.048423 4.277142 6 6 0 2.838012 0.030092 5.768685 7 1 0 3.633574 0.504077 6.334571 8 1 0 2.130575 -0.586186 6.317155 9 1 0 3.371362 -0.830205 3.880494 10 1 0 3.383013 0.921125 3.907782 11 1 0 0.864490 0.928313 4.023195 12 1 0 0.859911 -0.828587 4.054153 13 1 0 1.956858 -0.874402 1.788419 14 1 0 1.960390 0.882463 1.753497 15 1 0 -0.551843 0.890121 1.875534 16 1 0 -0.555832 -0.865618 1.909368 17 1 0 -1.017162 -0.030888 -0.407455 18 1 0 0.518521 0.850263 -0.416108 19 1 0 0.514516 -0.918711 -0.382143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532132 0.000000 3 C 2.560388 1.534104 0.000000 4 C 3.935102 2.565974 1.533405 0.000000 5 C 5.129003 3.944067 2.568631 1.539964 0.000000 6 C 6.432041 5.104087 3.904193 2.538500 1.491708 7 H 7.324454 6.047544 4.777687 3.500984 2.256911 8 H 6.693537 5.275832 4.284889 2.814822 2.246615 9 H 5.204853 4.196520 2.759260 2.156818 1.107836 10 H 5.256456 4.238381 2.805524 2.172432 1.099489 11 H 4.227599 2.798623 2.165955 1.098728 2.164297 12 H 4.224963 2.796195 2.163948 1.100023 2.163871 13 H 2.784858 2.162559 1.100496 2.163100 2.792822 14 H 2.783691 2.161853 1.100420 2.163207 2.795137 15 H 2.162846 1.099303 2.161474 2.790603 4.228771 16 H 2.162917 1.099360 2.161436 2.791046 4.227896 17 H 1.096042 2.185606 3.513727 4.745699 6.059509 18 H 1.097061 2.183062 2.829493 4.259268 5.290710 19 H 1.097066 2.183110 2.829499 4.259629 5.290071 6 7 8 9 10 6 C 0.000000 7 H 1.085269 0.000000 8 H 1.086777 1.856875 0.000000 9 H 2.142390 2.805629 2.745253 0.000000 10 H 2.133993 2.475078 3.105747 1.751581 0.000000 11 H 2.783581 3.631840 3.026373 3.065478 2.521176 12 H 2.754965 3.830079 2.606631 2.517449 3.073916 13 H 4.175770 5.037765 4.541222 2.525778 3.122424 14 H 4.197439 4.891724 4.797173 3.073791 2.581917 15 H 5.233297 6.127786 5.394706 4.729791 4.428779 16 H 5.216781 6.245767 5.169473 4.394251 4.764515 17 H 7.280851 8.207950 7.445602 6.187452 6.236116 18 H 6.656154 7.442786 7.070993 5.424340 5.187134 19 H 6.643158 7.541028 6.899480 5.132200 5.478753 11 12 13 14 15 11 H 0.000000 12 H 1.757179 0.000000 13 H 3.072015 2.517726 0.000000 14 H 2.520839 3.071118 1.757215 0.000000 15 H 2.572918 3.113421 3.068341 2.515207 0.000000 16 H 3.115087 2.570175 2.515615 3.067809 1.756070 17 H 4.908293 4.905678 3.791857 3.790743 2.505358 18 H 4.453448 4.787308 3.146938 2.605227 2.529603 19 H 4.789675 4.450634 2.606464 3.145749 3.083197 16 17 18 19 16 H 0.000000 17 H 2.505448 0.000000 18 H 3.083233 1.770544 0.000000 19 H 2.529721 1.770568 1.769304 0.000000 Stoichiometry C6H13(2) 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 -3.150776 -0.221229 0.025646 2 6 0 -1.826494 0.546047 -0.045018 3 6 0 -0.594463 -0.365585 0.022083 4 6 0 0.735037 0.395153 -0.048884 5 6 0 1.969339 -0.523017 0.021473 6 6 0 3.266526 0.213233 0.000651 7 1 0 4.159151 -0.223654 -0.435421 8 1 0 3.381261 1.141179 0.554580 9 1 0 1.890937 -1.131176 0.944131 10 1 0 1.937032 -1.249919 -0.802813 11 1 0 0.776139 0.981270 -0.977314 12 1 0 0.783949 1.123422 0.774088 13 1 0 -0.628547 -0.953152 0.951972 14 1 0 -0.640314 -1.096378 -0.799357 15 1 0 -1.792320 1.132661 -0.974094 16 1 0 -1.781712 1.275660 0.776112 17 1 0 -4.010195 0.457138 -0.024612 18 1 0 -3.240493 -0.934336 -0.803192 19 1 0 -3.229907 -0.790334 0.960211 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2653165 1.1620553 1.1199498 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2687565932 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= 3.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000364 -0.000001 0.000018 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412701387 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001837 -0.000005394 -0.000005157 2 6 -0.000002401 -0.000004812 0.000016333 3 6 0.000024751 0.000001394 0.000017333 4 6 -0.000098774 -0.000002509 -0.000029219 5 6 0.000189979 -0.000114809 -0.000083708 6 6 -0.000074734 -0.000036517 0.000010219 7 1 0.000091892 -0.000053701 -0.000021423 8 1 -0.000033117 0.000078507 0.000003219 9 1 0.000030476 0.000059442 0.000079794 10 1 -0.000120110 0.000050247 0.000022933 11 1 -0.000014899 0.000017122 0.000004268 12 1 0.000003012 0.000009912 -0.000017787 13 1 -0.000004875 0.000003087 -0.000001334 14 1 0.000005641 0.000001203 0.000005828 15 1 0.000006321 -0.000002723 0.000002815 16 1 -0.000000805 0.000000963 -0.000002696 17 1 0.000000206 -0.000000640 -0.000000808 18 1 -0.000000669 -0.000000067 0.000001669 19 1 -0.000000056 -0.000000706 -0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189979 RMS 0.000046583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081456 RMS 0.000024856 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.03D-06 DEPred=-3.82D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.0093D+00 6.5439D-02 Trust test= 1.32D+00 RLast= 2.18D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00312 0.00315 0.00338 0.00411 Eigenvalues --- 0.00772 0.03386 0.03426 0.03429 0.04187 Eigenvalues --- 0.04747 0.04763 0.04779 0.05358 0.05435 Eigenvalues --- 0.05474 0.08434 0.08468 0.08480 0.10162 Eigenvalues --- 0.12269 0.12309 0.12463 0.13041 0.15730 Eigenvalues --- 0.16000 0.16000 0.16002 0.16108 0.21695 Eigenvalues --- 0.21896 0.21900 0.22183 0.27052 0.29030 Eigenvalues --- 0.29156 0.29210 0.33300 0.33641 0.33642 Eigenvalues --- 0.33761 0.33762 0.33787 0.33808 0.34008 Eigenvalues --- 0.34011 0.34017 0.34122 0.34683 0.35215 Eigenvalues --- 0.38138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.80959231D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23856 -1.34641 0.17419 -0.06634 Iteration 1 RMS(Cart)= 0.00244625 RMS(Int)= 0.00009865 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00009786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89531 0.00001 0.00002 0.00002 0.00003 2.89534 R2 2.07122 0.00000 0.00002 -0.00001 0.00000 2.07122 R3 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 R4 2.07315 0.00000 -0.00002 0.00002 0.00000 2.07315 R5 2.89904 -0.00000 -0.00005 0.00001 -0.00004 2.89900 R6 2.07738 -0.00000 0.00005 -0.00005 -0.00001 2.07738 R7 2.07749 -0.00000 -0.00002 0.00001 -0.00001 2.07748 R8 2.89771 -0.00003 0.00016 -0.00025 -0.00009 2.89763 R9 2.07964 -0.00000 0.00003 -0.00003 -0.00001 2.07963 R10 2.07949 0.00000 -0.00007 0.00007 -0.00000 2.07949 R11 2.91011 0.00008 0.00015 0.00021 0.00036 2.91047 R12 2.07630 0.00002 -0.00017 0.00023 0.00006 2.07635 R13 2.07874 -0.00002 0.00026 -0.00026 0.00001 2.07875 R14 2.81892 -0.00001 0.00246 -0.00206 0.00040 2.81932 R15 2.09351 -0.00006 -0.00090 0.00051 -0.00039 2.09312 R16 2.07773 -0.00003 0.00047 -0.00044 0.00002 2.07776 R17 2.05086 0.00003 0.00118 -0.00078 0.00040 2.05126 R18 2.05371 -0.00002 0.00123 -0.00101 0.00021 2.05393 A1 1.94515 0.00000 0.00006 -0.00004 0.00002 1.94517 A2 1.94052 -0.00000 0.00003 -0.00005 -0.00002 1.94051 A3 1.94059 0.00000 -0.00008 0.00010 0.00001 1.94060 A4 1.87921 0.00000 -0.00001 -0.00000 -0.00001 1.87920 A5 1.87924 -0.00000 0.00001 -0.00001 -0.00001 1.87923 A6 1.87602 -0.00000 -0.00001 0.00000 -0.00000 1.87601 A7 1.97636 0.00000 -0.00001 0.00003 0.00002 1.97638 A8 1.91037 0.00000 -0.00013 0.00015 0.00001 1.91038 A9 1.91041 -0.00000 0.00004 -0.00006 -0.00002 1.91039 A10 1.90615 -0.00001 0.00010 -0.00016 -0.00005 1.90610 A11 1.90604 0.00000 0.00002 0.00002 0.00004 1.90608 A12 1.85026 0.00000 -0.00003 0.00002 -0.00001 1.85025 A13 1.98173 -0.00002 -0.00037 0.00014 -0.00023 1.98151 A14 1.90642 0.00000 0.00030 -0.00027 0.00003 1.90645 A15 1.90554 0.00001 -0.00000 0.00014 0.00014 1.90568 A16 1.90799 0.00001 0.00057 -0.00041 0.00016 1.90815 A17 1.90821 0.00000 -0.00044 0.00035 -0.00010 1.90811 A18 1.84927 -0.00000 -0.00003 0.00004 0.00001 1.84928 A19 1.97907 -0.00004 0.00023 -0.00038 -0.00015 1.97891 A20 1.91367 0.00001 0.00033 -0.00025 0.00007 1.91374 A21 1.90962 0.00000 0.00035 -0.00039 -0.00004 1.90958 A22 1.90359 0.00002 -0.00253 0.00216 -0.00036 1.90323 A23 1.90172 0.00002 0.00148 -0.00101 0.00047 1.90219 A24 1.85183 -0.00001 0.00013 -0.00011 0.00002 1.85185 A25 1.98458 0.00003 0.00061 -0.00040 0.00021 1.98479 A26 1.88455 0.00005 -0.00225 0.00267 0.00041 1.88497 A27 1.91387 -0.00006 -0.00170 0.00053 -0.00117 1.91270 A28 1.92209 -0.00005 -0.00079 0.00018 -0.00062 1.92147 A29 1.91920 0.00000 0.00289 -0.00258 0.00031 1.91950 A30 1.83317 0.00003 0.00120 -0.00029 0.00091 1.83408 A31 2.12017 -0.00007 -0.00085 0.00020 -0.00119 2.11899 A32 2.10148 0.00005 0.00155 -0.00071 0.00030 2.10178 A33 2.05070 0.00002 -0.00022 0.00062 -0.00014 2.05056 D1 3.14158 0.00000 0.00011 -0.00002 0.00009 -3.14152 D2 -1.01042 -0.00000 0.00014 -0.00009 0.00005 -1.01037 D3 1.01049 -0.00000 0.00006 -0.00002 0.00004 1.01053 D4 -1.04487 0.00000 0.00016 -0.00008 0.00008 -1.04479 D5 1.08632 -0.00000 0.00019 -0.00015 0.00004 1.08636 D6 3.10723 -0.00000 0.00011 -0.00008 0.00003 3.10726 D7 1.04476 0.00000 0.00012 -0.00005 0.00008 1.04484 D8 -3.10723 -0.00000 0.00015 -0.00012 0.00003 -3.10720 D9 -1.08632 -0.00000 0.00007 -0.00005 0.00002 -1.08630 D10 3.14102 0.00000 -0.00080 0.00091 0.00011 3.14113 D11 -1.00780 -0.00000 -0.00010 0.00028 0.00019 -1.00762 D12 1.00702 0.00000 0.00003 0.00026 0.00029 1.00731 D13 1.00748 -0.00000 -0.00070 0.00081 0.00012 1.00759 D14 -3.14135 -0.00000 0.00000 0.00019 0.00019 -3.14115 D15 -1.12653 0.00000 0.00013 0.00017 0.00030 -1.12623 D16 -1.00865 -0.00000 -0.00073 0.00087 0.00013 -1.00852 D17 1.12571 -0.00000 -0.00003 0.00024 0.00021 1.12592 D18 3.14053 0.00000 0.00009 0.00022 0.00031 3.14084 D19 3.13966 -0.00000 0.00366 -0.00290 0.00076 3.14043 D20 -1.01135 -0.00000 0.00080 -0.00055 0.00024 -1.01111 D21 1.01287 -0.00000 0.00134 -0.00106 0.00028 1.01315 D22 1.00617 0.00000 0.00311 -0.00235 0.00076 1.00693 D23 3.13834 0.00000 0.00024 -0.00001 0.00024 3.13858 D24 -1.12063 0.00000 0.00079 -0.00051 0.00028 -1.12035 D25 -1.01100 0.00000 0.00308 -0.00237 0.00071 -1.01029 D26 1.12117 -0.00000 0.00021 -0.00002 0.00019 1.12137 D27 -3.13780 0.00000 0.00076 -0.00052 0.00024 -3.13756 D28 -3.10663 -0.00000 -0.00092 0.00024 -0.00068 -3.10730 D29 -0.96823 -0.00001 -0.00317 0.00214 -0.00103 -0.96926 D30 1.02005 0.00002 -0.00382 0.00349 -0.00033 1.01972 D31 1.03879 0.00000 0.00036 -0.00076 -0.00040 1.03839 D32 -3.10599 -0.00001 -0.00189 0.00114 -0.00075 -3.10675 D33 -1.11772 0.00002 -0.00255 0.00250 -0.00006 -1.11778 D34 -0.97542 -0.00001 0.00076 -0.00125 -0.00048 -0.97591 D35 1.16297 -0.00002 -0.00149 0.00065 -0.00084 1.16214 D36 -3.13193 0.00001 -0.00214 0.00200 -0.00014 -3.13208 D37 -2.60456 -0.00002 -0.01261 -0.00048 -0.01306 -2.61762 D38 0.69860 -0.00001 -0.00416 -0.00141 -0.00560 0.69301 D39 1.56103 -0.00007 -0.00953 -0.00378 -0.01328 1.54775 D40 -1.41899 -0.00006 -0.00108 -0.00472 -0.00582 -1.42481 D41 -0.45095 -0.00008 -0.01219 -0.00205 -0.01421 -0.46516 D42 2.85221 -0.00007 -0.00374 -0.00298 -0.00674 2.84547 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014337 0.001800 NO RMS Displacement 0.002446 0.001200 NO Predicted change in Energy=-1.895172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002096 -0.025556 -0.004239 2 6 0 -0.001942 0.003685 1.527626 3 6 0 1.406079 0.012416 2.136568 4 6 0 1.409894 0.042311 3.669631 5 6 0 2.825064 0.049351 4.277348 6 6 0 2.837703 0.031572 5.769108 7 1 0 3.639862 0.496490 6.333604 8 1 0 2.127450 -0.581046 6.318261 9 1 0 3.371854 -0.828902 3.881701 10 1 0 3.380812 0.922927 3.907328 11 1 0 0.863390 0.927491 4.023270 12 1 0 0.859806 -0.829460 4.053656 13 1 0 1.957199 -0.874131 1.788164 14 1 0 1.960195 0.882750 1.753955 15 1 0 -0.551998 0.889620 1.875503 16 1 0 -0.555617 -0.866116 1.909034 17 1 0 -1.016970 -0.031086 -0.407707 18 1 0 0.518552 0.850339 -0.416088 19 1 0 0.514863 -0.918639 -0.382429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532149 0.000000 3 C 2.560403 1.534083 0.000000 4 C 3.934948 2.565727 1.533359 0.000000 5 C 5.129010 3.943985 2.568623 1.540155 0.000000 6 C 6.432376 5.104364 3.904518 2.539008 1.491920 7 H 7.326263 6.050043 4.779040 3.503682 2.256550 8 H 6.693258 5.275074 4.284756 2.814020 2.247086 9 H 5.205878 4.197305 2.759996 2.157145 1.107630 10 H 5.255064 4.236863 2.804317 2.171751 1.099502 11 H 4.227405 2.798295 2.165991 1.098759 2.164220 12 H 4.224741 2.795991 2.163884 1.100026 2.164390 13 H 2.784819 2.162562 1.100492 2.163175 2.793214 14 H 2.783957 2.161935 1.100417 2.163096 2.794649 15 H 2.162868 1.099300 2.161414 2.790313 4.228411 16 H 2.162914 1.099356 2.161445 2.790730 4.228002 17 H 1.096044 2.185636 3.513743 4.745496 6.059491 18 H 1.097060 2.183062 2.829464 4.259166 5.290550 19 H 1.097066 2.183135 2.829571 4.259541 5.290326 6 7 8 9 10 6 C 0.000000 7 H 1.085479 0.000000 8 H 1.086891 1.857071 0.000000 9 H 2.141970 2.800057 2.747144 0.000000 10 H 2.134410 2.477048 3.105713 1.752039 0.000000 11 H 2.783619 3.637609 3.023329 3.065509 2.520094 12 H 2.756126 3.832104 2.607119 2.517926 3.073718 13 H 4.176541 5.036961 4.542760 2.527092 3.122009 14 H 4.197139 4.893226 4.796203 3.074059 2.580074 15 H 5.233209 6.131958 5.392625 4.730197 4.426784 16 H 5.217340 6.247845 5.169275 4.395206 4.763332 17 H 7.281172 8.210340 7.445031 6.188482 6.234593 18 H 6.656237 7.444872 7.070281 5.425143 5.185530 19 H 6.643786 7.541439 6.900265 5.133542 5.477868 11 12 13 14 15 11 H 0.000000 12 H 1.757217 0.000000 13 H 3.072125 2.517681 0.000000 14 H 2.520867 3.071016 1.757216 0.000000 15 H 2.572481 3.113322 3.068308 2.515142 0.000000 16 H 3.114579 2.569858 2.515734 3.067881 1.756060 17 H 4.907971 4.905450 3.791867 3.790962 2.505383 18 H 4.453399 4.787148 3.146780 2.605469 2.529627 19 H 4.789556 4.450369 2.606490 3.146128 3.083220 16 17 18 19 16 H 0.000000 17 H 2.505476 0.000000 18 H 3.083220 1.770539 0.000000 19 H 2.529720 1.770565 1.769302 0.000000 Stoichiometry C6H13(2) 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 -3.150822 -0.221389 0.025507 2 6 0 -1.826531 0.545926 -0.044924 3 6 0 -0.594488 -0.365645 0.022290 4 6 0 0.734778 0.395446 -0.048311 5 6 0 1.969323 -0.522790 0.021090 6 6 0 3.266793 0.213375 -0.000273 7 1 0 4.161473 -0.229412 -0.426596 8 1 0 3.380705 1.143967 0.549594 9 1 0 1.892087 -1.131031 0.943544 10 1 0 1.935647 -1.248743 -0.803993 11 1 0 0.775861 0.981952 -0.976532 12 1 0 0.783427 1.123389 0.774968 13 1 0 -0.628742 -0.953423 0.952035 14 1 0 -0.639912 -1.096258 -0.799330 15 1 0 -1.792206 1.132565 -0.973976 16 1 0 -1.781924 1.275519 0.776225 17 1 0 -4.010263 0.456940 -0.024924 18 1 0 -3.240352 -0.934502 -0.803344 19 1 0 -3.230122 -0.790495 0.960058 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2680772 1.1619963 1.1198430 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2632954714 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= 3.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000077 0.000001 -0.000008 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412704257 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005029 -0.000001752 -0.000000181 2 6 -0.000003460 0.000002743 -0.000022213 3 6 0.000003721 0.000011087 0.000031529 4 6 0.000023549 -0.000017569 0.000072035 5 6 -0.000168545 -0.000060426 0.000027543 6 6 0.000040455 -0.000013177 -0.000021550 7 1 -0.000023959 -0.000083463 -0.000048159 8 1 -0.000000368 0.000134783 -0.000051285 9 1 0.000122033 0.000023468 -0.000030151 10 1 0.000004195 -0.000000745 0.000060922 11 1 -0.000019662 0.000002135 -0.000016514 12 1 0.000026830 0.000006633 -0.000001591 13 1 -0.000002968 0.000000312 0.000008290 14 1 -0.000003676 0.000002192 -0.000010621 15 1 0.000003192 -0.000002137 0.000000478 16 1 0.000002604 -0.000002527 0.000000714 17 1 0.000000943 -0.000000991 0.000000746 18 1 -0.000000242 0.000000524 0.000000444 19 1 0.000000385 -0.000001088 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168545 RMS 0.000040873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121090 RMS 0.000028125 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.87D-06 DEPred=-1.90D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 1.0093D+00 7.7692D-02 Trust test= 1.51D+00 RLast= 2.59D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00137 0.00234 0.00313 0.00318 0.00338 Eigenvalues --- 0.00738 0.03387 0.03426 0.03456 0.04140 Eigenvalues --- 0.04748 0.04766 0.04779 0.05435 0.05474 Eigenvalues --- 0.05666 0.08434 0.08469 0.08481 0.10418 Eigenvalues --- 0.12287 0.12324 0.12671 0.14425 0.15999 Eigenvalues --- 0.16000 0.16002 0.16066 0.16256 0.21864 Eigenvalues --- 0.21897 0.21993 0.22780 0.28187 0.29059 Eigenvalues --- 0.29171 0.29216 0.33634 0.33641 0.33674 Eigenvalues --- 0.33762 0.33762 0.33789 0.33866 0.34010 Eigenvalues --- 0.34011 0.34072 0.34122 0.34723 0.35278 Eigenvalues --- 0.46070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.07129574D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.96129 -2.00000 -0.05031 0.12660 -0.03758 Iteration 1 RMS(Cart)= 0.00685080 RMS(Int)= 0.00009462 Iteration 2 RMS(Cart)= 0.00009005 RMS(Int)= 0.00003541 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89534 -0.00000 0.00007 -0.00004 0.00003 2.89537 R2 2.07122 -0.00000 0.00001 -0.00000 0.00001 2.07123 R3 2.07314 0.00000 -0.00001 0.00001 0.00000 2.07314 R4 2.07315 0.00000 -0.00000 -0.00000 -0.00000 2.07315 R5 2.89900 0.00001 -0.00006 0.00006 -0.00000 2.89899 R6 2.07738 -0.00000 -0.00001 0.00001 -0.00000 2.07738 R7 2.07748 0.00000 -0.00003 0.00001 -0.00001 2.07747 R8 2.89763 -0.00001 -0.00024 0.00025 0.00000 2.89763 R9 2.07963 -0.00000 -0.00002 0.00001 -0.00001 2.07961 R10 2.07949 0.00000 -0.00003 0.00002 -0.00001 2.07948 R11 2.91047 -0.00005 0.00070 -0.00063 0.00007 2.91054 R12 2.07635 0.00001 0.00008 -0.00006 0.00002 2.07637 R13 2.07875 -0.00002 0.00003 -0.00003 0.00000 2.07875 R14 2.81932 -0.00012 0.00137 -0.00082 0.00055 2.81987 R15 2.09312 0.00005 -0.00082 0.00028 -0.00054 2.09257 R16 2.07776 -0.00002 -0.00004 0.00027 0.00024 2.07799 R17 2.05126 -0.00008 0.00082 -0.00028 0.00053 2.05179 R18 2.05393 -0.00010 0.00046 -0.00025 0.00022 2.05414 A1 1.94517 -0.00000 0.00005 -0.00002 0.00004 1.94521 A2 1.94051 -0.00000 -0.00004 0.00004 -0.00000 1.94050 A3 1.94060 0.00000 0.00002 -0.00004 -0.00002 1.94058 A4 1.87920 0.00000 -0.00002 0.00001 -0.00001 1.87919 A5 1.87923 -0.00000 -0.00001 0.00000 -0.00001 1.87922 A6 1.87601 0.00000 -0.00000 0.00000 0.00000 1.87602 A7 1.97638 0.00001 0.00006 0.00004 0.00010 1.97649 A8 1.91038 -0.00000 0.00002 -0.00004 -0.00002 1.91036 A9 1.91039 -0.00000 -0.00004 0.00002 -0.00002 1.91036 A10 1.90610 -0.00000 -0.00011 0.00008 -0.00003 1.90606 A11 1.90608 -0.00000 0.00007 -0.00010 -0.00003 1.90605 A12 1.85025 0.00000 -0.00000 -0.00000 -0.00000 1.85025 A13 1.98151 0.00003 -0.00043 0.00026 -0.00017 1.98134 A14 1.90645 -0.00001 0.00008 -0.00003 0.00005 1.90650 A15 1.90568 -0.00001 0.00026 -0.00021 0.00005 1.90573 A16 1.90815 -0.00002 0.00036 -0.00021 0.00014 1.90829 A17 1.90811 0.00000 -0.00027 0.00024 -0.00003 1.90808 A18 1.84928 0.00001 0.00004 -0.00007 -0.00003 1.84926 A19 1.97891 -0.00002 -0.00050 0.00036 -0.00013 1.97878 A20 1.91374 -0.00001 0.00034 -0.00028 0.00006 1.91380 A21 1.90958 0.00001 -0.00004 0.00013 0.00010 1.90968 A22 1.90323 0.00003 -0.00110 0.00033 -0.00078 1.90245 A23 1.90219 -0.00001 0.00107 -0.00038 0.00069 1.90288 A24 1.85185 -0.00000 0.00028 -0.00020 0.00008 1.85193 A25 1.98479 -0.00003 0.00038 -0.00000 0.00037 1.98517 A26 1.88497 0.00004 0.00018 0.00067 0.00086 1.88582 A27 1.91270 0.00007 -0.00213 0.00071 -0.00142 1.91127 A28 1.92147 0.00002 -0.00083 0.00007 -0.00076 1.92071 A29 1.91950 -0.00005 0.00081 -0.00063 0.00018 1.91969 A30 1.83408 -0.00003 0.00166 -0.00086 0.00081 1.83489 A31 2.11899 -0.00001 -0.00167 -0.00041 -0.00227 2.11671 A32 2.10178 0.00000 0.00136 -0.00037 0.00079 2.10257 A33 2.05056 0.00001 -0.00017 0.00019 -0.00018 2.05038 D1 -3.14152 -0.00000 0.00020 -0.00012 0.00008 -3.14144 D2 -1.01037 -0.00000 0.00010 -0.00002 0.00009 -1.01028 D3 1.01053 0.00000 0.00009 -0.00003 0.00006 1.01059 D4 -1.04479 -0.00000 0.00018 -0.00009 0.00009 -1.04470 D5 1.08636 -0.00000 0.00009 0.00001 0.00010 1.08646 D6 3.10726 0.00000 0.00008 -0.00000 0.00008 3.10734 D7 1.04484 -0.00000 0.00016 -0.00009 0.00008 1.04491 D8 -3.10720 -0.00000 0.00007 0.00002 0.00009 -3.10711 D9 -1.08630 0.00000 0.00006 0.00000 0.00006 -1.08624 D10 3.14113 0.00001 0.00009 0.00010 0.00019 3.14132 D11 -1.00762 0.00000 0.00031 -0.00002 0.00029 -1.00733 D12 1.00731 -0.00000 0.00054 -0.00023 0.00031 1.00762 D13 1.00759 0.00000 0.00011 0.00007 0.00017 1.00777 D14 -3.14115 -0.00000 0.00033 -0.00005 0.00027 -3.14088 D15 -1.12623 -0.00001 0.00056 -0.00027 0.00030 -1.12593 D16 -1.00852 0.00001 0.00013 0.00008 0.00021 -1.00831 D17 1.12592 0.00000 0.00035 -0.00004 0.00031 1.12623 D18 3.14084 -0.00000 0.00059 -0.00025 0.00033 3.14117 D19 3.14043 -0.00001 0.00157 -0.00019 0.00138 -3.14138 D20 -1.01111 0.00000 0.00006 0.00027 0.00033 -1.01078 D21 1.01315 0.00001 0.00057 -0.00006 0.00052 1.01367 D22 1.00693 -0.00001 0.00151 -0.00017 0.00133 1.00826 D23 3.13858 0.00000 -0.00001 0.00029 0.00028 3.13886 D24 -1.12035 0.00001 0.00050 -0.00003 0.00047 -1.11988 D25 -1.01029 -0.00001 0.00141 -0.00011 0.00130 -1.00898 D26 1.12137 0.00001 -0.00011 0.00035 0.00025 1.12162 D27 -3.13756 0.00001 0.00041 0.00003 0.00044 -3.13712 D28 -3.10730 -0.00002 -0.00112 -0.00082 -0.00194 -3.10924 D29 -0.96926 0.00000 -0.00179 -0.00025 -0.00204 -0.97129 D30 1.01972 0.00002 -0.00081 -0.00054 -0.00136 1.01835 D31 1.03839 -0.00002 -0.00041 -0.00095 -0.00135 1.03704 D32 -3.10675 0.00001 -0.00108 -0.00037 -0.00145 -3.10820 D33 -1.11778 0.00002 -0.00011 -0.00067 -0.00077 -1.11855 D34 -0.97591 -0.00003 -0.00073 -0.00068 -0.00141 -0.97731 D35 1.16214 0.00000 -0.00140 -0.00011 -0.00150 1.16063 D36 -3.13208 0.00001 -0.00043 -0.00040 -0.00083 -3.13290 D37 -2.61762 -0.00003 -0.02182 -0.01098 -0.03279 -2.65041 D38 0.69301 -0.00006 -0.01460 -0.00681 -0.02142 0.67159 D39 1.54775 -0.00007 -0.02171 -0.01190 -0.03360 1.51415 D40 -1.42481 -0.00009 -0.01449 -0.00772 -0.02223 -1.44703 D41 -0.46516 -0.00001 -0.02372 -0.01053 -0.03425 -0.49941 D42 2.84547 -0.00003 -0.01650 -0.00636 -0.02287 2.82260 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.038775 0.001800 NO RMS Displacement 0.006851 0.001200 NO Predicted change in Energy=-3.531361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002307 -0.025531 -0.004526 2 6 0 -0.001860 0.002518 1.527377 3 6 0 1.406049 0.012488 2.136558 4 6 0 1.409314 0.040933 3.669652 5 6 0 2.824388 0.051175 4.277641 6 6 0 2.837344 0.034660 5.769704 7 1 0 3.655120 0.475972 6.331274 8 1 0 2.115790 -0.563230 6.320583 9 1 0 3.373512 -0.825939 3.883510 10 1 0 3.377156 0.926355 3.906578 11 1 0 0.861265 0.924882 4.024014 12 1 0 0.860699 -0.832167 4.052770 13 1 0 1.958442 -0.872939 1.787351 14 1 0 1.959101 0.883953 1.754990 15 1 0 -0.553029 0.887514 1.875882 16 1 0 -0.554517 -0.868244 1.908049 17 1 0 -1.016715 -0.031908 -0.408101 18 1 0 0.517807 0.851264 -0.415659 19 1 0 0.516117 -0.917741 -0.383353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532166 0.000000 3 C 2.560503 1.534082 0.000000 4 C 3.934930 2.565586 1.533362 0.000000 5 C 5.129033 3.943856 2.568544 1.540192 0.000000 6 C 6.432946 5.104845 3.904977 2.539591 1.492211 7 H 7.330547 6.055996 4.782132 3.509578 2.255655 8 H 6.690512 5.270611 4.282669 2.809192 2.247937 9 H 5.207927 4.198910 2.761470 2.157609 1.107342 10 H 5.252850 4.234598 2.802390 2.170831 1.099627 11 H 4.227320 2.798024 2.166043 1.098770 2.163688 12 H 4.224826 2.796125 2.163959 1.100028 2.164933 13 H 2.784850 2.162590 1.100484 2.163276 2.793813 14 H 2.784259 2.161967 1.100414 2.163072 2.793923 15 H 2.162865 1.099300 2.161390 2.790179 4.227866 16 H 2.162906 1.099349 2.161417 2.790426 4.228155 17 H 1.096047 2.185679 3.513836 4.745418 6.059468 18 H 1.097060 2.183074 2.829546 4.259248 5.290324 19 H 1.097064 2.183133 2.829709 4.259543 5.290725 6 7 8 9 10 6 C 0.000000 7 H 1.085761 0.000000 8 H 1.087005 1.857308 0.000000 9 H 2.141456 2.786723 2.755033 0.000000 10 H 2.134890 2.481786 3.104405 1.752450 0.000000 11 H 2.782951 3.651109 3.010406 3.065372 2.518631 12 H 2.757965 3.835570 2.605870 2.518515 3.073488 13 H 4.177959 5.034433 4.546523 2.529529 3.121110 14 H 4.196491 4.897480 4.792028 3.074880 2.577210 15 H 5.232957 6.142346 5.383551 4.731196 4.423978 16 H 5.218460 6.252430 5.166627 4.397004 4.761592 17 H 7.281722 8.216031 7.441108 6.190517 6.232241 18 H 6.656261 7.450147 7.066209 5.426870 5.182977 19 H 6.644943 7.542015 6.901260 5.136073 5.476289 11 12 13 14 15 11 H 0.000000 12 H 1.757285 0.000000 13 H 3.072234 2.517702 0.000000 14 H 2.520990 3.071050 1.757189 0.000000 15 H 2.572177 3.113643 3.068308 2.515039 0.000000 16 H 3.114008 2.569818 2.515860 3.067881 1.756054 17 H 4.907739 4.905555 3.791952 3.791206 2.505378 18 H 4.453547 4.787314 3.146674 2.605785 2.529657 19 H 4.789496 4.450309 2.606581 3.146556 3.083207 16 17 18 19 16 H 0.000000 17 H 2.505521 0.000000 18 H 3.083214 1.770539 0.000000 19 H 2.529670 1.770561 1.769301 0.000000 Stoichiometry C6H13(2) 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 -3.150944 -0.221744 0.024863 2 6 0 -1.826653 0.545729 -0.044217 3 6 0 -0.594493 -0.365726 0.022406 4 6 0 0.734552 0.395899 -0.046610 5 6 0 1.969270 -0.522356 0.020246 6 6 0 3.267200 0.213557 -0.002191 7 1 0 4.167050 -0.242666 -0.403448 8 1 0 3.376952 1.153895 0.531942 9 1 0 1.894225 -1.131649 0.941841 10 1 0 1.933450 -1.246624 -0.806394 11 1 0 0.775778 0.983901 -0.973891 12 1 0 0.782907 1.122462 0.777908 13 1 0 -0.629096 -0.954797 0.951310 14 1 0 -0.639302 -1.095229 -0.800229 15 1 0 -1.792050 1.133422 -0.972592 16 1 0 -1.782416 1.274394 0.777768 17 1 0 -4.010430 0.456561 -0.025190 18 1 0 -3.240089 -0.933988 -0.804777 19 1 0 -3.230567 -0.791840 0.958779 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2750270 1.1619390 1.1196190 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2574297106 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= 3.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000012 0.000011 -0.000025 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412709532 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002100 -0.000002726 0.000008587 2 6 -0.000007697 0.000002623 -0.000048105 3 6 -0.000035923 0.000020822 0.000059318 4 6 0.000197286 0.000015996 0.000174325 5 6 -0.000654548 -0.000004138 0.000189316 6 6 0.000192990 0.000015315 -0.000091809 7 1 -0.000173625 -0.000101596 -0.000066116 8 1 0.000045067 0.000187923 -0.000118611 9 1 0.000272688 -0.000040729 -0.000176896 10 1 0.000170981 -0.000078697 0.000102891 11 1 -0.000065245 -0.000002238 -0.000049903 12 1 0.000059159 -0.000000766 0.000007635 13 1 -0.000002592 -0.000006739 0.000016335 14 1 -0.000008097 0.000006032 -0.000014004 15 1 0.000004744 -0.000003153 0.000003056 16 1 -0.000000897 -0.000006050 0.000001495 17 1 0.000002290 -0.000000866 0.000005194 18 1 -0.000000141 0.000000834 0.000000105 19 1 0.000001460 -0.000001846 -0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654548 RMS 0.000121980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276866 RMS 0.000069469 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-06 DEPred=-3.53D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 1.0093D+00 2.0981D-01 Trust test= 1.49D+00 RLast= 6.99D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00234 0.00313 0.00318 0.00338 Eigenvalues --- 0.00715 0.03390 0.03426 0.03483 0.04123 Eigenvalues --- 0.04753 0.04766 0.04779 0.05435 0.05475 Eigenvalues --- 0.05898 0.08435 0.08472 0.08481 0.10434 Eigenvalues --- 0.12288 0.12327 0.12708 0.14689 0.16000 Eigenvalues --- 0.16000 0.16002 0.16102 0.16932 0.21884 Eigenvalues --- 0.21905 0.22037 0.23179 0.28948 0.29167 Eigenvalues --- 0.29191 0.29301 0.33641 0.33642 0.33761 Eigenvalues --- 0.33762 0.33789 0.33791 0.34007 0.34011 Eigenvalues --- 0.34021 0.34121 0.34231 0.34814 0.35336 Eigenvalues --- 0.54986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.02659331D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.54066 -2.00000 1.18623 0.27311 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01055429 RMS(Int)= 0.00019596 Iteration 2 RMS(Cart)= 0.00020335 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89537 -0.00001 -0.00003 0.00000 -0.00003 2.89535 R2 2.07123 -0.00000 -0.00001 -0.00000 -0.00001 2.07122 R3 2.07314 0.00000 0.00000 -0.00000 0.00000 2.07314 R4 2.07315 0.00000 0.00000 0.00000 0.00001 2.07316 R5 2.89899 0.00001 0.00007 -0.00007 -0.00000 2.89899 R6 2.07738 -0.00000 -0.00000 0.00000 -0.00000 2.07738 R7 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 R8 2.89763 -0.00003 0.00007 -0.00020 -0.00013 2.89751 R9 2.07961 -0.00000 -0.00001 0.00001 0.00000 2.07962 R10 2.07948 0.00001 0.00001 -0.00002 -0.00000 2.07948 R11 2.91054 -0.00020 -0.00059 -0.00027 -0.00086 2.90968 R12 2.07637 0.00001 -0.00005 0.00013 0.00009 2.07646 R13 2.07875 -0.00003 -0.00005 0.00001 -0.00004 2.07871 R14 2.81987 -0.00028 -0.00064 0.00068 0.00004 2.81991 R15 2.09257 0.00023 0.00050 -0.00043 0.00007 2.09264 R16 2.07799 -0.00001 -0.00003 0.00055 0.00052 2.07851 R17 2.05179 -0.00021 -0.00054 0.00072 0.00019 2.05198 R18 2.05414 -0.00019 -0.00044 0.00034 -0.00011 2.05404 A1 1.94521 -0.00001 -0.00002 -0.00003 -0.00004 1.94517 A2 1.94050 -0.00000 0.00002 -0.00001 0.00001 1.94051 A3 1.94058 0.00000 -0.00002 0.00004 0.00003 1.94060 A4 1.87919 0.00000 0.00001 -0.00001 -0.00000 1.87919 A5 1.87922 0.00000 0.00000 0.00000 0.00001 1.87923 A6 1.87602 -0.00000 0.00001 -0.00000 0.00000 1.87602 A7 1.97649 -0.00000 0.00003 -0.00003 -0.00000 1.97649 A8 1.91036 0.00000 -0.00001 0.00003 0.00002 1.91038 A9 1.91036 0.00000 0.00001 -0.00001 -0.00000 1.91036 A10 1.90606 -0.00000 0.00004 -0.00010 -0.00006 1.90601 A11 1.90605 0.00000 -0.00009 0.00012 0.00003 1.90609 A12 1.85025 0.00000 0.00002 -0.00001 0.00001 1.85026 A13 1.98134 0.00006 0.00033 -0.00026 0.00007 1.98141 A14 1.90650 -0.00001 -0.00008 0.00004 -0.00004 1.90646 A15 1.90573 -0.00003 -0.00018 0.00023 0.00004 1.90577 A16 1.90829 -0.00003 -0.00026 0.00024 -0.00002 1.90827 A17 1.90808 -0.00000 0.00019 -0.00026 -0.00007 1.90801 A18 1.84926 0.00001 -0.00001 0.00003 0.00002 1.84928 A19 1.97878 0.00001 0.00007 0.00006 0.00013 1.97891 A20 1.91380 -0.00005 -0.00009 -0.00004 -0.00013 1.91367 A21 1.90968 0.00002 0.00002 -0.00021 -0.00019 1.90949 A22 1.90245 0.00008 0.00053 -0.00045 0.00008 1.90253 A23 1.90288 -0.00006 -0.00060 0.00058 -0.00001 1.90286 A24 1.85193 0.00001 0.00006 0.00006 0.00012 1.85205 A25 1.98517 -0.00012 -0.00024 0.00056 0.00032 1.98549 A26 1.88582 0.00005 0.00015 0.00142 0.00156 1.88739 A27 1.91127 0.00022 0.00143 -0.00150 -0.00007 1.91121 A28 1.92071 0.00010 0.00078 -0.00081 -0.00002 1.92069 A29 1.91969 -0.00011 -0.00091 0.00030 -0.00061 1.91908 A30 1.83489 -0.00013 -0.00127 -0.00001 -0.00128 1.83361 A31 2.11671 0.00009 0.00091 -0.00284 -0.00188 2.11484 A32 2.10257 -0.00006 -0.00014 0.00124 0.00116 2.10373 A33 2.05038 -0.00001 0.00020 -0.00023 0.00002 2.05040 D1 -3.14144 0.00000 -0.00012 0.00020 0.00008 -3.14136 D2 -1.01028 -0.00000 -0.00005 0.00007 0.00002 -1.01026 D3 1.01059 0.00000 -0.00003 0.00007 0.00004 1.01063 D4 -1.04470 -0.00000 -0.00010 0.00016 0.00006 -1.04464 D5 1.08646 -0.00000 -0.00004 0.00004 -0.00000 1.08646 D6 3.10734 0.00000 -0.00002 0.00004 0.00002 3.10735 D7 1.04491 0.00000 -0.00010 0.00018 0.00008 1.04500 D8 -3.10711 -0.00000 -0.00003 0.00006 0.00002 -3.10709 D9 -1.08624 0.00000 -0.00001 0.00006 0.00004 -1.08620 D10 3.14132 0.00001 0.00007 -0.00002 0.00005 3.14137 D11 -1.00733 -0.00000 -0.00011 0.00014 0.00003 -1.00729 D12 1.00762 -0.00001 -0.00027 0.00033 0.00006 1.00768 D13 1.00777 0.00001 0.00003 0.00003 0.00006 1.00783 D14 -3.14088 -0.00000 -0.00015 0.00019 0.00005 -3.14083 D15 -1.12593 -0.00001 -0.00031 0.00038 0.00007 -1.12586 D16 -1.00831 0.00001 0.00004 0.00003 0.00007 -1.00824 D17 1.12623 -0.00000 -0.00014 0.00019 0.00005 1.12628 D18 3.14117 -0.00001 -0.00030 0.00038 0.00008 3.14125 D19 -3.14138 -0.00005 -0.00113 0.00089 -0.00023 3.14157 D20 -1.01078 0.00002 -0.00046 0.00032 -0.00013 -1.01091 D21 1.01367 0.00001 -0.00042 0.00026 -0.00017 1.01350 D22 1.00826 -0.00005 -0.00105 0.00084 -0.00021 1.00805 D23 3.13886 0.00002 -0.00038 0.00027 -0.00011 3.13875 D24 -1.11988 0.00001 -0.00035 0.00021 -0.00014 -1.12002 D25 -1.00898 -0.00004 -0.00100 0.00082 -0.00018 -1.00917 D26 1.12162 0.00003 -0.00032 0.00025 -0.00008 1.12154 D27 -3.13712 0.00001 -0.00029 0.00018 -0.00011 -3.13724 D28 -3.10924 -0.00004 0.00031 -0.00217 -0.00186 -3.11110 D29 -0.97129 0.00003 0.00126 -0.00179 -0.00054 -0.97183 D30 1.01835 0.00002 0.00057 -0.00182 -0.00124 1.01711 D31 1.03704 -0.00004 -0.00002 -0.00183 -0.00185 1.03519 D32 -3.10820 0.00004 0.00093 -0.00145 -0.00052 -3.10872 D33 -1.11855 0.00002 0.00025 -0.00148 -0.00123 -1.11978 D34 -0.97731 -0.00005 -0.00005 -0.00197 -0.00203 -0.97934 D35 1.16063 0.00002 0.00090 -0.00160 -0.00070 1.15993 D36 -3.13290 0.00001 0.00022 -0.00162 -0.00141 -3.13431 D37 -2.65041 -0.00003 0.00454 -0.04814 -0.04360 -2.69401 D38 0.67159 -0.00009 -0.00304 -0.03599 -0.03904 0.63256 D39 1.51415 -0.00007 0.00394 -0.04977 -0.04583 1.46832 D40 -1.44703 -0.00014 -0.00365 -0.03762 -0.04127 -1.48830 D41 -0.49941 0.00009 0.00555 -0.04946 -0.04392 -0.54333 D42 2.82260 0.00003 -0.00204 -0.03732 -0.03936 2.78324 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.059114 0.001800 NO RMS Displacement 0.010555 0.001200 NO Predicted change in Energy=-1.318752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002402 -0.025722 -0.004457 2 6 0 -0.001809 0.000336 1.527466 3 6 0 1.406080 0.013427 2.136632 4 6 0 1.409409 0.039833 3.669695 5 6 0 2.824013 0.052884 4.277575 6 6 0 2.837396 0.036959 5.769663 7 1 0 3.674318 0.444690 6.328600 8 1 0 2.095051 -0.532885 6.322528 9 1 0 3.376623 -0.822172 3.883638 10 1 0 3.375064 0.929516 3.906576 11 1 0 0.858993 0.921921 4.025169 12 1 0 0.863097 -0.835261 4.051495 13 1 0 1.960894 -0.870009 1.786218 14 1 0 1.956720 0.886933 1.756254 15 1 0 -0.555368 0.883374 1.877146 16 1 0 -0.552077 -0.872431 1.907022 17 1 0 -1.016620 -0.034324 -0.407978 18 1 0 0.515507 0.852999 -0.414475 19 1 0 0.518601 -0.916050 -0.384473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532151 0.000000 3 C 2.560490 1.534081 0.000000 4 C 3.934890 2.565588 1.533294 0.000000 5 C 5.128691 3.943492 2.568215 1.539738 0.000000 6 C 6.432852 5.104769 3.904886 2.539493 1.492233 7 H 7.335658 6.063188 4.785759 3.516177 2.254603 8 H 6.683348 5.260586 4.277250 2.799220 2.248632 9 H 5.209317 4.200222 2.762842 2.158415 1.107378 10 H 5.252001 4.234006 2.801574 2.170587 1.099900 11 H 4.227252 2.798002 2.165926 1.098817 2.163386 12 H 4.224559 2.795892 2.163748 1.100008 2.164510 13 H 2.784786 2.162558 1.100486 2.163200 2.793486 14 H 2.784314 2.161998 1.100411 2.162958 2.793725 15 H 2.162867 1.099300 2.161346 2.790187 4.227528 16 H 2.162895 1.099354 2.161445 2.790460 4.227731 17 H 1.096042 2.185632 3.513801 4.745370 6.059082 18 H 1.097061 2.183068 2.829514 4.259196 5.290059 19 H 1.097067 2.183140 2.829755 4.259522 5.290411 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.086949 1.857357 0.000000 9 H 2.141486 2.769730 2.770253 0.000000 10 H 2.134675 2.488134 3.100625 1.751838 0.000000 11 H 2.782175 3.668733 2.986999 3.065999 2.518876 12 H 2.758754 3.837505 2.601294 2.519159 3.073340 13 H 4.178359 5.029661 4.550797 2.530957 3.119949 14 H 4.195891 4.904292 4.783919 3.076187 2.576315 15 H 5.232491 6.156146 5.365812 4.732383 4.423688 16 H 5.218765 6.256802 5.159386 4.398206 4.761057 17 H 7.281605 8.222886 7.431741 6.191870 6.231473 18 H 6.655874 7.457471 7.057114 5.428256 5.182124 19 H 6.645181 7.541586 6.900426 5.137497 5.475271 11 12 13 14 15 11 H 0.000000 12 H 1.757384 0.000000 13 H 3.072149 2.517508 0.000000 14 H 2.520755 3.070847 1.757203 0.000000 15 H 2.572140 3.113446 3.068256 2.514998 0.000000 16 H 3.114058 2.569604 2.515874 3.067924 1.756062 17 H 4.907659 4.905277 3.791894 3.791222 2.505337 18 H 4.453445 4.787059 3.146578 2.605823 2.529669 19 H 4.789461 4.450059 2.606574 3.146688 3.083221 16 17 18 19 16 H 0.000000 17 H 2.505484 0.000000 18 H 3.083212 1.770536 0.000000 19 H 2.529665 1.770564 1.769306 0.000000 Stoichiometry C6H13(2) 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 -3.150835 -0.222142 0.024129 2 6 0 -1.826634 0.545693 -0.042249 3 6 0 -0.594384 -0.365859 0.021289 4 6 0 0.734582 0.396014 -0.044969 5 6 0 1.969081 -0.521975 0.019084 6 6 0 3.267177 0.213694 -0.003217 7 1 0 4.174165 -0.257762 -0.369546 8 1 0 3.368254 1.170809 0.501928 9 1 0 1.895748 -1.134696 0.938585 10 1 0 1.932813 -1.244508 -0.809415 11 1 0 0.775792 0.987115 -0.970334 12 1 0 0.782588 1.119750 0.782025 13 1 0 -0.629026 -0.958132 0.948155 14 1 0 -0.639008 -1.092509 -0.803874 15 1 0 -1.792004 1.136544 -0.968616 16 1 0 -1.782527 1.271559 0.782223 17 1 0 -4.010357 0.456269 -0.023710 18 1 0 -3.239854 -0.931579 -0.807928 19 1 0 -3.230503 -0.795404 0.956105 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2822307 1.1621665 1.1195464 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2684031873 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= 3.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000414 0.000023 -0.000050 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412716306 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002066 -0.000000378 0.000005382 2 6 0.000001843 0.000008082 -0.000045014 3 6 -0.000046499 0.000022771 0.000047796 4 6 0.000255995 0.000000990 0.000180027 5 6 -0.000733470 0.000033587 0.000237816 6 6 0.000217727 0.000020434 -0.000108423 7 1 -0.000206237 -0.000072185 -0.000052444 8 1 0.000064681 0.000153320 -0.000121748 9 1 0.000253393 -0.000057229 -0.000196603 10 1 0.000213026 -0.000086676 0.000084689 11 1 -0.000057022 -0.000007487 -0.000050144 12 1 0.000045699 -0.000007902 0.000024458 13 1 -0.000001061 -0.000004359 0.000015540 14 1 -0.000010516 0.000005970 -0.000024784 15 1 -0.000000249 -0.000002584 0.000000644 16 1 0.000003424 -0.000004139 0.000002398 17 1 0.000001073 -0.000001658 0.000000022 18 1 -0.000000487 0.000000094 0.000000740 19 1 0.000000746 -0.000000652 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733470 RMS 0.000134368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282799 RMS 0.000072128 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.77D-06 DEPred=-1.32D-06 R= 5.14D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.0093D+00 3.1081D-01 Trust test= 5.14D+00 RLast= 1.04D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00234 0.00313 0.00317 0.00338 Eigenvalues --- 0.00684 0.03389 0.03426 0.03463 0.04112 Eigenvalues --- 0.04757 0.04768 0.04779 0.05435 0.05474 Eigenvalues --- 0.05895 0.08435 0.08472 0.08482 0.10312 Eigenvalues --- 0.12289 0.12328 0.12683 0.14505 0.16000 Eigenvalues --- 0.16000 0.16002 0.16110 0.17003 0.21892 Eigenvalues --- 0.21905 0.22068 0.23020 0.28992 0.29166 Eigenvalues --- 0.29199 0.29410 0.33641 0.33642 0.33761 Eigenvalues --- 0.33762 0.33785 0.33805 0.34010 0.34011 Eigenvalues --- 0.34065 0.34122 0.34331 0.34901 0.35396 Eigenvalues --- 0.49524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.14813041D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.03895 -2.00000 0.96105 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00882246 RMS(Int)= 0.00013489 Iteration 2 RMS(Cart)= 0.00013946 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89535 -0.00001 -0.00006 0.00004 -0.00002 2.89532 R2 2.07122 -0.00000 -0.00001 0.00002 0.00000 2.07122 R3 2.07314 -0.00000 0.00000 -0.00001 -0.00000 2.07314 R4 2.07316 0.00000 0.00001 -0.00001 -0.00000 2.07315 R5 2.89899 0.00001 -0.00000 0.00001 0.00001 2.89901 R6 2.07738 -0.00000 -0.00000 0.00001 0.00001 2.07738 R7 2.07748 0.00000 0.00002 -0.00002 0.00000 2.07748 R8 2.89751 -0.00000 -0.00014 0.00013 -0.00000 2.89750 R9 2.07962 -0.00000 0.00002 -0.00002 0.00000 2.07962 R10 2.07948 0.00001 0.00000 0.00002 0.00002 2.07950 R11 2.90968 -0.00024 -0.00096 -0.00066 -0.00161 2.90807 R12 2.07646 0.00001 0.00007 -0.00000 0.00007 2.07653 R13 2.07871 -0.00001 -0.00004 0.00006 0.00002 2.07873 R14 2.81991 -0.00028 -0.00048 -0.00020 -0.00069 2.81922 R15 2.09264 0.00024 0.00059 0.00009 0.00069 2.09333 R16 2.07851 0.00001 0.00031 0.00030 0.00061 2.07912 R17 2.05198 -0.00021 -0.00032 -0.00006 -0.00037 2.05161 R18 2.05404 -0.00019 -0.00032 -0.00017 -0.00049 2.05355 A1 1.94517 0.00000 -0.00008 0.00010 0.00003 1.94519 A2 1.94051 -0.00000 0.00001 -0.00002 -0.00001 1.94050 A3 1.94060 0.00000 0.00005 -0.00006 -0.00001 1.94059 A4 1.87919 0.00000 0.00000 -0.00000 0.00000 1.87919 A5 1.87923 -0.00000 0.00001 -0.00002 -0.00001 1.87922 A6 1.87602 0.00000 0.00000 -0.00001 -0.00001 1.87601 A7 1.97649 0.00000 -0.00010 0.00009 -0.00001 1.97648 A8 1.91038 -0.00000 0.00005 -0.00003 0.00002 1.91039 A9 1.91036 0.00000 0.00002 -0.00001 0.00001 1.91037 A10 1.90601 0.00000 -0.00003 0.00008 0.00005 1.90606 A11 1.90609 -0.00000 0.00006 -0.00013 -0.00007 1.90602 A12 1.85026 0.00000 0.00001 -0.00001 0.00000 1.85026 A13 1.98141 0.00006 0.00024 0.00008 0.00032 1.98173 A14 1.90646 -0.00001 -0.00009 -0.00002 -0.00011 1.90635 A15 1.90577 -0.00004 -0.00000 -0.00017 -0.00017 1.90560 A16 1.90827 -0.00003 -0.00016 -0.00005 -0.00022 1.90805 A17 1.90801 0.00000 -0.00004 0.00021 0.00016 1.90818 A18 1.84928 0.00001 0.00005 -0.00006 -0.00001 1.84926 A19 1.97891 0.00004 0.00026 0.00024 0.00050 1.97941 A20 1.91367 -0.00006 -0.00018 -0.00027 -0.00046 1.91321 A21 1.90949 0.00002 -0.00029 0.00024 -0.00005 1.90944 A22 1.90253 0.00006 0.00083 -0.00018 0.00065 1.90318 A23 1.90286 -0.00007 -0.00067 0.00002 -0.00066 1.90220 A24 1.85205 0.00001 0.00004 -0.00006 -0.00002 1.85203 A25 1.98549 -0.00012 -0.00003 0.00018 0.00015 1.98564 A26 1.88739 0.00003 0.00080 0.00053 0.00133 1.88872 A27 1.91121 0.00023 0.00130 0.00028 0.00158 1.91279 A28 1.92069 0.00011 0.00071 0.00013 0.00084 1.92153 A29 1.91908 -0.00011 -0.00081 -0.00035 -0.00116 1.91792 A30 1.83361 -0.00014 -0.00210 -0.00085 -0.00295 1.83066 A31 2.11484 0.00012 0.00023 -0.00042 -0.00016 2.11467 A32 2.10373 -0.00009 0.00044 0.00037 0.00084 2.10457 A33 2.05040 -0.00002 0.00020 0.00003 0.00025 2.05065 D1 -3.14136 -0.00000 0.00001 -0.00018 -0.00017 -3.14153 D2 -1.01026 -0.00000 -0.00006 -0.00004 -0.00010 -1.01036 D3 1.01063 0.00000 -0.00002 -0.00007 -0.00009 1.01054 D4 -1.04464 -0.00000 -0.00003 -0.00013 -0.00016 -1.04480 D5 1.08646 0.00000 -0.00010 0.00001 -0.00009 1.08638 D6 3.10735 0.00000 -0.00006 -0.00002 -0.00007 3.10728 D7 1.04500 -0.00000 0.00001 -0.00019 -0.00018 1.04482 D8 -3.10709 -0.00000 -0.00006 -0.00005 -0.00011 -3.10719 D9 -1.08620 0.00000 -0.00001 -0.00008 -0.00009 -1.08629 D10 3.14137 0.00001 -0.00013 0.00008 -0.00005 3.14132 D11 -1.00729 0.00000 -0.00025 0.00006 -0.00019 -1.00748 D12 1.00768 -0.00001 -0.00024 -0.00012 -0.00036 1.00732 D13 1.00783 0.00001 -0.00010 -0.00000 -0.00010 1.00773 D14 -3.14083 -0.00000 -0.00022 -0.00003 -0.00024 -3.14108 D15 -1.12586 -0.00001 -0.00021 -0.00020 -0.00041 -1.12627 D16 -1.00824 0.00001 -0.00013 0.00003 -0.00010 -1.00834 D17 1.12628 0.00000 -0.00024 0.00001 -0.00024 1.12605 D18 3.14125 -0.00001 -0.00024 -0.00017 -0.00040 3.14085 D19 3.14157 -0.00004 -0.00157 0.00022 -0.00135 3.14023 D20 -1.01091 0.00002 -0.00045 -0.00004 -0.00050 -1.01141 D21 1.01350 0.00001 -0.00067 -0.00014 -0.00081 1.01270 D22 1.00805 -0.00004 -0.00150 0.00023 -0.00126 1.00679 D23 3.13875 0.00002 -0.00038 -0.00004 -0.00042 3.13834 D24 -1.12002 0.00001 -0.00060 -0.00013 -0.00072 -1.12074 D25 -1.00917 -0.00004 -0.00144 0.00022 -0.00122 -1.01039 D26 1.12154 0.00002 -0.00032 -0.00005 -0.00037 1.12117 D27 -3.13724 0.00001 -0.00054 -0.00014 -0.00068 -3.13792 D28 -3.11110 -0.00004 -0.00007 -0.00162 -0.00169 -3.11279 D29 -0.97183 0.00003 0.00140 -0.00094 0.00046 -0.97137 D30 1.01711 0.00001 0.00002 -0.00151 -0.00149 1.01562 D31 1.03519 -0.00004 -0.00062 -0.00130 -0.00192 1.03327 D32 -3.10872 0.00004 0.00085 -0.00062 0.00023 -3.10849 D33 -1.11978 0.00001 -0.00053 -0.00119 -0.00172 -1.12150 D34 -0.97934 -0.00004 -0.00075 -0.00114 -0.00190 -0.98123 D35 1.15993 0.00004 0.00072 -0.00046 0.00026 1.16019 D36 -3.13431 0.00001 -0.00067 -0.00103 -0.00170 -3.13601 D37 -2.69401 -0.00002 -0.01378 -0.01652 -0.03030 -2.72431 D38 0.63256 -0.00008 -0.01997 -0.01645 -0.03642 0.59614 D39 1.46832 -0.00005 -0.01532 -0.01743 -0.03276 1.43556 D40 -1.48830 -0.00012 -0.02152 -0.01736 -0.03887 -1.52717 D41 -0.54333 0.00012 -0.01272 -0.01628 -0.02900 -0.57233 D42 2.78324 0.00005 -0.01891 -0.01621 -0.03512 2.74812 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.053077 0.001800 NO RMS Displacement 0.008823 0.001200 NO Predicted change in Energy=-1.386092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002173 -0.025615 -0.004142 2 6 0 -0.001770 -0.001690 1.527804 3 6 0 1.406223 0.014494 2.136673 4 6 0 1.410322 0.038859 3.669767 5 6 0 2.824137 0.053118 4.277292 6 6 0 2.837775 0.037539 5.769017 7 1 0 3.686572 0.420622 6.327097 8 1 0 2.076468 -0.504798 6.323256 9 1 0 3.379511 -0.820240 3.882455 10 1 0 3.375992 0.929980 3.907083 11 1 0 0.857984 0.919381 4.026251 12 1 0 0.865920 -0.837841 4.050642 13 1 0 1.963262 -0.867041 1.785001 14 1 0 1.954315 0.889918 1.756990 15 1 0 -0.557778 0.879270 1.878848 16 1 0 -0.549436 -0.876563 1.906278 17 1 0 -1.016899 -0.036685 -0.407477 18 1 0 0.512588 0.855186 -0.413049 19 1 0 0.520932 -0.913880 -0.385494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532138 0.000000 3 C 2.560479 1.534088 0.000000 4 C 3.935053 2.565862 1.533293 0.000000 5 C 5.128387 3.943150 2.567922 1.538884 0.000000 6 C 6.432262 5.104159 3.904330 2.538597 1.491869 7 H 7.338836 6.067572 4.787963 3.519725 2.254009 8 H 6.675948 5.250576 4.271577 2.789323 2.248610 9 H 5.209940 4.200888 2.763766 2.158934 1.107742 10 H 5.252951 4.235357 2.802223 2.171238 1.100221 11 H 4.227233 2.798175 2.165615 1.098852 2.163143 12 H 4.224576 2.795844 2.163719 1.100019 2.163283 13 H 2.784762 2.162482 1.100486 2.163039 2.792725 14 H 2.783998 2.161888 1.100423 2.163087 2.794413 15 H 2.162872 1.099303 2.161391 2.790537 4.227577 16 H 2.162889 1.099356 2.161404 2.790796 4.226939 17 H 1.096043 2.185641 3.513807 4.745632 6.058769 18 H 1.097060 2.183051 2.829564 4.259308 5.290168 19 H 1.097066 2.183120 2.829654 4.259561 5.289745 6 7 8 9 10 6 C 0.000000 7 H 1.085663 0.000000 8 H 1.086692 1.857109 0.000000 9 H 2.142051 2.758678 2.784769 0.000000 10 H 2.133759 2.492464 3.096004 1.750398 0.000000 11 H 2.781088 3.680158 2.964662 3.066767 2.520848 12 H 2.758136 3.836933 2.596366 2.519273 3.073477 13 H 4.177969 5.025785 4.554097 2.531258 3.119026 14 H 4.195642 4.909871 4.776080 3.077893 2.577919 15 H 5.231798 6.165370 5.348613 4.733394 4.426155 16 H 5.218193 6.258602 5.152017 4.398304 4.761912 17 H 7.281010 8.227166 7.422319 6.192406 6.232765 18 H 6.655298 7.462747 7.047914 5.429333 5.183456 19 H 6.644619 7.540627 6.898867 5.137667 5.475162 11 12 13 14 15 11 H 0.000000 12 H 1.757409 0.000000 13 H 3.071830 2.517567 0.000000 14 H 2.520387 3.070927 1.757205 0.000000 15 H 2.572417 3.113209 3.068232 2.515070 0.000000 16 H 3.114567 2.569636 2.515641 3.067819 1.756067 17 H 4.907870 4.905271 3.791808 3.790993 2.505404 18 H 4.453179 4.787037 3.146735 2.605543 2.529636 19 H 4.789357 4.450179 2.606445 3.146190 3.083220 16 17 18 19 16 H 0.000000 17 H 2.505470 0.000000 18 H 3.083201 1.770535 0.000000 19 H 2.529684 1.770559 1.769300 0.000000 Stoichiometry C6H13(2) 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 -3.150694 -0.222258 0.023285 2 6 0 -1.826490 0.545806 -0.040031 3 6 0 -0.594257 -0.366041 0.019688 4 6 0 0.734971 0.395626 -0.043574 5 6 0 1.968937 -0.521786 0.018479 6 6 0 3.266722 0.213711 -0.003259 7 1 0 4.178786 -0.266201 -0.344561 8 1 0 3.359547 1.185503 0.474132 9 1 0 1.896224 -1.138377 0.935878 10 1 0 1.933987 -1.243825 -0.810933 11 1 0 0.776084 0.989916 -0.966940 12 1 0 0.782887 1.116556 0.785886 13 1 0 -0.628861 -0.961912 0.944247 14 1 0 -0.639306 -1.089472 -0.808291 15 1 0 -1.791919 1.140513 -0.963934 16 1 0 -1.782268 1.268227 0.787456 17 1 0 -4.010221 0.456354 -0.021537 18 1 0 -3.239848 -0.928158 -0.811757 19 1 0 -3.230225 -0.799470 0.952830 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2874762 1.1625021 1.1196174 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2895610062 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= 3.29D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000667 0.000022 -0.000043 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 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. Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412720358 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002394 0.000000436 0.000003735 2 6 -0.000004235 -0.000003541 -0.000007269 3 6 -0.000016207 -0.000000451 0.000013348 4 6 0.000086729 0.000016641 0.000042066 5 6 -0.000222964 0.000008578 0.000085664 6 6 0.000070415 0.000009614 -0.000039734 7 1 -0.000064134 -0.000015825 -0.000010071 8 1 0.000016879 0.000032516 -0.000031140 9 1 0.000075179 -0.000020017 -0.000061075 10 1 0.000067363 -0.000022614 0.000011907 11 1 -0.000024640 0.000000747 -0.000012324 12 1 0.000012358 -0.000000344 -0.000000282 13 1 0.000000909 -0.000002539 0.000000052 14 1 -0.000000257 0.000001322 0.000002341 15 1 0.000000788 -0.000000970 0.000000289 16 1 -0.000002783 -0.000002569 0.000000248 17 1 0.000001553 -0.000000563 0.000003365 18 1 -0.000000096 0.000000937 -0.000000550 19 1 0.000000749 -0.000001358 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222964 RMS 0.000041163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080832 RMS 0.000020846 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.05D-06 DEPred=-1.39D-06 R= 2.92D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.0093D+00 2.5013D-01 Trust test= 2.92D+00 RLast= 8.34D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00233 0.00313 0.00317 0.00338 Eigenvalues --- 0.00602 0.03388 0.03425 0.03426 0.04111 Eigenvalues --- 0.04756 0.04767 0.04779 0.05434 0.05474 Eigenvalues --- 0.05492 0.08435 0.08474 0.08487 0.09970 Eigenvalues --- 0.12288 0.12333 0.12480 0.13676 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16177 0.21886 Eigenvalues --- 0.21899 0.22039 0.22191 0.27739 0.29041 Eigenvalues --- 0.29200 0.29232 0.33583 0.33641 0.33642 Eigenvalues --- 0.33762 0.33762 0.33792 0.33850 0.34010 Eigenvalues --- 0.34011 0.34088 0.34122 0.34932 0.35307 Eigenvalues --- 0.37737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.79164069D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.96004 0.43888 -0.86930 0.47038 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085248 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89532 -0.00001 -0.00003 0.00000 -0.00002 2.89530 R2 2.07122 -0.00000 -0.00001 -0.00000 -0.00001 2.07121 R3 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 R4 2.07315 0.00000 0.00000 -0.00000 0.00000 2.07316 R5 2.89901 0.00000 -0.00000 0.00000 0.00000 2.89901 R6 2.07738 -0.00000 -0.00000 0.00000 0.00000 2.07738 R7 2.07748 0.00000 0.00001 -0.00000 0.00001 2.07749 R8 2.89750 -0.00001 -0.00005 0.00002 -0.00003 2.89747 R9 2.07962 0.00000 0.00001 0.00000 0.00001 2.07963 R10 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 R11 2.90807 -0.00007 -0.00031 -0.00008 -0.00039 2.90768 R12 2.07653 0.00001 0.00002 0.00001 0.00003 2.07656 R13 2.07873 -0.00001 -0.00002 0.00001 -0.00000 2.07873 R14 2.81922 -0.00008 -0.00021 -0.00006 -0.00027 2.81895 R15 2.09333 0.00008 0.00026 0.00001 0.00027 2.09359 R16 2.07912 0.00001 0.00007 0.00005 0.00012 2.07923 R17 2.05161 -0.00006 -0.00016 -0.00003 -0.00019 2.05142 R18 2.05355 -0.00004 -0.00012 -0.00001 -0.00014 2.05341 A1 1.94519 -0.00000 -0.00003 0.00001 -0.00002 1.94517 A2 1.94050 0.00000 0.00001 0.00000 0.00001 1.94051 A3 1.94059 0.00000 0.00002 -0.00002 0.00000 1.94060 A4 1.87919 0.00000 0.00000 0.00000 0.00000 1.87920 A5 1.87922 0.00000 0.00001 -0.00000 0.00000 1.87922 A6 1.87601 -0.00000 0.00000 0.00000 0.00000 1.87602 A7 1.97648 -0.00001 -0.00005 0.00001 -0.00004 1.97644 A8 1.91039 0.00000 0.00002 -0.00002 -0.00000 1.91039 A9 1.91037 0.00000 0.00001 0.00000 0.00001 1.91038 A10 1.90606 0.00000 -0.00001 0.00002 0.00001 1.90606 A11 1.90602 0.00000 0.00003 -0.00001 0.00002 1.90604 A12 1.85026 -0.00000 0.00000 -0.00000 0.00000 1.85026 A13 1.98173 0.00001 0.00010 -0.00003 0.00007 1.98179 A14 1.90635 -0.00000 -0.00004 0.00001 -0.00003 1.90632 A15 1.90560 -0.00000 0.00000 -0.00001 -0.00000 1.90560 A16 1.90805 -0.00000 -0.00007 0.00004 -0.00003 1.90802 A17 1.90818 -0.00000 -0.00002 0.00000 -0.00002 1.90816 A18 1.84926 0.00000 0.00002 -0.00002 0.00000 1.84927 A19 1.97941 0.00002 0.00009 0.00007 0.00016 1.97957 A20 1.91321 -0.00002 -0.00006 -0.00003 -0.00009 1.91312 A21 1.90944 -0.00000 -0.00012 0.00001 -0.00011 1.90934 A22 1.90318 0.00002 0.00037 -0.00004 0.00033 1.90352 A23 1.90220 -0.00002 -0.00030 0.00003 -0.00027 1.90194 A24 1.85203 0.00000 0.00001 -0.00005 -0.00004 1.85199 A25 1.98564 -0.00004 -0.00005 0.00002 -0.00003 1.98561 A26 1.88872 0.00001 0.00017 -0.00002 0.00015 1.88886 A27 1.91279 0.00006 0.00058 0.00000 0.00058 1.91337 A28 1.92153 0.00003 0.00031 0.00000 0.00032 1.92184 A29 1.91792 -0.00002 -0.00028 0.00005 -0.00023 1.91769 A30 1.83066 -0.00004 -0.00077 -0.00007 -0.00084 1.82982 A31 2.11467 0.00004 0.00033 0.00008 0.00041 2.11508 A32 2.10457 -0.00003 0.00006 -0.00006 0.00000 2.10457 A33 2.05065 -0.00001 0.00008 -0.00002 0.00007 2.05072 D1 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D2 -1.01036 -0.00000 -0.00003 -0.00002 -0.00005 -1.01041 D3 1.01054 -0.00000 -0.00001 -0.00003 -0.00004 1.01051 D4 -1.04480 0.00000 -0.00001 -0.00002 -0.00003 -1.04483 D5 1.08638 -0.00000 -0.00005 -0.00001 -0.00005 1.08632 D6 3.10728 -0.00000 -0.00003 -0.00002 -0.00004 3.10724 D7 1.04482 0.00000 0.00000 -0.00003 -0.00002 1.04480 D8 -3.10719 -0.00000 -0.00003 -0.00001 -0.00004 -3.10723 D9 -1.08629 0.00000 -0.00001 -0.00002 -0.00003 -1.08632 D10 3.14132 -0.00000 -0.00007 -0.00007 -0.00014 3.14118 D11 -1.00748 -0.00000 -0.00012 -0.00003 -0.00014 -1.00763 D12 1.00732 -0.00000 -0.00011 -0.00005 -0.00016 1.00716 D13 1.00773 0.00000 -0.00005 -0.00006 -0.00011 1.00761 D14 -3.14108 0.00000 -0.00010 -0.00002 -0.00012 -3.14120 D15 -1.12627 0.00000 -0.00009 -0.00004 -0.00013 -1.12641 D16 -1.00834 -0.00000 -0.00007 -0.00006 -0.00013 -1.00847 D17 1.12605 -0.00000 -0.00012 -0.00002 -0.00014 1.12591 D18 3.14085 -0.00000 -0.00011 -0.00004 -0.00015 3.14070 D19 3.14023 -0.00001 -0.00069 0.00006 -0.00063 3.13959 D20 -1.01141 0.00001 -0.00019 0.00003 -0.00016 -1.01156 D21 1.01270 -0.00000 -0.00028 -0.00004 -0.00032 1.01238 D22 1.00679 -0.00001 -0.00066 0.00004 -0.00062 1.00616 D23 3.13834 0.00001 -0.00016 0.00001 -0.00015 3.13819 D24 -1.12074 0.00000 -0.00025 -0.00006 -0.00031 -1.12105 D25 -1.01039 -0.00001 -0.00064 0.00003 -0.00060 -1.01099 D26 1.12117 0.00001 -0.00013 0.00001 -0.00013 1.12104 D27 -3.13792 0.00000 -0.00022 -0.00007 -0.00029 -3.13821 D28 -3.11279 -0.00001 0.00024 0.00003 0.00026 -3.11253 D29 -0.97137 0.00001 0.00073 0.00003 0.00076 -0.97061 D30 1.01562 0.00000 0.00020 -0.00006 0.00014 1.01576 D31 1.03327 -0.00001 -0.00002 0.00005 0.00003 1.03330 D32 -3.10849 0.00001 0.00047 0.00005 0.00052 -3.10797 D33 -1.12150 0.00000 -0.00006 -0.00004 -0.00010 -1.12160 D34 -0.98123 -0.00001 -0.00007 0.00011 0.00004 -0.98119 D35 1.16019 0.00001 0.00042 0.00012 0.00053 1.16073 D36 -3.13601 -0.00000 -0.00010 0.00002 -0.00008 -3.13609 D37 -2.72431 -0.00000 -0.00076 -0.00004 -0.00080 -2.72511 D38 0.59614 -0.00002 -0.00404 -0.00001 -0.00405 0.59209 D39 1.43556 -0.00001 -0.00117 -0.00003 -0.00120 1.43436 D40 -1.52717 -0.00003 -0.00445 0.00000 -0.00445 -1.53163 D41 -0.57233 0.00004 -0.00025 0.00002 -0.00023 -0.57256 D42 2.74812 0.00002 -0.00354 0.00006 -0.00348 2.74463 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004827 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-1.644530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002084 -0.025662 -0.003990 2 6 0 -0.001768 -0.001955 1.527948 3 6 0 1.406283 0.014725 2.136670 4 6 0 1.410634 0.039066 3.669745 5 6 0 2.824264 0.052932 4.277190 6 6 0 2.837855 0.036967 5.768767 7 1 0 3.686727 0.418956 6.327291 8 1 0 2.074329 -0.502244 6.322863 9 1 0 3.379861 -0.820197 3.881766 10 1 0 3.376846 0.929603 3.907431 11 1 0 0.858153 0.919508 4.026246 12 1 0 0.866311 -0.837694 4.050586 13 1 0 1.963578 -0.866621 1.784913 14 1 0 1.954026 0.890343 1.756926 15 1 0 -0.558102 0.878736 1.879152 16 1 0 -0.549057 -0.877101 1.906349 17 1 0 -1.017014 -0.037124 -0.407238 18 1 0 0.512078 0.855424 -0.412814 19 1 0 0.521205 -0.913647 -0.385506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532127 0.000000 3 C 2.560436 1.534089 0.000000 4 C 3.935039 2.565903 1.533275 0.000000 5 C 5.128291 3.943070 2.567870 1.538678 0.000000 6 C 6.431970 5.103873 3.904104 2.538279 1.491725 7 H 7.338896 6.067607 4.788019 3.519583 2.254047 8 H 6.674609 5.248969 4.270569 2.787928 2.248422 9 H 5.209583 4.200642 2.763596 2.158967 1.107882 10 H 5.253642 4.236127 2.802805 2.171529 1.100282 11 H 4.227175 2.798223 2.165544 1.098867 2.163219 12 H 4.224438 2.795661 2.163623 1.100017 2.162902 13 H 2.784752 2.162467 1.100491 2.163009 2.792454 14 H 2.783876 2.161887 1.100424 2.163059 2.794692 15 H 2.162861 1.099304 2.161398 2.790554 4.227639 16 H 2.162892 1.099361 2.161425 2.790935 4.226718 17 H 1.096039 2.185613 3.513762 4.745637 6.058662 18 H 1.097061 2.183047 2.829531 4.259240 5.290211 19 H 1.097068 2.183114 2.829595 4.259555 5.289526 6 7 8 9 10 6 C 0.000000 7 H 1.085563 0.000000 8 H 1.086620 1.857002 0.000000 9 H 2.142259 2.758670 2.786479 0.000000 10 H 2.133514 2.492490 3.095327 1.749991 0.000000 11 H 2.781093 3.680514 2.962248 3.066995 2.521514 12 H 2.757565 3.836314 2.595203 2.519274 3.073536 13 H 4.177550 5.025450 4.553902 2.530771 3.119107 14 H 4.195745 4.910468 4.775097 3.077970 2.578882 15 H 5.231654 6.165704 5.346341 4.733327 4.427225 16 H 5.217756 6.258303 5.150560 4.397944 4.762481 17 H 7.280697 8.227215 7.420714 6.192032 6.233533 18 H 6.655152 7.463103 7.046505 5.429116 5.184294 19 H 6.644216 7.540424 6.898091 5.137144 5.475542 11 12 13 14 15 11 H 0.000000 12 H 1.757390 0.000000 13 H 3.071774 2.517560 0.000000 14 H 2.520239 3.070849 1.757212 0.000000 15 H 2.572441 3.112910 3.068227 2.515126 0.000000 16 H 3.114806 2.569547 2.515590 3.067835 1.756071 17 H 4.907869 4.905101 3.791770 3.790894 2.505390 18 H 4.452991 4.786864 3.146791 2.605418 2.529612 19 H 4.789316 4.450144 2.606409 3.146008 3.083215 16 17 18 19 16 H 0.000000 17 H 2.505440 0.000000 18 H 3.083208 1.770536 0.000000 19 H 2.529703 1.770560 1.769305 0.000000 Stoichiometry C6H13(2) 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 -3.150614 -0.222201 0.023290 2 6 0 -1.826409 0.545865 -0.039691 3 6 0 -0.594228 -0.366097 0.019340 4 6 0 0.735076 0.395414 -0.043772 5 6 0 1.968916 -0.521807 0.018461 6 6 0 3.266513 0.213742 -0.002785 7 1 0 4.178999 -0.265832 -0.343115 8 1 0 3.358104 1.187078 0.471527 9 1 0 1.895859 -1.139075 0.935547 10 1 0 1.934729 -1.244083 -0.810858 11 1 0 0.776082 0.990017 -0.966958 12 1 0 0.782989 1.116111 0.785889 13 1 0 -0.628727 -0.962419 0.943618 14 1 0 -0.639492 -1.089117 -0.808987 15 1 0 -1.791915 1.141127 -0.963240 16 1 0 -1.782076 1.267790 0.788230 17 1 0 -4.010114 0.456474 -0.020996 18 1 0 -3.239894 -0.927563 -0.812196 19 1 0 -3.230056 -0.800005 0.952478 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2874249 1.1626056 1.1196904 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2964199076 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= 3.29D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000108 0.000004 -0.000006 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412720569 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000030 -0.000000430 -0.000000568 2 6 -0.000000406 -0.000000344 0.000001628 3 6 -0.000001314 -0.000000603 0.000000830 4 6 0.000009794 -0.000000807 -0.000000127 5 6 -0.000014461 0.000003070 0.000011961 6 6 0.000003261 0.000009373 -0.000007092 7 1 -0.000000642 -0.000003552 0.000001995 8 1 -0.000000819 -0.000001632 -0.000000660 9 1 0.000005702 -0.000002747 -0.000005681 10 1 0.000002616 -0.000000146 -0.000001910 11 1 -0.000001938 0.000000278 -0.000000405 12 1 -0.000001992 -0.000000696 -0.000000076 13 1 0.000000018 0.000000422 -0.000000531 14 1 0.000000247 0.000000195 0.000000135 15 1 -0.000000108 -0.000000505 0.000000268 16 1 0.000000234 -0.000000548 -0.000000068 17 1 0.000000060 -0.000000704 0.000000306 18 1 -0.000000444 -0.000000229 0.000000253 19 1 0.000000223 -0.000000394 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014461 RMS 0.000003573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007320 RMS 0.000001577 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.11D-07 DEPred=-1.64D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 7.44D-03 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00234 0.00312 0.00316 0.00338 Eigenvalues --- 0.00607 0.03391 0.03407 0.03429 0.04128 Eigenvalues --- 0.04697 0.04765 0.04779 0.05073 0.05435 Eigenvalues --- 0.05475 0.08435 0.08467 0.08492 0.09800 Eigenvalues --- 0.12154 0.12295 0.12347 0.13241 0.15545 Eigenvalues --- 0.16000 0.16002 0.16003 0.16154 0.21470 Eigenvalues --- 0.21905 0.21945 0.22211 0.26602 0.29040 Eigenvalues --- 0.29214 0.29242 0.32807 0.33641 0.33643 Eigenvalues --- 0.33762 0.33763 0.33802 0.33832 0.34010 Eigenvalues --- 0.34011 0.34118 0.34127 0.34996 0.35237 Eigenvalues --- 0.37165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.14424543D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.79124 0.27227 -0.06352 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041926 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89530 0.00000 0.00000 -0.00000 -0.00000 2.89530 R2 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 R3 2.07314 -0.00000 -0.00000 0.00000 -0.00000 2.07314 R4 2.07316 0.00000 -0.00000 0.00000 0.00000 2.07316 R5 2.89901 -0.00000 0.00000 -0.00000 -0.00000 2.89901 R6 2.07738 -0.00000 0.00000 -0.00000 0.00000 2.07738 R7 2.07749 -0.00000 -0.00000 0.00000 0.00000 2.07749 R8 2.89747 -0.00000 0.00001 -0.00002 -0.00001 2.89746 R9 2.07963 -0.00000 -0.00000 0.00000 0.00000 2.07963 R10 2.07950 0.00000 0.00000 -0.00000 0.00000 2.07950 R11 2.90768 -0.00000 -0.00002 -0.00004 -0.00006 2.90762 R12 2.07656 0.00000 -0.00000 0.00001 0.00001 2.07656 R13 2.07873 0.00000 0.00000 0.00000 0.00000 2.07873 R14 2.81895 -0.00001 0.00001 -0.00004 -0.00002 2.81893 R15 2.09359 0.00001 -0.00001 0.00004 0.00003 2.09362 R16 2.07923 0.00000 0.00001 0.00001 0.00003 2.07926 R17 2.05142 -0.00000 0.00002 -0.00001 0.00000 2.05142 R18 2.05341 0.00000 -0.00000 0.00000 -0.00000 2.05341 A1 1.94517 -0.00000 0.00001 -0.00001 -0.00000 1.94517 A2 1.94051 -0.00000 -0.00000 0.00000 -0.00000 1.94051 A3 1.94060 0.00000 -0.00000 0.00000 0.00000 1.94060 A4 1.87920 0.00000 -0.00000 0.00000 0.00000 1.87920 A5 1.87922 -0.00000 -0.00000 0.00000 0.00000 1.87922 A6 1.87602 0.00000 -0.00000 0.00000 0.00000 1.87602 A7 1.97644 -0.00000 0.00001 -0.00001 -0.00000 1.97644 A8 1.91039 0.00000 0.00000 0.00000 0.00000 1.91040 A9 1.91038 -0.00000 -0.00000 0.00000 -0.00000 1.91038 A10 1.90606 -0.00000 0.00000 -0.00000 -0.00000 1.90606 A11 1.90604 0.00000 -0.00001 0.00001 0.00000 1.90605 A12 1.85026 0.00000 -0.00000 0.00000 0.00000 1.85026 A13 1.98179 -0.00000 0.00001 -0.00002 -0.00001 1.98178 A14 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A15 1.90560 0.00000 -0.00001 0.00002 0.00001 1.90561 A16 1.90802 0.00000 -0.00001 0.00002 0.00001 1.90803 A17 1.90816 0.00000 0.00001 -0.00002 -0.00000 1.90815 A18 1.84927 -0.00000 -0.00000 0.00000 -0.00000 1.84927 A19 1.97957 0.00000 -0.00000 0.00003 0.00003 1.97960 A20 1.91312 -0.00000 -0.00001 -0.00001 -0.00002 1.91310 A21 1.90934 -0.00000 0.00002 -0.00004 -0.00002 1.90932 A22 1.90352 -0.00000 -0.00003 0.00005 0.00002 1.90353 A23 1.90194 0.00000 0.00001 -0.00001 0.00000 1.90194 A24 1.85199 -0.00000 0.00001 -0.00002 -0.00001 1.85198 A25 1.98561 -0.00000 0.00002 -0.00000 0.00001 1.98562 A26 1.88886 -0.00000 0.00005 -0.00000 0.00005 1.88892 A27 1.91337 0.00000 -0.00002 0.00004 0.00002 1.91339 A28 1.92184 0.00000 -0.00001 0.00002 0.00001 1.92185 A29 1.91769 0.00000 -0.00003 0.00002 -0.00001 1.91768 A30 1.82982 -0.00000 -0.00001 -0.00009 -0.00010 1.82972 A31 2.11508 0.00001 -0.00010 0.00005 -0.00005 2.11504 A32 2.10457 -0.00000 0.00005 -0.00006 -0.00000 2.10456 A33 2.05072 -0.00000 0.00000 -0.00002 -0.00002 2.05070 D1 -3.14156 0.00000 -0.00001 -0.00000 -0.00001 -3.14157 D2 -1.01041 -0.00000 0.00000 -0.00001 -0.00001 -1.01042 D3 1.01051 0.00000 0.00000 -0.00001 -0.00001 1.01050 D4 -1.04483 -0.00000 -0.00000 -0.00001 -0.00001 -1.04484 D5 1.08632 -0.00000 0.00001 -0.00002 -0.00001 1.08631 D6 3.10724 -0.00000 0.00000 -0.00002 -0.00001 3.10723 D7 1.04480 -0.00000 -0.00001 -0.00000 -0.00001 1.04479 D8 -3.10723 -0.00000 0.00000 -0.00001 -0.00001 -3.10724 D9 -1.08632 0.00000 0.00000 -0.00001 -0.00001 -1.08633 D10 3.14118 -0.00000 0.00003 -0.00004 -0.00001 3.14117 D11 -1.00763 0.00000 0.00002 -0.00003 -0.00001 -1.00764 D12 1.00716 0.00000 0.00001 -0.00002 -0.00001 1.00715 D13 1.00761 -0.00000 0.00002 -0.00003 -0.00001 1.00760 D14 -3.14120 -0.00000 0.00001 -0.00002 -0.00001 -3.14121 D15 -1.12641 0.00000 0.00000 -0.00001 -0.00001 -1.12642 D16 -1.00847 -0.00000 0.00002 -0.00004 -0.00001 -1.00848 D17 1.12591 -0.00000 0.00001 -0.00003 -0.00001 1.12590 D18 3.14070 0.00000 0.00001 -0.00002 -0.00001 3.14069 D19 3.13959 -0.00000 0.00005 -0.00008 -0.00003 3.13956 D20 -1.01156 0.00000 0.00000 -0.00000 -0.00000 -1.01157 D21 1.01238 -0.00000 0.00002 -0.00005 -0.00004 1.01234 D22 1.00616 0.00000 0.00005 -0.00008 -0.00003 1.00614 D23 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D24 -1.12105 -0.00000 0.00002 -0.00005 -0.00004 -1.12109 D25 -1.01099 -0.00000 0.00005 -0.00008 -0.00003 -1.01102 D26 1.12104 0.00000 0.00000 -0.00000 0.00000 1.12104 D27 -3.13821 -0.00000 0.00002 -0.00006 -0.00004 -3.13825 D28 -3.11253 0.00000 -0.00016 0.00017 0.00001 -3.11252 D29 -0.97061 0.00000 -0.00013 0.00020 0.00007 -0.97054 D30 1.01576 -0.00000 -0.00012 0.00012 -0.00001 1.01575 D31 1.03330 0.00000 -0.00013 0.00012 -0.00000 1.03329 D32 -3.10797 0.00000 -0.00009 0.00015 0.00006 -3.10791 D33 -1.12160 -0.00000 -0.00009 0.00007 -0.00002 -1.12162 D34 -0.98119 0.00000 -0.00013 0.00013 0.00000 -0.98119 D35 1.16073 0.00000 -0.00010 0.00016 0.00006 1.16079 D36 -3.13609 -0.00000 -0.00009 0.00008 -0.00001 -3.13610 D37 -2.72511 -0.00000 -0.00176 -0.00013 -0.00188 -2.72699 D38 0.59209 -0.00000 -0.00147 0.00008 -0.00139 0.59070 D39 1.43436 -0.00000 -0.00183 -0.00014 -0.00197 1.43239 D40 -1.53163 0.00000 -0.00154 0.00006 -0.00148 -1.53311 D41 -0.57256 -0.00000 -0.00179 -0.00006 -0.00185 -0.57442 D42 2.74463 0.00000 -0.00150 0.00014 -0.00136 2.74327 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002699 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-5.669215D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002078 -0.025704 -0.003977 2 6 0 -0.001758 -0.002043 1.527962 3 6 0 1.406299 0.014777 2.136664 4 6 0 1.410655 0.039094 3.669734 5 6 0 2.824238 0.053058 4.277202 6 6 0 2.837814 0.037061 5.768768 7 1 0 3.687404 0.417528 6.327240 8 1 0 2.073581 -0.501153 6.322857 9 1 0 3.379991 -0.819978 3.881748 10 1 0 3.376792 0.929778 3.907473 11 1 0 0.858077 0.919480 4.026236 12 1 0 0.866387 -0.837718 4.050542 13 1 0 1.963681 -0.866503 1.784881 14 1 0 1.953948 0.890460 1.756935 15 1 0 -0.558184 0.878576 1.879201 16 1 0 -0.548946 -0.877262 1.906343 17 1 0 -1.017025 -0.037277 -0.407209 18 1 0 0.511959 0.855456 -0.412780 19 1 0 0.521299 -0.913615 -0.385529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532127 0.000000 3 C 2.560433 1.534088 0.000000 4 C 3.935028 2.565890 1.533270 0.000000 5 C 5.128283 3.943046 2.567863 1.538645 0.000000 6 C 6.431945 5.103835 3.904089 2.538253 1.491713 7 H 7.339100 6.067869 4.788171 3.519821 2.254007 8 H 6.674279 5.248539 4.270324 2.787543 2.248408 9 H 5.209609 4.200661 2.763620 2.158990 1.107898 10 H 5.253674 4.236150 2.802827 2.171528 1.100297 11 H 4.227141 2.798195 2.165530 1.098871 2.163206 12 H 4.224396 2.795610 2.163604 1.100019 2.162877 13 H 2.784752 2.162464 1.100491 2.163010 2.792457 14 H 2.783876 2.161892 1.100425 2.163052 2.794708 15 H 2.162863 1.099304 2.161395 2.790532 4.227608 16 H 2.162892 1.099361 2.161426 2.790930 4.226681 17 H 1.096039 2.185611 3.513758 4.745622 6.058644 18 H 1.097061 2.183046 2.829532 4.259228 5.290219 19 H 1.097068 2.183117 2.829592 4.259550 5.289522 6 7 8 9 10 6 C 0.000000 7 H 1.085564 0.000000 8 H 1.086620 1.856992 0.000000 9 H 2.142269 2.757963 2.787000 0.000000 10 H 2.133508 2.492820 3.095158 1.749949 0.000000 11 H 2.781086 3.681259 2.961438 3.067025 2.521534 12 H 2.757547 3.836292 2.594997 2.519328 3.073540 13 H 4.177545 5.025234 4.553985 2.530799 3.119119 14 H 4.195749 4.910827 4.774782 3.077990 2.578923 15 H 5.231604 6.166250 5.345645 4.733339 4.427251 16 H 5.217705 6.258392 5.150213 4.397959 4.762492 17 H 7.280659 8.227472 7.420297 6.192053 6.233563 18 H 6.655141 7.463451 7.046124 5.429149 5.184340 19 H 6.644200 7.540386 6.897981 5.137172 5.475564 11 12 13 14 15 11 H 0.000000 12 H 1.757386 0.000000 13 H 3.071769 2.517559 0.000000 14 H 2.520219 3.070834 1.757212 0.000000 15 H 2.572397 3.112842 3.068224 2.515134 0.000000 16 H 3.114794 2.569497 2.515584 3.067840 1.756072 17 H 4.907833 4.905047 3.791766 3.790897 2.505392 18 H 4.452950 4.786826 3.146801 2.605422 2.529608 19 H 4.789293 4.450120 2.606408 3.146001 3.083218 16 17 18 19 16 H 0.000000 17 H 2.505434 0.000000 18 H 3.083207 1.770535 0.000000 19 H 2.529708 1.770560 1.769306 0.000000 Stoichiometry C6H13(2) 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 -3.150607 -0.222199 0.023288 2 6 0 -1.826395 0.545863 -0.039604 3 6 0 -0.594225 -0.366122 0.019287 4 6 0 0.735076 0.395390 -0.043757 5 6 0 1.968916 -0.521784 0.018373 6 6 0 3.266492 0.213779 -0.002801 7 1 0 4.179286 -0.266324 -0.341560 8 1 0 3.357723 1.187641 0.470498 9 1 0 1.895897 -1.139232 0.935359 10 1 0 1.934758 -1.244002 -0.811018 11 1 0 0.776047 0.990104 -0.966878 12 1 0 0.782970 1.116005 0.785979 13 1 0 -0.628716 -0.962561 0.943490 14 1 0 -0.639504 -1.089037 -0.809131 15 1 0 -1.791903 1.141250 -0.963072 16 1 0 -1.782045 1.267674 0.788416 17 1 0 -4.010098 0.456495 -0.020887 18 1 0 -3.239908 -0.927438 -0.812300 19 1 0 -3.230043 -0.800136 0.952394 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2877601 1.1626201 1.1196941 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2973212450 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= 3.29D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000021 0.000001 -0.000002 Ang= -0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412720574 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000392 -0.000000262 -0.000000445 2 6 0.000000167 0.000000077 0.000000373 3 6 -0.000000033 0.000000512 -0.000000133 4 6 0.000001523 -0.000001443 -0.000000631 5 6 -0.000001782 0.000001192 0.000002814 6 6 0.000002191 0.000000303 -0.000002921 7 1 -0.000000052 0.000000885 0.000001958 8 1 -0.000000848 -0.000000255 0.000001068 9 1 0.000000140 0.000000434 -0.000000551 10 1 0.000000069 0.000000800 -0.000001661 11 1 -0.000000022 -0.000000119 -0.000000026 12 1 -0.000000529 -0.000000480 0.000000729 13 1 0.000000124 0.000000370 0.000000017 14 1 -0.000000324 0.000000095 -0.000000771 15 1 -0.000000348 -0.000000503 -0.000000033 16 1 0.000000595 -0.000000426 0.000000099 17 1 -0.000000187 -0.000000706 -0.000000138 18 1 -0.000000397 -0.000000320 0.000000158 19 1 0.000000104 -0.000000154 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002921 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002150 RMS 0.000000500 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.85D-09 DEPred=-5.67D-09 R= 8.56D-01 Trust test= 8.56D-01 RLast= 4.11D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00235 0.00312 0.00316 0.00338 Eigenvalues --- 0.00631 0.03393 0.03417 0.03440 0.04122 Eigenvalues --- 0.04632 0.04765 0.04779 0.05032 0.05435 Eigenvalues --- 0.05475 0.08435 0.08461 0.08502 0.09860 Eigenvalues --- 0.12142 0.12298 0.12364 0.13312 0.15273 Eigenvalues --- 0.16000 0.16002 0.16005 0.16165 0.21413 Eigenvalues --- 0.21894 0.21943 0.22225 0.26563 0.29040 Eigenvalues --- 0.29218 0.29275 0.32756 0.33641 0.33644 Eigenvalues --- 0.33762 0.33763 0.33809 0.33830 0.34010 Eigenvalues --- 0.34012 0.34122 0.34166 0.35088 0.35250 Eigenvalues --- 0.37409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.12269348D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96187 0.05114 -0.01301 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89530 0.00000 -0.00000 0.00000 0.00000 2.89530 R2 2.07121 0.00000 -0.00000 0.00000 0.00000 2.07121 R3 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 R4 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 R5 2.89901 0.00000 0.00000 0.00000 0.00000 2.89901 R6 2.07738 0.00000 0.00000 -0.00000 -0.00000 2.07738 R7 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 R8 2.89746 0.00000 -0.00000 0.00000 0.00000 2.89746 R9 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 R10 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 R11 2.90762 -0.00000 -0.00000 0.00000 -0.00000 2.90762 R12 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07656 R13 2.07873 0.00000 -0.00000 0.00000 0.00000 2.07874 R14 2.81893 0.00000 -0.00000 0.00000 -0.00000 2.81893 R15 2.09362 0.00000 0.00000 -0.00000 0.00000 2.09363 R16 2.07926 0.00000 0.00000 0.00000 0.00000 2.07926 R17 2.05142 0.00000 -0.00000 0.00000 0.00000 2.05142 R18 2.05341 0.00000 -0.00000 0.00000 0.00000 2.05342 A1 1.94517 0.00000 -0.00000 0.00000 0.00000 1.94517 A2 1.94051 -0.00000 0.00000 -0.00000 -0.00000 1.94051 A3 1.94060 -0.00000 -0.00000 -0.00000 -0.00000 1.94060 A4 1.87920 -0.00000 0.00000 0.00000 0.00000 1.87920 A5 1.87922 -0.00000 0.00000 -0.00000 -0.00000 1.87922 A6 1.87602 0.00000 0.00000 -0.00000 -0.00000 1.87602 A7 1.97644 0.00000 -0.00000 0.00000 0.00000 1.97644 A8 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A9 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A10 1.90606 -0.00000 0.00000 0.00000 0.00000 1.90606 A11 1.90605 -0.00000 0.00000 -0.00000 -0.00000 1.90604 A12 1.85026 0.00000 -0.00000 0.00000 0.00000 1.85026 A13 1.98178 -0.00000 0.00000 -0.00000 -0.00000 1.98178 A14 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A15 1.90561 -0.00000 -0.00000 -0.00000 -0.00000 1.90561 A16 1.90803 0.00000 -0.00000 0.00000 -0.00000 1.90803 A17 1.90815 0.00000 -0.00000 0.00001 0.00001 1.90816 A18 1.84927 -0.00000 0.00000 -0.00000 -0.00000 1.84927 A19 1.97960 0.00000 0.00000 0.00000 0.00001 1.97960 A20 1.91310 -0.00000 -0.00000 -0.00001 -0.00001 1.91310 A21 1.90932 0.00000 -0.00000 0.00001 0.00001 1.90932 A22 1.90353 -0.00000 0.00000 -0.00001 -0.00001 1.90353 A23 1.90194 -0.00000 -0.00000 0.00001 0.00000 1.90194 A24 1.85198 0.00000 -0.00000 -0.00000 -0.00000 1.85197 A25 1.98562 0.00000 -0.00000 0.00000 0.00000 1.98563 A26 1.88892 -0.00000 -0.00000 -0.00001 -0.00001 1.88891 A27 1.91339 -0.00000 0.00001 -0.00001 -0.00000 1.91339 A28 1.92185 0.00000 0.00000 -0.00000 0.00000 1.92186 A29 1.91768 0.00000 -0.00000 0.00001 0.00001 1.91769 A30 1.82972 -0.00000 -0.00001 0.00000 -0.00001 1.82971 A31 2.11504 0.00000 0.00001 0.00001 0.00002 2.11505 A32 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A33 2.05070 -0.00000 0.00000 -0.00001 -0.00001 2.05070 D1 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D2 -1.01042 0.00000 -0.00000 -0.00000 -0.00000 -1.01042 D3 1.01050 0.00000 -0.00000 -0.00000 -0.00001 1.01049 D4 -1.04484 -0.00000 -0.00000 -0.00001 -0.00001 -1.04485 D5 1.08631 0.00000 -0.00000 -0.00000 -0.00000 1.08631 D6 3.10723 0.00000 -0.00000 -0.00000 -0.00000 3.10722 D7 1.04479 -0.00000 -0.00000 -0.00001 -0.00001 1.04478 D8 -3.10724 0.00000 -0.00000 -0.00000 -0.00001 -3.10725 D9 -1.08633 0.00000 -0.00000 -0.00001 -0.00001 -1.08633 D10 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D11 -1.00764 0.00000 -0.00000 0.00000 -0.00000 -1.00764 D12 1.00715 -0.00000 -0.00000 -0.00000 -0.00000 1.00715 D13 1.00760 0.00000 -0.00000 -0.00000 -0.00000 1.00760 D14 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D15 -1.12642 -0.00000 -0.00000 -0.00001 -0.00001 -1.12642 D16 -1.00848 0.00000 -0.00000 0.00000 0.00000 -1.00848 D17 1.12590 0.00000 -0.00000 -0.00000 -0.00000 1.12589 D18 3.14069 -0.00000 -0.00000 -0.00000 -0.00001 3.14068 D19 3.13956 0.00000 -0.00001 0.00002 0.00001 3.13957 D20 -1.01157 0.00000 -0.00000 0.00000 0.00000 -1.01156 D21 1.01234 -0.00000 -0.00000 -0.00000 -0.00000 1.01233 D22 1.00614 0.00000 -0.00001 0.00002 0.00001 1.00615 D23 3.13819 0.00000 -0.00000 0.00001 0.00000 3.13820 D24 -1.12109 -0.00000 -0.00000 0.00000 -0.00000 -1.12109 D25 -1.01102 0.00000 -0.00001 0.00002 0.00001 -1.01101 D26 1.12104 -0.00000 -0.00000 0.00000 0.00000 1.12104 D27 -3.13825 -0.00000 -0.00000 0.00000 -0.00000 -3.13825 D28 -3.11252 -0.00000 0.00000 -0.00003 -0.00003 -3.11255 D29 -0.97054 -0.00000 0.00001 -0.00003 -0.00003 -0.97057 D30 1.01575 -0.00000 0.00000 -0.00004 -0.00004 1.01571 D31 1.03329 0.00000 0.00000 -0.00002 -0.00002 1.03328 D32 -3.10791 0.00000 0.00000 -0.00002 -0.00002 -3.10793 D33 -1.12162 -0.00000 -0.00000 -0.00003 -0.00003 -1.12165 D34 -0.98119 0.00000 0.00000 -0.00001 -0.00001 -0.98120 D35 1.16079 0.00000 0.00000 -0.00002 -0.00001 1.16078 D36 -3.13610 -0.00000 -0.00000 -0.00002 -0.00002 -3.13612 D37 -2.72699 0.00000 0.00006 0.00000 0.00007 -2.72693 D38 0.59070 -0.00000 0.00000 -0.00001 -0.00001 0.59068 D39 1.43239 0.00000 0.00006 0.00001 0.00007 1.43246 D40 -1.53311 -0.00000 -0.00000 -0.00000 -0.00001 -1.53311 D41 -0.57442 0.00000 0.00007 0.00000 0.00007 -0.57435 D42 2.74327 -0.00000 0.00001 -0.00001 -0.00001 2.74327 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.147057D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,17) 1.096 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1004 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5386 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4917 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1079 -DE/DX = 0.0 ! ! R16 R(5,10) 1.1003 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.45 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.183 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.1883 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.67 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6716 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.4879 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2415 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.4576 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.4566 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.2093 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.2084 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.0121 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5478 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.2238 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.1833 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.3222 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.3292 -DE/DX = 0.0 ! ! A18 A(13,3,14) 105.9553 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.4226 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.6127 -DE/DX = 0.0 ! ! A21 A(3,4,12) 109.3957 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.0644 -DE/DX = 0.0 ! ! A23 A(5,4,12) 108.973 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.1105 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.7679 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.2269 -DE/DX = 0.0 ! ! A27 A(4,5,10) 109.6293 -DE/DX = 0.0 ! ! A28 A(6,5,9) 110.1141 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.8749 -DE/DX = 0.0 ! ! A30 A(9,5,10) 104.8351 -DE/DX = 0.0 ! ! A31 A(5,6,7) 121.1826 -DE/DX = 0.0 ! ! A32 A(5,6,8) 120.5826 -DE/DX = 0.0 ! ! A33 A(7,6,8) 117.4966 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -179.9986 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -57.8926 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 57.8973 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -59.865 -DE/DX = 0.0 ! ! D5 D(18,1,2,15) 62.2411 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) 178.0309 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.8621 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) -178.0318 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -62.242 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9758 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -57.7335 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 57.7057 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 57.7312 -DE/DX = 0.0 ! ! D14 D(15,2,3,13) -179.978 -DE/DX = 0.0 ! ! D15 D(15,2,3,14) -64.5388 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -57.7817 -DE/DX = 0.0 ! ! D17 D(16,2,3,13) 64.5091 -DE/DX = 0.0 ! ! D18 D(16,2,3,14) 179.9483 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.8837 -DE/DX = 0.0 ! ! D20 D(2,3,4,11) -57.9585 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 58.0026 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 57.6474 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) 179.8052 -DE/DX = 0.0 ! ! D24 D(13,3,4,12) -64.2337 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -57.9271 -DE/DX = 0.0 ! ! D26 D(14,3,4,11) 64.2307 -DE/DX = 0.0 ! ! D27 D(14,3,4,12) -179.8082 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -178.3345 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -55.608 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) 58.1982 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 59.2034 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -178.0701 -DE/DX = 0.0 ! ! D33 D(11,4,5,10) -64.2639 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) -56.218 -DE/DX = 0.0 ! ! D35 D(12,4,5,9) 66.5085 -DE/DX = 0.0 ! ! D36 D(12,4,5,10) -179.6853 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -156.2452 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) 33.8443 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) 82.07 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) -87.8405 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) -32.9116 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) 157.1779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002078 -0.025704 -0.003977 2 6 0 -0.001758 -0.002043 1.527962 3 6 0 1.406299 0.014777 2.136664 4 6 0 1.410655 0.039094 3.669734 5 6 0 2.824238 0.053058 4.277202 6 6 0 2.837814 0.037061 5.768768 7 1 0 3.687404 0.417528 6.327240 8 1 0 2.073581 -0.501153 6.322857 9 1 0 3.379991 -0.819978 3.881748 10 1 0 3.376792 0.929778 3.907473 11 1 0 0.858077 0.919480 4.026236 12 1 0 0.866387 -0.837718 4.050542 13 1 0 1.963681 -0.866503 1.784881 14 1 0 1.953948 0.890460 1.756935 15 1 0 -0.558184 0.878576 1.879201 16 1 0 -0.548946 -0.877262 1.906343 17 1 0 -1.017025 -0.037277 -0.407209 18 1 0 0.511959 0.855456 -0.412780 19 1 0 0.521299 -0.913615 -0.385529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532127 0.000000 3 C 2.560433 1.534088 0.000000 4 C 3.935028 2.565890 1.533270 0.000000 5 C 5.128283 3.943046 2.567863 1.538645 0.000000 6 C 6.431945 5.103835 3.904089 2.538253 1.491713 7 H 7.339100 6.067869 4.788171 3.519821 2.254007 8 H 6.674279 5.248539 4.270324 2.787543 2.248408 9 H 5.209609 4.200661 2.763620 2.158990 1.107898 10 H 5.253674 4.236150 2.802827 2.171528 1.100297 11 H 4.227141 2.798195 2.165530 1.098871 2.163206 12 H 4.224396 2.795610 2.163604 1.100019 2.162877 13 H 2.784752 2.162464 1.100491 2.163010 2.792457 14 H 2.783876 2.161892 1.100425 2.163052 2.794708 15 H 2.162863 1.099304 2.161395 2.790532 4.227608 16 H 2.162892 1.099361 2.161426 2.790930 4.226681 17 H 1.096039 2.185611 3.513758 4.745622 6.058644 18 H 1.097061 2.183046 2.829532 4.259228 5.290219 19 H 1.097068 2.183117 2.829592 4.259550 5.289522 6 7 8 9 10 6 C 0.000000 7 H 1.085564 0.000000 8 H 1.086620 1.856992 0.000000 9 H 2.142269 2.757963 2.787000 0.000000 10 H 2.133508 2.492820 3.095158 1.749949 0.000000 11 H 2.781086 3.681259 2.961438 3.067025 2.521534 12 H 2.757547 3.836292 2.594997 2.519328 3.073540 13 H 4.177545 5.025234 4.553985 2.530799 3.119119 14 H 4.195749 4.910827 4.774782 3.077990 2.578923 15 H 5.231604 6.166250 5.345645 4.733339 4.427251 16 H 5.217705 6.258392 5.150213 4.397959 4.762492 17 H 7.280659 8.227472 7.420297 6.192053 6.233563 18 H 6.655141 7.463451 7.046124 5.429149 5.184340 19 H 6.644200 7.540386 6.897981 5.137172 5.475564 11 12 13 14 15 11 H 0.000000 12 H 1.757386 0.000000 13 H 3.071769 2.517559 0.000000 14 H 2.520219 3.070834 1.757212 0.000000 15 H 2.572397 3.112842 3.068224 2.515134 0.000000 16 H 3.114794 2.569497 2.515584 3.067840 1.756072 17 H 4.907833 4.905047 3.791766 3.790897 2.505392 18 H 4.452950 4.786826 3.146801 2.605422 2.529608 19 H 4.789293 4.450120 2.606408 3.146001 3.083218 16 17 18 19 16 H 0.000000 17 H 2.505434 0.000000 18 H 3.083207 1.770535 0.000000 19 H 2.529708 1.770560 1.769306 0.000000 Stoichiometry C6H13(2) 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 -3.150607 -0.222199 0.023288 2 6 0 -1.826395 0.545863 -0.039604 3 6 0 -0.594225 -0.366122 0.019287 4 6 0 0.735076 0.395390 -0.043757 5 6 0 1.968916 -0.521784 0.018373 6 6 0 3.266492 0.213779 -0.002801 7 1 0 4.179286 -0.266324 -0.341560 8 1 0 3.357723 1.187641 0.470498 9 1 0 1.895897 -1.139232 0.935359 10 1 0 1.934758 -1.244002 -0.811018 11 1 0 0.776047 0.990104 -0.966878 12 1 0 0.782970 1.116005 0.785979 13 1 0 -0.628716 -0.962561 0.943490 14 1 0 -0.639504 -1.089037 -0.809131 15 1 0 -1.791903 1.141250 -0.963072 16 1 0 -1.782045 1.267674 0.788416 17 1 0 -4.010098 0.456495 -0.020887 18 1 0 -3.239908 -0.927438 -0.812300 19 1 0 -3.230043 -0.800136 0.952394 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2877601 1.1626201 1.1196941 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: 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 2-A. Alpha occ. eigenvalues -- -10.18324 -10.18257 -10.17724 -10.17693 -10.17556 Alpha occ. eigenvalues -- -10.17088 -0.80196 -0.76356 -0.70203 -0.62971 Alpha occ. eigenvalues -- -0.57683 -0.57264 -0.47406 -0.44259 -0.43172 Alpha occ. eigenvalues -- -0.41893 -0.38905 -0.38819 -0.37307 -0.34634 Alpha occ. eigenvalues -- -0.33504 -0.32477 -0.31963 -0.31177 -0.19481 Alpha virt. eigenvalues -- 0.09355 0.11180 0.12295 0.13129 0.13401 Alpha virt. eigenvalues -- 0.16207 0.16450 0.17542 0.18519 0.19496 Alpha virt. eigenvalues -- 0.19918 0.20435 0.21188 0.23230 0.24540 Alpha virt. eigenvalues -- 0.26877 0.28720 0.29835 0.49493 0.50343 Alpha virt. eigenvalues -- 0.51418 0.55109 0.55791 0.57541 0.59444 Alpha virt. eigenvalues -- 0.60447 0.62331 0.65085 0.65678 0.68729 Alpha virt. eigenvalues -- 0.72096 0.75688 0.76964 0.82014 0.83530 Alpha virt. eigenvalues -- 0.84789 0.85691 0.88565 0.90145 0.91518 Alpha virt. eigenvalues -- 0.91961 0.93250 0.94058 0.94914 0.95624 Alpha virt. eigenvalues -- 0.96901 0.97734 0.98606 1.04340 1.10307 Alpha virt. eigenvalues -- 1.18379 1.34488 1.39476 1.44188 1.47803 Alpha virt. eigenvalues -- 1.51171 1.57941 1.64458 1.72784 1.76188 Alpha virt. eigenvalues -- 1.85353 1.86900 1.88598 1.91960 1.93790 Alpha virt. eigenvalues -- 1.95353 1.98136 1.99341 2.01986 2.05277 Alpha virt. eigenvalues -- 2.08617 2.15805 2.21206 2.24407 2.30164 Alpha virt. eigenvalues -- 2.32390 2.35915 2.41460 2.42898 2.48489 Alpha virt. eigenvalues -- 2.57756 2.62178 2.63818 2.77806 2.82768 Alpha virt. eigenvalues -- 4.09289 4.14814 4.24680 4.34778 4.44113 Alpha virt. eigenvalues -- 4.55790 Beta occ. eigenvalues -- -10.18349 -10.17724 -10.17655 -10.17553 -10.17087 Beta occ. eigenvalues -- -10.16939 -0.79960 -0.75751 -0.69271 -0.61869 Beta occ. eigenvalues -- -0.57329 -0.56322 -0.47246 -0.43850 -0.42826 Beta occ. eigenvalues -- -0.41552 -0.38525 -0.38336 -0.36904 -0.34371 Beta occ. eigenvalues -- -0.33246 -0.32391 -0.31916 -0.30974 Beta virt. eigenvalues -- -0.03409 0.09384 0.11347 0.12384 0.13219 Beta virt. eigenvalues -- 0.14391 0.16460 0.16632 0.17725 0.18675 Beta virt. eigenvalues -- 0.19585 0.20030 0.20492 0.21585 0.23401 Beta virt. eigenvalues -- 0.24688 0.27037 0.29013 0.30358 0.49661 Beta virt. eigenvalues -- 0.50580 0.51679 0.55443 0.56932 0.59403 Beta virt. eigenvalues -- 0.61174 0.61310 0.63705 0.65974 0.66762 Beta virt. eigenvalues -- 0.68790 0.72385 0.76221 0.77209 0.82115 Beta virt. eigenvalues -- 0.83987 0.84907 0.86123 0.88862 0.90215 Beta virt. eigenvalues -- 0.91743 0.92544 0.93415 0.94221 0.95122 Beta virt. eigenvalues -- 0.96097 0.97067 0.98648 0.98826 1.04680 Beta virt. eigenvalues -- 1.11291 1.19043 1.34627 1.40220 1.44288 Beta virt. eigenvalues -- 1.47857 1.51683 1.58096 1.67319 1.75380 Beta virt. eigenvalues -- 1.77040 1.85786 1.88071 1.89248 1.92313 Beta virt. eigenvalues -- 1.93962 1.96679 1.98452 2.00113 2.03935 Beta virt. eigenvalues -- 2.05799 2.10591 2.17192 2.22309 2.24662 Beta virt. eigenvalues -- 2.30736 2.32794 2.36278 2.41813 2.43167 Beta virt. eigenvalues -- 2.49154 2.57891 2.62268 2.64509 2.78084 Beta virt. eigenvalues -- 2.82966 4.10908 4.16016 4.25112 4.34928 Beta virt. eigenvalues -- 4.44275 4.55883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065070 0.371041 -0.042042 0.003503 -0.000115 0.000001 2 C 0.371041 4.952600 0.386334 -0.035201 0.003322 -0.000109 3 C -0.042042 0.386334 4.983547 0.376112 -0.035197 0.003655 4 C 0.003503 -0.035201 0.376112 4.992804 0.379144 -0.040552 5 C -0.000115 0.003322 -0.035197 0.379144 4.949372 0.380963 6 C 0.000001 -0.000109 0.003655 -0.040552 0.380963 5.314657 7 H -0.000000 0.000001 -0.000117 0.003268 -0.029451 0.366746 8 H 0.000000 -0.000002 0.000115 -0.005763 -0.039004 0.373573 9 H 0.000002 0.000030 -0.003161 -0.043363 0.367398 -0.049090 10 H 0.000001 -0.000010 -0.003365 -0.036949 0.372507 -0.038708 11 H 0.000033 -0.003303 -0.038467 0.372905 -0.040108 0.001154 12 H 0.000031 -0.003661 -0.039262 0.373472 -0.041010 -0.002909 13 H -0.002881 -0.040248 0.372180 -0.039731 -0.003543 0.000022 14 H -0.002885 -0.040491 0.372644 -0.039630 -0.003348 0.000075 15 H -0.038567 0.376744 -0.040293 -0.003398 0.000029 -0.000001 16 H -0.038494 0.376587 -0.040271 -0.003606 0.000025 0.000003 17 H 0.371705 -0.027222 0.004086 -0.000128 0.000001 -0.000000 18 H 0.377514 -0.034716 -0.004537 0.000031 0.000001 0.000000 19 H 0.377425 -0.034695 -0.004511 0.000032 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000002 0.000001 0.000033 0.000031 2 C 0.000001 -0.000002 0.000030 -0.000010 -0.003303 -0.003661 3 C -0.000117 0.000115 -0.003161 -0.003365 -0.038467 -0.039262 4 C 0.003268 -0.005763 -0.043363 -0.036949 0.372905 0.373472 5 C -0.029451 -0.039004 0.367398 0.372507 -0.040108 -0.041010 6 C 0.366746 0.373573 -0.049090 -0.038708 0.001154 -0.002909 7 H 0.562527 -0.038584 0.001218 -0.004542 0.000016 -0.000014 8 H -0.038584 0.561470 0.000409 0.004508 0.000045 0.004564 9 H 0.001218 0.000409 0.622139 -0.042910 0.006145 -0.005354 10 H -0.004542 0.004508 -0.042910 0.606376 -0.005765 0.005752 11 H 0.000016 0.000045 0.006145 -0.005765 0.607462 -0.040050 12 H -0.000014 0.004564 -0.005354 0.005752 -0.040050 0.614365 13 H -0.000000 0.000004 0.005721 -0.000498 0.005853 -0.005405 14 H 0.000003 0.000008 -0.000475 0.004896 -0.005329 0.005892 15 H -0.000000 0.000001 0.000005 0.000006 0.004946 -0.000447 16 H 0.000000 -0.000001 0.000006 0.000005 -0.000436 0.005080 17 H 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000002 18 H 0.000000 -0.000000 0.000001 -0.000001 0.000003 0.000006 19 H 0.000000 0.000000 -0.000002 0.000000 0.000006 0.000003 13 14 15 16 17 18 1 C -0.002881 -0.002885 -0.038567 -0.038494 0.371705 0.377514 2 C -0.040248 -0.040491 0.376744 0.376587 -0.027222 -0.034716 3 C 0.372180 0.372644 -0.040293 -0.040271 0.004086 -0.004537 4 C -0.039731 -0.039630 -0.003398 -0.003606 -0.000128 0.000031 5 C -0.003543 -0.003348 0.000029 0.000025 0.000001 0.000001 6 C 0.000022 0.000075 -0.000001 0.000003 -0.000000 0.000000 7 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 8 H 0.000004 0.000008 0.000001 -0.000001 -0.000000 -0.000000 9 H 0.005721 -0.000475 0.000005 0.000006 0.000000 0.000001 10 H -0.000498 0.004896 0.000006 0.000005 0.000000 -0.000001 11 H 0.005853 -0.005329 0.004946 -0.000436 0.000002 0.000003 12 H -0.005405 0.005892 -0.000447 0.005080 0.000002 0.000006 13 H 0.618245 -0.040971 0.005970 -0.005488 -0.000034 -0.000392 14 H -0.040971 0.617784 -0.005500 0.005982 -0.000035 0.004880 15 H 0.005970 -0.005500 0.611880 -0.040138 -0.002707 -0.004505 16 H -0.005488 0.005982 -0.040138 0.612619 -0.002718 0.005261 17 H -0.000034 -0.000035 -0.002707 -0.002718 0.578162 -0.031331 18 H -0.000392 0.004880 -0.004505 0.005261 -0.031331 0.579526 19 H 0.004870 -0.000394 0.005258 -0.004507 -0.031338 -0.032909 19 1 C 0.377425 2 C -0.034695 3 C -0.004511 4 C 0.000032 5 C 0.000001 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000002 10 H 0.000000 11 H 0.000006 12 H 0.000003 13 H 0.004870 14 H -0.000394 15 H 0.005258 16 H -0.004507 17 H -0.031338 18 H -0.032909 19 H 0.579708 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000764 -0.000088 -0.000262 -0.000033 0.000003 0.000000 2 C -0.000088 -0.000412 0.000319 0.000234 -0.000051 -0.000005 3 C -0.000262 0.000319 0.004092 -0.005458 -0.000034 0.000540 4 C -0.000033 0.000234 -0.005458 0.031491 0.008605 -0.012759 5 C 0.000003 -0.000051 -0.000034 0.008605 -0.062824 -0.041262 6 C 0.000000 -0.000005 0.000540 -0.012759 -0.041262 1.191707 7 H -0.000000 -0.000000 -0.000002 0.000097 -0.000588 -0.006195 8 H -0.000000 0.000001 -0.000055 0.000841 -0.000170 -0.006915 9 H 0.000004 -0.000041 0.002023 -0.010481 0.012694 -0.030279 10 H -0.000001 0.000009 -0.001172 0.006747 0.005845 -0.010240 11 H 0.000019 -0.000181 0.002268 -0.006447 -0.001290 0.005521 12 H -0.000007 0.000060 -0.000382 0.001029 0.000754 -0.000434 13 H 0.000024 -0.000071 0.000094 0.000054 -0.000020 -0.000003 14 H 0.000024 -0.000042 0.000329 -0.000298 -0.000018 0.000004 15 H -0.000145 0.000116 -0.000165 0.000109 0.000004 -0.000004 16 H 0.000091 -0.000098 0.000026 -0.000015 0.000001 0.000001 17 H -0.000070 0.000015 0.000012 0.000001 -0.000000 -0.000000 18 H 0.000017 0.000002 -0.000010 -0.000002 0.000000 0.000000 19 H -0.000085 0.000027 0.000036 0.000002 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000000 -0.000000 0.000004 -0.000001 0.000019 -0.000007 2 C -0.000000 0.000001 -0.000041 0.000009 -0.000181 0.000060 3 C -0.000002 -0.000055 0.002023 -0.001172 0.002268 -0.000382 4 C 0.000097 0.000841 -0.010481 0.006747 -0.006447 0.001029 5 C -0.000588 -0.000170 0.012694 0.005845 -0.001290 0.000754 6 C -0.006195 -0.006915 -0.030279 -0.010240 0.005521 -0.000434 7 H -0.047278 0.002393 -0.000575 0.000880 -0.000044 0.000022 8 H 0.002393 -0.046759 -0.000427 0.000065 -0.000098 0.000055 9 H -0.000575 -0.000427 0.098599 -0.012368 0.000933 -0.001051 10 H 0.000880 0.000065 -0.012368 0.026592 -0.001168 0.000181 11 H -0.000044 -0.000098 0.000933 -0.001168 0.002525 -0.000544 12 H 0.000022 0.000055 -0.001051 0.000181 -0.000544 -0.000727 13 H -0.000000 -0.000000 0.000220 -0.000033 0.000005 -0.000003 14 H 0.000000 0.000000 0.000037 -0.000062 0.000069 -0.000020 15 H 0.000000 0.000000 -0.000004 0.000005 -0.000148 0.000022 16 H -0.000000 -0.000000 0.000006 -0.000001 0.000034 -0.000037 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000000 19 H 0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000024 0.000024 -0.000145 0.000091 -0.000070 0.000017 2 C -0.000071 -0.000042 0.000116 -0.000098 0.000015 0.000002 3 C 0.000094 0.000329 -0.000165 0.000026 0.000012 -0.000010 4 C 0.000054 -0.000298 0.000109 -0.000015 0.000001 -0.000002 5 C -0.000020 -0.000018 0.000004 0.000001 -0.000000 0.000000 6 C -0.000003 0.000004 -0.000004 0.000001 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000220 0.000037 -0.000004 0.000006 -0.000000 0.000000 10 H -0.000033 -0.000062 0.000005 -0.000001 0.000000 -0.000000 11 H 0.000005 0.000069 -0.000148 0.000034 -0.000001 0.000001 12 H -0.000003 -0.000020 0.000022 -0.000037 0.000000 -0.000000 13 H -0.000387 0.000049 -0.000007 0.000008 -0.000001 0.000001 14 H 0.000049 -0.000026 -0.000011 0.000001 -0.000001 0.000002 15 H -0.000007 -0.000011 0.000387 -0.000060 0.000021 -0.000007 16 H 0.000008 0.000001 -0.000060 0.000097 -0.000013 0.000001 17 H -0.000001 -0.000001 0.000021 -0.000013 0.000056 -0.000007 18 H 0.000001 0.000002 -0.000007 0.000001 -0.000007 -0.000011 19 H -0.000003 -0.000001 0.000005 -0.000008 0.000024 -0.000004 19 1 C -0.000085 2 C 0.000027 3 C 0.000036 4 C 0.000002 5 C -0.000000 6 C -0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000001 10 H 0.000000 11 H -0.000000 12 H 0.000000 13 H -0.000003 14 H -0.000001 15 H 0.000005 16 H -0.000008 17 H 0.000024 18 H -0.000004 19 H 0.000013 Mulliken charges and spin densities: 1 2 1 C -0.441342 0.000255 2 C -0.247000 -0.000209 3 C -0.247448 0.002201 4 C -0.252952 0.013714 5 C -0.260986 -0.078352 6 C -0.309478 1.089675 7 H 0.138930 -0.051291 8 H 0.138657 -0.051070 9 H 0.141282 0.059288 10 H 0.138698 0.015278 11 H 0.134889 0.001451 12 H 0.128946 -0.001081 13 H 0.126327 -0.000074 14 H 0.126894 0.000036 15 H 0.130717 0.000120 16 H 0.130091 0.000035 17 H 0.141555 0.000036 18 H 0.141169 -0.000017 19 H 0.141051 0.000005 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.017568 0.000280 2 C 0.013807 -0.000055 3 C 0.005774 0.002163 4 C 0.010883 0.014084 5 C 0.018995 -0.003785 6 C -0.031891 0.987313 Electronic spatial extent (au): = 1094.3548 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1818 Y= -0.1168 Z= 0.0909 Tot= 0.2345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8128 YY= -40.6030 ZZ= -40.6038 XY= -0.6268 XZ= 0.1444 YZ= 0.5812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8063 YY= 0.4035 ZZ= 0.4027 XY= -0.6268 XZ= 0.1444 YZ= 0.5812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1005 YYY= 0.3326 ZZZ= 0.1308 XYY= 0.4523 XXY= -0.4618 XXZ= -0.6152 XZZ= -2.3789 YZZ= -0.6294 YYZ= 0.3833 XYZ= 1.8239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1311.0649 YYYY= -135.3918 ZZZZ= -78.6239 XXXY= -14.4928 XXXZ= -5.0031 YYYX= 0.5988 YYYZ= 1.7836 ZZZX= 0.1087 ZZZY= -0.0085 XXYY= -237.8011 XXZZ= -237.1048 YYZZ= -32.9472 XXYZ= 6.6551 YYXZ= 1.6735 ZZXY= -0.1533 N-N= 2.342973212450D+02 E-N=-1.014207287528D+03 KE= 2.339928305679D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00028 0.31999 0.11418 0.10674 2 C(13) 0.00008 0.09424 0.03363 0.03143 3 C(13) -0.00061 -0.68348 -0.24388 -0.22799 4 C(13) 0.01644 18.47703 6.59306 6.16327 5 C(13) -0.02562 -28.80066 -10.27679 -9.60687 6 C(13) 0.11978 134.65853 48.04951 44.91725 7 H(1) -0.01510 -67.50273 -24.08665 -22.51649 8 H(1) -0.01500 -67.06225 -23.92948 -22.36956 9 H(1) 0.03121 139.49801 49.77636 46.53153 10 H(1) 0.00848 37.92354 13.53206 12.64993 11 H(1) -0.00048 -2.15801 -0.77003 -0.71984 12 H(1) -0.00040 -1.77899 -0.63479 -0.59341 13 H(1) 0.00018 0.78285 0.27934 0.26113 14 H(1) 0.00014 0.61114 0.21807 0.20386 15 H(1) 0.00008 0.36318 0.12959 0.12114 16 H(1) 0.00000 0.00441 0.00157 0.00147 17 H(1) 0.00001 0.05130 0.01830 0.01711 18 H(1) -0.00001 -0.02477 -0.00884 -0.00826 19 H(1) -0.00001 -0.02599 -0.00927 -0.00867 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001403 -0.000666 -0.000737 2 Atom 0.002400 -0.001229 -0.001170 3 Atom 0.004739 -0.002905 -0.001834 4 Atom 0.023221 -0.009824 -0.013396 5 Atom 0.007509 -0.007174 -0.000335 6 Atom -0.484115 -0.280085 0.764199 7 Atom 0.033845 -0.030754 -0.003091 8 Atom -0.067529 0.058663 0.008866 9 Atom 0.003805 0.000412 -0.004217 10 Atom 0.001105 0.005445 -0.006550 11 Atom 0.009657 -0.004592 -0.005065 12 Atom 0.006888 -0.003358 -0.003530 13 Atom 0.003805 -0.002018 -0.001787 14 Atom 0.003115 -0.001360 -0.001755 15 Atom 0.001876 -0.000917 -0.000959 16 Atom 0.001808 -0.000835 -0.000973 17 Atom 0.000808 -0.000391 -0.000417 18 Atom 0.000993 -0.000494 -0.000499 19 Atom 0.001015 -0.000514 -0.000500 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000268 0.000039 0.000003 2 Atom -0.000277 -0.000104 -0.000059 3 Atom 0.002188 -0.002397 -0.001749 4 Atom -0.011337 -0.007053 0.002621 5 Atom 0.011587 0.000150 -0.007579 6 Atom -0.118398 0.262478 -0.573722 7 Atom -0.059441 -0.028384 -0.002535 8 Atom 0.005039 0.015218 0.032896 9 Atom 0.011452 -0.005043 -0.007891 10 Atom 0.012361 0.005793 0.005886 11 Atom -0.004866 0.004920 -0.003120 12 Atom -0.005326 -0.004772 0.002194 13 Atom 0.001072 -0.000892 -0.000738 14 Atom 0.001797 0.001229 0.000455 15 Atom -0.000628 0.000550 -0.000187 16 Atom -0.000734 -0.000520 0.000111 17 Atom -0.000078 0.000002 -0.000007 18 Atom 0.000258 0.000212 0.000041 19 Atom 0.000216 -0.000240 -0.000066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.099 -0.035 -0.033 -0.0232 0.0384 0.9990 1 C(13) Bbb -0.0007 -0.094 -0.034 -0.031 -0.1256 0.9912 -0.0410 Bcc 0.0014 0.193 0.069 0.064 0.9918 0.1264 0.0181 Baa -0.0013 -0.173 -0.062 -0.058 0.0788 0.8631 0.4989 2 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.0137 -0.4994 0.8662 Bcc 0.0024 0.325 0.116 0.108 0.9968 -0.0751 -0.0276 Baa -0.0042 -0.566 -0.202 -0.189 -0.0544 0.8303 0.5547 3 C(13) Bbb -0.0021 -0.277 -0.099 -0.092 0.4253 -0.4833 0.7652 Bcc 0.0063 0.843 0.301 0.281 0.9034 0.2775 -0.3268 Baa -0.0149 -1.995 -0.712 -0.665 0.0875 -0.2976 0.9507 4 C(13) Bbb -0.0132 -1.775 -0.634 -0.592 0.3317 0.9086 0.2539 Bcc 0.0281 3.770 1.345 1.258 0.9393 -0.2931 -0.1782 Baa -0.0164 -2.204 -0.786 -0.735 -0.4027 0.8266 0.3932 5 C(13) Bbb 0.0016 0.218 0.078 0.073 0.4113 -0.2203 0.8845 Bcc 0.0148 1.986 0.709 0.662 0.8178 0.5179 -0.2512 Baa -0.5384 -72.247 -25.780 -24.099 0.8953 0.4451 0.0156 6 C(13) Bbb -0.5327 -71.487 -25.508 -23.845 -0.4065 0.8023 0.4372 Bcc 1.0711 143.734 51.288 47.944 0.1820 -0.3978 0.8992 Baa -0.0705 -37.607 -13.419 -12.544 0.5300 0.8092 0.2537 7 H(1) Bbb -0.0056 -2.998 -1.070 -1.000 0.1149 -0.3649 0.9239 Bcc 0.0761 40.606 14.489 13.545 0.8402 -0.4606 -0.2864 Baa -0.0705 -37.595 -13.415 -12.540 0.9812 0.0108 -0.1927 8 H(1) Bbb -0.0055 -2.912 -1.039 -0.971 0.1760 -0.4603 0.8702 Bcc 0.0759 40.507 14.454 13.512 0.0793 0.8877 0.4535 Baa -0.0113 -6.039 -2.155 -2.015 -0.3755 0.7410 0.5567 9 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 0.6377 -0.2294 0.7354 Bcc 0.0174 9.310 3.322 3.105 0.6726 0.6311 -0.3864 Baa -0.0099 -5.273 -1.882 -1.759 0.6839 -0.2954 -0.6671 10 H(1) Bbb -0.0086 -4.613 -1.646 -1.539 0.3900 -0.6247 0.6765 Bcc 0.0185 9.886 3.528 3.298 0.6165 0.7228 0.3121 Baa -0.0080 -4.251 -1.517 -1.418 -0.0300 0.6549 0.7551 11 H(1) Bbb -0.0050 -2.647 -0.945 -0.883 0.4264 0.6916 -0.5829 Bcc 0.0129 6.898 2.461 2.301 0.9040 -0.3045 0.3000 Baa -0.0057 -3.040 -1.085 -1.014 0.2095 0.8789 -0.4285 12 H(1) Bbb -0.0053 -2.854 -1.018 -0.952 0.4570 0.2994 0.8376 Bcc 0.0110 5.894 2.103 1.966 0.8645 -0.3713 -0.3389 Baa -0.0027 -1.419 -0.506 -0.473 -0.0450 0.7851 0.6177 13 H(1) Bbb -0.0015 -0.805 -0.287 -0.268 0.2480 -0.5902 0.7682 Bcc 0.0042 2.224 0.794 0.742 0.9677 0.1878 -0.1681 Baa -0.0021 -1.098 -0.392 -0.366 -0.0953 -0.3603 0.9279 14 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 -0.3804 0.8746 0.3006 Bcc 0.0040 2.157 0.770 0.720 0.9199 0.3244 0.2204 Baa -0.0011 -0.601 -0.214 -0.200 0.0070 0.6777 0.7353 15 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 0.2794 0.7047 -0.6522 Bcc 0.0021 1.131 0.404 0.377 0.9601 -0.2100 0.1844 Baa -0.0011 -0.574 -0.205 -0.191 0.2539 0.3604 0.8976 16 H(1) Bbb -0.0010 -0.542 -0.193 -0.181 0.1592 0.8998 -0.4063 Bcc 0.0021 1.115 0.398 0.372 0.9540 -0.2460 -0.1711 Baa -0.0004 -0.224 -0.080 -0.075 0.0172 0.2956 0.9552 17 H(1) Bbb -0.0004 -0.210 -0.075 -0.070 0.0624 0.9531 -0.2961 Bcc 0.0008 0.434 0.155 0.145 0.9979 -0.0647 0.0020 Baa -0.0005 -0.288 -0.103 -0.096 -0.0874 0.8888 -0.4498 18 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 -0.1954 0.4275 0.8827 Bcc 0.0011 0.569 0.203 0.190 0.9768 0.1650 0.1363 Baa -0.0006 -0.306 -0.109 -0.102 0.0000 0.7432 0.6691 19 H(1) Bbb -0.0005 -0.272 -0.097 -0.091 0.2071 -0.6546 0.7271 Bcc 0.0011 0.578 0.206 0.193 0.9783 0.1385 -0.1539 --------------------------------------------------------------------------------- B after Tr= -0.004215 0.014956 0.008114 Rot= 0.999993 -0.002524 -0.001687 0.001968 Ang= -0.41 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,3,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=1.5321265 B2=1.53408784 B3=1.53326952 B4=1.53864526 B5=1.49171271 B6=1.08556413 B7=1.08661969 B8=1.10789796 B9=1.10029746 B10=1.09887052 B11=1.10001881 B12=1.10049099 B13=1.10042459 B14=1.09930361 B15=1.09936096 B16=1.09603861 B17=1.09706101 B18=1.09706819 A1=113.24145636 A2=113.5478102 A3=113.42260759 A4=113.76788045 A5=121.18260767 A6=120.58262 A7=108.22689763 A8=109.62933041 A9=109.61273101 A10=109.39572919 A11=109.22383366 A12=109.1832569 A13=109.45762966 A14=109.45658797 A15=111.45000223 A16=111.18304615 A17=111.18826091 D1=179.97575539 D2=179.88374598 D3=-178.33451119 D4=-156.24516144 D5=33.84434612 D6=-55.60800295 D7=58.19818823 D8=-57.95845248 D9=58.00262835 D10=-57.7334525 D11=57.70570478 D12=122.10603876 D13=-122.10412111 D14=-179.99860433 D15=-59.86498135 D16=59.86214347 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-31G(d)\C6H13(2)\BESSELMAN\08-Sep-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13 1-hexyl radi cal alt\\0,2\C,0.0020779354,-0.0257044084,-0.0039769676\C,-0.001758141 2,-0.0020433644,1.5279620213\C,1.4062989479,0.0147772309,2.1366637567\ C,1.410655019,0.0390937363,3.6697342537\C,2.8242379212,0.0530578646,4. 2772024604\C,2.8378143916,0.0370612646,5.76876761\H,3.687404185,0.4175 281829,6.3272401533\H,2.0735811097,-0.5011532046,6.3228569743\H,3.3799 909926,-0.819978148,3.8817476234\H,3.3767919953,0.9297784012,3.9074733 64\H,0.8580770704,0.9194803146,4.0262359996\H,0.8663867883,-0.83771819 03,4.0505416988\H,1.9636814882,-0.8665026728,1.784881356\H,1.953948290 3,0.8904602514,1.7569352805\H,-0.5581841723,0.8785755918,1.8792008907\ H,-0.5489455006,-0.8772621813,1.9063434798\H,-1.0170250671,-0.03727672 95,-0.4072086565\H,0.5119589262,0.8554564043,-0.4127799342\H,0.5212994 35,-0.913615414,-0.3855286511\\Version=ES64L-G16RevC.01\State=2-A\HF=- 236.4127206\S2=0.753882\S2-1=0.\S2A=0.75001\RMSD=7.109e-09\RMSF=8.963e -07\Dipole=0.0061695,-0.0332673,-0.0858205\Quadrupole=0.4359883,0.3570 994,-0.7930877,0.3322098,-0.130333,-0.2903756\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 7 minutes 36.6 seconds. Elapsed time: 0 days 0 hours 7 minutes 37.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:24:25 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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-1704971/147305/Gau-2844250.chk" ------------------------- C6H13 1-hexyl radical alt ------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.0020779354,-0.0257044084,-0.0039769676 C,0,-0.0017581412,-0.0020433644,1.5279620213 C,0,1.4062989479,0.0147772309,2.1366637567 C,0,1.410655019,0.0390937363,3.6697342537 C,0,2.8242379212,0.0530578646,4.2772024604 C,0,2.8378143916,0.0370612646,5.76876761 H,0,3.687404185,0.4175281829,6.3272401533 H,0,2.0735811097,-0.5011532046,6.3228569743 H,0,3.3799909926,-0.819978148,3.8817476234 H,0,3.3767919953,0.9297784012,3.907473364 H,0,0.8580770704,0.9194803146,4.0262359996 H,0,0.8663867883,-0.8377181903,4.0505416988 H,0,1.9636814882,-0.8665026728,1.784881356 H,0,1.9539482903,0.8904602514,1.7569352805 H,0,-0.5581841723,0.8785755918,1.8792008907 H,0,-0.5489455006,-0.8772621813,1.9063434798 H,0,-1.0170250671,-0.0372767295,-0.4072086565 H,0,0.5119589262,0.8554564043,-0.4127799342 H,0,0.521299435,-0.913615414,-0.3855286511 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5341 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5333 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1005 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1004 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5386 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.1 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4917 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0866 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.45 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.183 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.1883 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.67 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.6716 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.4879 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2415 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.4576 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.4566 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.2093 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.2084 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.0121 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5478 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.2238 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.1833 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.3222 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.3292 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 105.9553 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.4226 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.6127 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 109.3957 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 109.0644 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 108.973 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.1105 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.7679 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 108.2269 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 109.6293 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 110.1141 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 109.8749 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 104.8351 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 121.1826 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 120.5826 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 117.4966 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -179.9986 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,15) -57.8926 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 57.8973 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -59.865 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,15) 62.2411 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,16) 178.0309 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 59.8621 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,15) -178.0318 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -62.242 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.9758 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -57.7335 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 57.7057 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,4) 57.7312 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,13) -179.978 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,14) -64.5388 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,4) -57.7817 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,13) 64.5091 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,14) 179.9483 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 179.8837 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,11) -57.9585 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,12) 58.0026 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,5) 57.6474 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,11) 179.8052 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,12) -64.2337 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) -57.9271 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,11) 64.2307 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,12) -179.8082 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -178.3345 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -55.608 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) 58.1982 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 59.2034 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) -178.0701 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,10) -64.2639 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) -56.218 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,9) 66.5085 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,10) -179.6853 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) -156.2452 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,8) 33.8443 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,7) 82.07 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,8) -87.8405 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) -32.9116 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,8) 157.1779 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 0.002078 -0.025704 -0.003977 2 6 0 -0.001758 -0.002043 1.527962 3 6 0 1.406299 0.014777 2.136664 4 6 0 1.410655 0.039094 3.669734 5 6 0 2.824238 0.053058 4.277202 6 6 0 2.837814 0.037061 5.768768 7 1 0 3.687404 0.417528 6.327240 8 1 0 2.073581 -0.501153 6.322857 9 1 0 3.379991 -0.819978 3.881748 10 1 0 3.376792 0.929778 3.907473 11 1 0 0.858077 0.919480 4.026236 12 1 0 0.866387 -0.837718 4.050542 13 1 0 1.963681 -0.866503 1.784881 14 1 0 1.953948 0.890460 1.756935 15 1 0 -0.558184 0.878576 1.879201 16 1 0 -0.548946 -0.877262 1.906343 17 1 0 -1.017025 -0.037277 -0.407209 18 1 0 0.511959 0.855456 -0.412780 19 1 0 0.521299 -0.913615 -0.385529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532127 0.000000 3 C 2.560433 1.534088 0.000000 4 C 3.935028 2.565890 1.533270 0.000000 5 C 5.128283 3.943046 2.567863 1.538645 0.000000 6 C 6.431945 5.103835 3.904089 2.538253 1.491713 7 H 7.339100 6.067869 4.788171 3.519821 2.254007 8 H 6.674279 5.248539 4.270324 2.787543 2.248408 9 H 5.209609 4.200661 2.763620 2.158990 1.107898 10 H 5.253674 4.236150 2.802827 2.171528 1.100297 11 H 4.227141 2.798195 2.165530 1.098871 2.163206 12 H 4.224396 2.795610 2.163604 1.100019 2.162877 13 H 2.784752 2.162464 1.100491 2.163010 2.792457 14 H 2.783876 2.161892 1.100425 2.163052 2.794708 15 H 2.162863 1.099304 2.161395 2.790532 4.227608 16 H 2.162892 1.099361 2.161426 2.790930 4.226681 17 H 1.096039 2.185611 3.513758 4.745622 6.058644 18 H 1.097061 2.183046 2.829532 4.259228 5.290219 19 H 1.097068 2.183117 2.829592 4.259550 5.289522 6 7 8 9 10 6 C 0.000000 7 H 1.085564 0.000000 8 H 1.086620 1.856992 0.000000 9 H 2.142269 2.757963 2.787000 0.000000 10 H 2.133508 2.492820 3.095158 1.749949 0.000000 11 H 2.781086 3.681259 2.961438 3.067025 2.521534 12 H 2.757547 3.836292 2.594997 2.519328 3.073540 13 H 4.177545 5.025234 4.553985 2.530799 3.119119 14 H 4.195749 4.910827 4.774782 3.077990 2.578923 15 H 5.231604 6.166250 5.345645 4.733339 4.427251 16 H 5.217705 6.258392 5.150213 4.397959 4.762492 17 H 7.280659 8.227472 7.420297 6.192053 6.233563 18 H 6.655141 7.463451 7.046124 5.429149 5.184340 19 H 6.644200 7.540386 6.897981 5.137172 5.475564 11 12 13 14 15 11 H 0.000000 12 H 1.757386 0.000000 13 H 3.071769 2.517559 0.000000 14 H 2.520219 3.070834 1.757212 0.000000 15 H 2.572397 3.112842 3.068224 2.515134 0.000000 16 H 3.114794 2.569497 2.515584 3.067840 1.756072 17 H 4.907833 4.905047 3.791766 3.790897 2.505392 18 H 4.452950 4.786826 3.146801 2.605422 2.529608 19 H 4.789293 4.450120 2.606408 3.146001 3.083218 16 17 18 19 16 H 0.000000 17 H 2.505434 0.000000 18 H 3.083207 1.770535 0.000000 19 H 2.529708 1.770560 1.769306 0.000000 Stoichiometry C6H13(2) 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 -3.150607 -0.222199 0.023288 2 6 0 -1.826395 0.545863 -0.039604 3 6 0 -0.594225 -0.366122 0.019287 4 6 0 0.735076 0.395390 -0.043757 5 6 0 1.968916 -0.521784 0.018373 6 6 0 3.266492 0.213779 -0.002801 7 1 0 4.179286 -0.266324 -0.341560 8 1 0 3.357723 1.187641 0.470498 9 1 0 1.895897 -1.139232 0.935359 10 1 0 1.934758 -1.244002 -0.811018 11 1 0 0.776047 0.990104 -0.966878 12 1 0 0.782970 1.116005 0.785979 13 1 0 -0.628716 -0.962561 0.943490 14 1 0 -0.639504 -1.089037 -0.809131 15 1 0 -1.791903 1.141250 -0.963072 16 1 0 -1.782045 1.267674 0.788416 17 1 0 -4.010098 0.456495 -0.020887 18 1 0 -3.239908 -0.927438 -0.812300 19 1 0 -3.230043 -0.800136 0.952394 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2877601 1.1626201 1.1196941 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 25 alpha electrons 24 beta electrons nuclear repulsion energy 234.2973212450 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= 3.29D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147305/Gau-2844250.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.412720574 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 25 NBE= 24 NFC= 0 NFV= 0 NROrb= 116 NOA= 25 NOB= 24 NVA= 91 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 and R2 ints in memory in canonical form, NReq=47019818. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.47D-15 1.67D-09 XBig12= 7.70D+01 2.37D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.47D-15 1.67D-09 XBig12= 2.14D+00 2.69D-01. 57 vectors produced by pass 2 Test12= 7.47D-15 1.67D-09 XBig12= 9.38D-03 2.04D-02. 57 vectors produced by pass 3 Test12= 7.47D-15 1.67D-09 XBig12= 5.13D-05 9.07D-04. 57 vectors produced by pass 4 Test12= 7.47D-15 1.67D-09 XBig12= 2.18D-07 4.87D-05. 44 vectors produced by pass 5 Test12= 7.47D-15 1.67D-09 XBig12= 4.35D-10 1.94D-06. 11 vectors produced by pass 6 Test12= 7.47D-15 1.67D-09 XBig12= 9.22D-13 1.01D-07. 3 vectors produced by pass 7 Test12= 7.47D-15 1.67D-09 XBig12= 3.01D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 63.76 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: 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 2-A. Alpha occ. eigenvalues -- -10.18324 -10.18257 -10.17724 -10.17693 -10.17556 Alpha occ. eigenvalues -- -10.17088 -0.80196 -0.76356 -0.70203 -0.62971 Alpha occ. eigenvalues -- -0.57683 -0.57264 -0.47406 -0.44259 -0.43172 Alpha occ. eigenvalues -- -0.41893 -0.38905 -0.38819 -0.37307 -0.34634 Alpha occ. eigenvalues -- -0.33504 -0.32477 -0.31963 -0.31177 -0.19481 Alpha virt. eigenvalues -- 0.09355 0.11180 0.12295 0.13129 0.13401 Alpha virt. eigenvalues -- 0.16207 0.16450 0.17542 0.18519 0.19496 Alpha virt. eigenvalues -- 0.19918 0.20435 0.21188 0.23230 0.24540 Alpha virt. eigenvalues -- 0.26877 0.28720 0.29835 0.49493 0.50343 Alpha virt. eigenvalues -- 0.51418 0.55109 0.55791 0.57541 0.59444 Alpha virt. eigenvalues -- 0.60447 0.62331 0.65085 0.65678 0.68729 Alpha virt. eigenvalues -- 0.72096 0.75688 0.76964 0.82014 0.83530 Alpha virt. eigenvalues -- 0.84789 0.85691 0.88565 0.90145 0.91518 Alpha virt. eigenvalues -- 0.91961 0.93250 0.94058 0.94914 0.95624 Alpha virt. eigenvalues -- 0.96901 0.97734 0.98606 1.04340 1.10307 Alpha virt. eigenvalues -- 1.18379 1.34488 1.39476 1.44188 1.47803 Alpha virt. eigenvalues -- 1.51171 1.57941 1.64458 1.72784 1.76188 Alpha virt. eigenvalues -- 1.85353 1.86900 1.88598 1.91960 1.93790 Alpha virt. eigenvalues -- 1.95353 1.98136 1.99341 2.01986 2.05277 Alpha virt. eigenvalues -- 2.08617 2.15806 2.21206 2.24407 2.30164 Alpha virt. eigenvalues -- 2.32390 2.35915 2.41460 2.42898 2.48489 Alpha virt. eigenvalues -- 2.57756 2.62178 2.63818 2.77806 2.82768 Alpha virt. eigenvalues -- 4.09289 4.14814 4.24680 4.34778 4.44113 Alpha virt. eigenvalues -- 4.55790 Beta occ. eigenvalues -- -10.18349 -10.17725 -10.17655 -10.17553 -10.17087 Beta occ. eigenvalues -- -10.16939 -0.79960 -0.75751 -0.69271 -0.61869 Beta occ. eigenvalues -- -0.57329 -0.56322 -0.47246 -0.43850 -0.42826 Beta occ. eigenvalues -- -0.41552 -0.38525 -0.38336 -0.36904 -0.34371 Beta occ. eigenvalues -- -0.33246 -0.32391 -0.31916 -0.30974 Beta virt. eigenvalues -- -0.03409 0.09384 0.11347 0.12384 0.13219 Beta virt. eigenvalues -- 0.14391 0.16460 0.16632 0.17725 0.18675 Beta virt. eigenvalues -- 0.19585 0.20030 0.20492 0.21585 0.23401 Beta virt. eigenvalues -- 0.24688 0.27037 0.29013 0.30358 0.49661 Beta virt. eigenvalues -- 0.50580 0.51679 0.55443 0.56932 0.59403 Beta virt. eigenvalues -- 0.61174 0.61310 0.63705 0.65974 0.66762 Beta virt. eigenvalues -- 0.68790 0.72385 0.76221 0.77209 0.82115 Beta virt. eigenvalues -- 0.83987 0.84907 0.86123 0.88862 0.90215 Beta virt. eigenvalues -- 0.91743 0.92544 0.93415 0.94221 0.95122 Beta virt. eigenvalues -- 0.96097 0.97067 0.98648 0.98826 1.04680 Beta virt. eigenvalues -- 1.11291 1.19043 1.34627 1.40220 1.44288 Beta virt. eigenvalues -- 1.47857 1.51683 1.58096 1.67319 1.75380 Beta virt. eigenvalues -- 1.77040 1.85786 1.88071 1.89248 1.92313 Beta virt. eigenvalues -- 1.93962 1.96679 1.98452 2.00113 2.03935 Beta virt. eigenvalues -- 2.05799 2.10591 2.17192 2.22309 2.24662 Beta virt. eigenvalues -- 2.30736 2.32794 2.36278 2.41813 2.43167 Beta virt. eigenvalues -- 2.49154 2.57891 2.62268 2.64509 2.78084 Beta virt. eigenvalues -- 2.82966 4.10908 4.16016 4.25112 4.34928 Beta virt. eigenvalues -- 4.44275 4.55883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065070 0.371041 -0.042042 0.003503 -0.000115 0.000001 2 C 0.371041 4.952600 0.386334 -0.035201 0.003322 -0.000109 3 C -0.042042 0.386334 4.983547 0.376112 -0.035197 0.003655 4 C 0.003503 -0.035201 0.376112 4.992804 0.379144 -0.040552 5 C -0.000115 0.003322 -0.035197 0.379144 4.949371 0.380963 6 C 0.000001 -0.000109 0.003655 -0.040552 0.380963 5.314657 7 H -0.000000 0.000001 -0.000117 0.003268 -0.029451 0.366746 8 H 0.000000 -0.000002 0.000115 -0.005763 -0.039004 0.373573 9 H 0.000002 0.000030 -0.003161 -0.043363 0.367398 -0.049090 10 H 0.000001 -0.000010 -0.003365 -0.036949 0.372507 -0.038708 11 H 0.000033 -0.003303 -0.038467 0.372905 -0.040108 0.001154 12 H 0.000031 -0.003661 -0.039262 0.373472 -0.041010 -0.002909 13 H -0.002881 -0.040248 0.372180 -0.039731 -0.003543 0.000022 14 H -0.002885 -0.040491 0.372644 -0.039630 -0.003348 0.000075 15 H -0.038567 0.376744 -0.040293 -0.003398 0.000029 -0.000001 16 H -0.038494 0.376587 -0.040271 -0.003606 0.000025 0.000003 17 H 0.371705 -0.027222 0.004086 -0.000128 0.000001 -0.000000 18 H 0.377514 -0.034716 -0.004537 0.000031 0.000001 0.000000 19 H 0.377425 -0.034695 -0.004511 0.000032 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000002 0.000001 0.000033 0.000031 2 C 0.000001 -0.000002 0.000030 -0.000010 -0.003303 -0.003661 3 C -0.000117 0.000115 -0.003161 -0.003365 -0.038467 -0.039262 4 C 0.003268 -0.005763 -0.043363 -0.036949 0.372905 0.373472 5 C -0.029451 -0.039004 0.367398 0.372507 -0.040108 -0.041010 6 C 0.366746 0.373573 -0.049090 -0.038708 0.001154 -0.002909 7 H 0.562527 -0.038584 0.001218 -0.004542 0.000016 -0.000014 8 H -0.038584 0.561470 0.000409 0.004508 0.000045 0.004564 9 H 0.001218 0.000409 0.622139 -0.042910 0.006145 -0.005354 10 H -0.004542 0.004508 -0.042910 0.606376 -0.005765 0.005752 11 H 0.000016 0.000045 0.006145 -0.005765 0.607463 -0.040050 12 H -0.000014 0.004564 -0.005354 0.005752 -0.040050 0.614365 13 H -0.000000 0.000004 0.005721 -0.000498 0.005853 -0.005405 14 H 0.000003 0.000008 -0.000475 0.004896 -0.005329 0.005892 15 H -0.000000 0.000001 0.000005 0.000006 0.004946 -0.000447 16 H 0.000000 -0.000001 0.000006 0.000005 -0.000436 0.005080 17 H 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000002 18 H 0.000000 -0.000000 0.000001 -0.000001 0.000003 0.000006 19 H 0.000000 0.000000 -0.000002 0.000000 0.000006 0.000003 13 14 15 16 17 18 1 C -0.002881 -0.002885 -0.038567 -0.038494 0.371705 0.377514 2 C -0.040248 -0.040491 0.376744 0.376587 -0.027222 -0.034716 3 C 0.372180 0.372644 -0.040293 -0.040271 0.004086 -0.004537 4 C -0.039731 -0.039630 -0.003398 -0.003606 -0.000128 0.000031 5 C -0.003543 -0.003348 0.000029 0.000025 0.000001 0.000001 6 C 0.000022 0.000075 -0.000001 0.000003 -0.000000 0.000000 7 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 8 H 0.000004 0.000008 0.000001 -0.000001 -0.000000 -0.000000 9 H 0.005721 -0.000475 0.000005 0.000006 0.000000 0.000001 10 H -0.000498 0.004896 0.000006 0.000005 0.000000 -0.000001 11 H 0.005853 -0.005329 0.004946 -0.000436 0.000002 0.000003 12 H -0.005405 0.005892 -0.000447 0.005080 0.000002 0.000006 13 H 0.618245 -0.040971 0.005970 -0.005488 -0.000034 -0.000392 14 H -0.040971 0.617784 -0.005500 0.005982 -0.000035 0.004880 15 H 0.005970 -0.005500 0.611880 -0.040138 -0.002707 -0.004505 16 H -0.005488 0.005982 -0.040138 0.612619 -0.002718 0.005261 17 H -0.000034 -0.000035 -0.002707 -0.002718 0.578162 -0.031331 18 H -0.000392 0.004880 -0.004505 0.005261 -0.031331 0.579526 19 H 0.004870 -0.000394 0.005258 -0.004507 -0.031338 -0.032909 19 1 C 0.377425 2 C -0.034695 3 C -0.004511 4 C 0.000032 5 C 0.000001 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000002 10 H 0.000000 11 H 0.000006 12 H 0.000003 13 H 0.004870 14 H -0.000394 15 H 0.005258 16 H -0.004507 17 H -0.031338 18 H -0.032909 19 H 0.579708 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000764 -0.000088 -0.000262 -0.000033 0.000003 0.000000 2 C -0.000088 -0.000412 0.000319 0.000234 -0.000051 -0.000005 3 C -0.000262 0.000319 0.004092 -0.005458 -0.000034 0.000540 4 C -0.000033 0.000234 -0.005458 0.031490 0.008605 -0.012759 5 C 0.000003 -0.000051 -0.000034 0.008605 -0.062824 -0.041262 6 C 0.000000 -0.000005 0.000540 -0.012759 -0.041262 1.191707 7 H -0.000000 -0.000000 -0.000002 0.000097 -0.000588 -0.006195 8 H -0.000000 0.000001 -0.000055 0.000841 -0.000170 -0.006915 9 H 0.000004 -0.000041 0.002023 -0.010481 0.012694 -0.030279 10 H -0.000001 0.000009 -0.001172 0.006747 0.005845 -0.010240 11 H 0.000019 -0.000181 0.002268 -0.006447 -0.001290 0.005521 12 H -0.000007 0.000060 -0.000382 0.001029 0.000754 -0.000434 13 H 0.000024 -0.000071 0.000094 0.000054 -0.000020 -0.000003 14 H 0.000024 -0.000042 0.000329 -0.000298 -0.000018 0.000004 15 H -0.000145 0.000116 -0.000165 0.000109 0.000004 -0.000004 16 H 0.000091 -0.000098 0.000026 -0.000015 0.000001 0.000001 17 H -0.000070 0.000015 0.000012 0.000001 -0.000000 -0.000000 18 H 0.000017 0.000002 -0.000010 -0.000002 0.000000 0.000000 19 H -0.000085 0.000027 0.000036 0.000002 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000000 -0.000000 0.000004 -0.000001 0.000019 -0.000007 2 C -0.000000 0.000001 -0.000041 0.000009 -0.000181 0.000060 3 C -0.000002 -0.000055 0.002023 -0.001172 0.002268 -0.000382 4 C 0.000097 0.000841 -0.010481 0.006747 -0.006447 0.001029 5 C -0.000588 -0.000170 0.012694 0.005845 -0.001290 0.000754 6 C -0.006195 -0.006915 -0.030279 -0.010240 0.005521 -0.000434 7 H -0.047278 0.002393 -0.000575 0.000880 -0.000044 0.000022 8 H 0.002393 -0.046759 -0.000427 0.000065 -0.000098 0.000055 9 H -0.000575 -0.000427 0.098599 -0.012368 0.000933 -0.001051 10 H 0.000880 0.000065 -0.012368 0.026592 -0.001168 0.000181 11 H -0.000044 -0.000098 0.000933 -0.001168 0.002525 -0.000544 12 H 0.000022 0.000055 -0.001051 0.000181 -0.000544 -0.000727 13 H -0.000000 -0.000000 0.000220 -0.000033 0.000005 -0.000003 14 H 0.000000 0.000000 0.000037 -0.000062 0.000069 -0.000020 15 H 0.000000 0.000000 -0.000004 0.000005 -0.000148 0.000022 16 H -0.000000 -0.000000 0.000006 -0.000001 0.000034 -0.000037 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000000 19 H 0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000024 0.000024 -0.000145 0.000091 -0.000070 0.000017 2 C -0.000071 -0.000042 0.000116 -0.000098 0.000015 0.000002 3 C 0.000094 0.000329 -0.000165 0.000026 0.000012 -0.000010 4 C 0.000054 -0.000298 0.000109 -0.000015 0.000001 -0.000002 5 C -0.000020 -0.000018 0.000004 0.000001 -0.000000 0.000000 6 C -0.000003 0.000004 -0.000004 0.000001 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000220 0.000037 -0.000004 0.000006 -0.000000 0.000000 10 H -0.000033 -0.000062 0.000005 -0.000001 0.000000 -0.000000 11 H 0.000005 0.000069 -0.000148 0.000034 -0.000001 0.000001 12 H -0.000003 -0.000020 0.000022 -0.000037 0.000000 -0.000000 13 H -0.000387 0.000049 -0.000007 0.000008 -0.000001 0.000001 14 H 0.000049 -0.000026 -0.000011 0.000001 -0.000001 0.000002 15 H -0.000007 -0.000011 0.000387 -0.000060 0.000021 -0.000007 16 H 0.000008 0.000001 -0.000060 0.000097 -0.000013 0.000001 17 H -0.000001 -0.000001 0.000021 -0.000013 0.000056 -0.000007 18 H 0.000001 0.000002 -0.000007 0.000001 -0.000007 -0.000011 19 H -0.000003 -0.000001 0.000005 -0.000008 0.000024 -0.000004 19 1 C -0.000085 2 C 0.000027 3 C 0.000036 4 C 0.000002 5 C -0.000000 6 C -0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000001 10 H 0.000000 11 H -0.000000 12 H 0.000000 13 H -0.000003 14 H -0.000001 15 H 0.000005 16 H -0.000008 17 H 0.000024 18 H -0.000004 19 H 0.000013 Mulliken charges and spin densities: 1 2 1 C -0.441342 0.000255 2 C -0.247001 -0.000209 3 C -0.247448 0.002201 4 C -0.252952 0.013714 5 C -0.260986 -0.078352 6 C -0.309478 1.089675 7 H 0.138930 -0.051291 8 H 0.138657 -0.051070 9 H 0.141282 0.059288 10 H 0.138698 0.015278 11 H 0.134889 0.001451 12 H 0.128946 -0.001081 13 H 0.126328 -0.000074 14 H 0.126894 0.000036 15 H 0.130717 0.000120 16 H 0.130091 0.000035 17 H 0.141555 0.000036 18 H 0.141168 -0.000017 19 H 0.141051 0.000005 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.017568 0.000280 2 C 0.013807 -0.000055 3 C 0.005774 0.002163 4 C 0.010883 0.014084 5 C 0.018995 -0.003785 6 C -0.031891 0.987313 APT charges: 1 1 C 0.090101 2 C 0.137783 3 C 0.108194 4 C 0.126774 5 C 0.109644 6 C -0.025623 7 H -0.008334 8 H 0.004231 9 H -0.053784 10 H -0.048476 11 H -0.050623 12 H -0.054104 13 H -0.056269 14 H -0.055173 15 H -0.058314 16 H -0.058779 17 H -0.044917 18 H -0.031098 19 H -0.031230 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017144 2 C 0.020689 3 C -0.003249 4 C 0.022046 5 C 0.007384 6 C -0.029727 Electronic spatial extent (au): = 1094.3548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1818 Y= -0.1168 Z= 0.0909 Tot= 0.2345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8128 YY= -40.6030 ZZ= -40.6038 XY= -0.6268 XZ= 0.1444 YZ= 0.5812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8063 YY= 0.4035 ZZ= 0.4027 XY= -0.6268 XZ= 0.1444 YZ= 0.5812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1005 YYY= 0.3327 ZZZ= 0.1308 XYY= 0.4523 XXY= -0.4618 XXZ= -0.6151 XZZ= -2.3789 YZZ= -0.6294 YYZ= 0.3833 XYZ= 1.8239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1311.0651 YYYY= -135.3918 ZZZZ= -78.6239 XXXY= -14.4928 XXXZ= -5.0031 YYYX= 0.5988 YYYZ= 1.7836 ZZZX= 0.1087 ZZZY= -0.0085 XXYY= -237.8011 XXZZ= -237.1048 YYZZ= -32.9472 XXYZ= 6.6551 YYXZ= 1.6735 ZZXY= -0.1533 N-N= 2.342973212450D+02 E-N=-1.014207285409D+03 KE= 2.339928296514D+02 Exact polarizability: 78.634 0.949 58.941 -1.033 1.643 53.718 Approx polarizability: 84.680 1.185 82.600 -1.480 2.353 78.746 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00028 0.31999 0.11418 0.10674 2 C(13) 0.00008 0.09424 0.03363 0.03143 3 C(13) -0.00061 -0.68348 -0.24388 -0.22798 4 C(13) 0.01644 18.47696 6.59304 6.16325 5 C(13) -0.02562 -28.80070 -10.27681 -9.60688 6 C(13) 0.11978 134.65852 48.04951 44.91725 7 H(1) -0.01510 -67.50277 -24.08667 -22.51650 8 H(1) -0.01500 -67.06218 -23.92946 -22.36954 9 H(1) 0.03121 139.49802 49.77636 46.53153 10 H(1) 0.00848 37.92371 13.53212 12.64999 11 H(1) -0.00048 -2.15794 -0.77001 -0.71981 12 H(1) -0.00040 -1.77893 -0.63477 -0.59339 13 H(1) 0.00018 0.78286 0.27934 0.26113 14 H(1) 0.00014 0.61115 0.21807 0.20386 15 H(1) 0.00008 0.36318 0.12959 0.12114 16 H(1) 0.00000 0.00441 0.00157 0.00147 17 H(1) 0.00001 0.05130 0.01830 0.01711 18 H(1) -0.00001 -0.02477 -0.00884 -0.00826 19 H(1) -0.00001 -0.02598 -0.00927 -0.00867 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001403 -0.000666 -0.000737 2 Atom 0.002400 -0.001229 -0.001170 3 Atom 0.004739 -0.002905 -0.001834 4 Atom 0.023221 -0.009824 -0.013396 5 Atom 0.007509 -0.007174 -0.000335 6 Atom -0.484114 -0.280085 0.764199 7 Atom 0.033845 -0.030754 -0.003091 8 Atom -0.067529 0.058663 0.008866 9 Atom 0.003805 0.000412 -0.004217 10 Atom 0.001105 0.005445 -0.006550 11 Atom 0.009657 -0.004592 -0.005065 12 Atom 0.006888 -0.003358 -0.003530 13 Atom 0.003805 -0.002018 -0.001787 14 Atom 0.003115 -0.001360 -0.001755 15 Atom 0.001876 -0.000917 -0.000959 16 Atom 0.001808 -0.000835 -0.000973 17 Atom 0.000808 -0.000391 -0.000417 18 Atom 0.000993 -0.000494 -0.000499 19 Atom 0.001015 -0.000514 -0.000500 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000268 0.000039 0.000003 2 Atom -0.000277 -0.000104 -0.000059 3 Atom 0.002188 -0.002397 -0.001749 4 Atom -0.011337 -0.007053 0.002621 5 Atom 0.011587 0.000150 -0.007579 6 Atom -0.118398 0.262478 -0.573722 7 Atom -0.059441 -0.028384 -0.002535 8 Atom 0.005039 0.015218 0.032896 9 Atom 0.011452 -0.005043 -0.007891 10 Atom 0.012361 0.005793 0.005886 11 Atom -0.004866 0.004920 -0.003120 12 Atom -0.005326 -0.004772 0.002194 13 Atom 0.001072 -0.000892 -0.000738 14 Atom 0.001797 0.001229 0.000455 15 Atom -0.000628 0.000550 -0.000187 16 Atom -0.000734 -0.000520 0.000111 17 Atom -0.000078 0.000002 -0.000007 18 Atom 0.000258 0.000212 0.000041 19 Atom 0.000216 -0.000240 -0.000066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.099 -0.035 -0.033 -0.0232 0.0384 0.9990 1 C(13) Bbb -0.0007 -0.094 -0.034 -0.031 -0.1256 0.9912 -0.0410 Bcc 0.0014 0.193 0.069 0.064 0.9918 0.1264 0.0181 Baa -0.0013 -0.173 -0.062 -0.058 0.0788 0.8631 0.4989 2 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.0137 -0.4994 0.8662 Bcc 0.0024 0.325 0.116 0.108 0.9968 -0.0751 -0.0276 Baa -0.0042 -0.566 -0.202 -0.189 -0.0544 0.8303 0.5547 3 C(13) Bbb -0.0021 -0.277 -0.099 -0.092 0.4253 -0.4833 0.7652 Bcc 0.0063 0.843 0.301 0.281 0.9034 0.2775 -0.3268 Baa -0.0149 -1.995 -0.712 -0.665 0.0875 -0.2976 0.9507 4 C(13) Bbb -0.0132 -1.775 -0.634 -0.592 0.3317 0.9086 0.2539 Bcc 0.0281 3.770 1.345 1.258 0.9393 -0.2931 -0.1782 Baa -0.0164 -2.204 -0.786 -0.735 -0.4027 0.8266 0.3932 5 C(13) Bbb 0.0016 0.218 0.078 0.073 0.4113 -0.2204 0.8845 Bcc 0.0148 1.986 0.709 0.662 0.8178 0.5179 -0.2512 Baa -0.5384 -72.247 -25.780 -24.099 0.8953 0.4451 0.0156 6 C(13) Bbb -0.5327 -71.487 -25.508 -23.845 -0.4065 0.8023 0.4372 Bcc 1.0711 143.734 51.288 47.944 0.1820 -0.3978 0.8992 Baa -0.0705 -37.607 -13.419 -12.544 0.5300 0.8092 0.2537 7 H(1) Bbb -0.0056 -2.998 -1.070 -1.000 0.1149 -0.3649 0.9239 Bcc 0.0761 40.606 14.489 13.545 0.8402 -0.4606 -0.2864 Baa -0.0705 -37.595 -13.415 -12.540 0.9812 0.0108 -0.1927 8 H(1) Bbb -0.0055 -2.912 -1.039 -0.971 0.1760 -0.4603 0.8702 Bcc 0.0759 40.507 14.454 13.512 0.0793 0.8877 0.4535 Baa -0.0113 -6.039 -2.155 -2.015 -0.3755 0.7410 0.5567 9 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 0.6377 -0.2294 0.7354 Bcc 0.0174 9.310 3.322 3.105 0.6726 0.6311 -0.3864 Baa -0.0099 -5.273 -1.882 -1.759 0.6839 -0.2954 -0.6671 10 H(1) Bbb -0.0086 -4.613 -1.646 -1.539 0.3900 -0.6247 0.6765 Bcc 0.0185 9.886 3.528 3.298 0.6165 0.7228 0.3121 Baa -0.0080 -4.251 -1.517 -1.418 -0.0300 0.6549 0.7551 11 H(1) Bbb -0.0050 -2.647 -0.945 -0.883 0.4264 0.6916 -0.5829 Bcc 0.0129 6.898 2.461 2.301 0.9040 -0.3045 0.3000 Baa -0.0057 -3.040 -1.085 -1.014 0.2095 0.8789 -0.4285 12 H(1) Bbb -0.0053 -2.854 -1.018 -0.952 0.4570 0.2994 0.8376 Bcc 0.0110 5.894 2.103 1.966 0.8645 -0.3713 -0.3389 Baa -0.0027 -1.419 -0.506 -0.473 -0.0450 0.7851 0.6177 13 H(1) Bbb -0.0015 -0.805 -0.287 -0.268 0.2480 -0.5902 0.7682 Bcc 0.0042 2.224 0.794 0.742 0.9677 0.1878 -0.1681 Baa -0.0021 -1.098 -0.392 -0.366 -0.0953 -0.3603 0.9279 14 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 -0.3804 0.8746 0.3006 Bcc 0.0040 2.157 0.770 0.720 0.9199 0.3244 0.2204 Baa -0.0011 -0.601 -0.214 -0.200 0.0070 0.6777 0.7353 15 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 0.2794 0.7047 -0.6522 Bcc 0.0021 1.131 0.404 0.377 0.9601 -0.2100 0.1844 Baa -0.0011 -0.574 -0.205 -0.191 0.2539 0.3604 0.8976 16 H(1) Bbb -0.0010 -0.542 -0.193 -0.181 0.1592 0.8998 -0.4063 Bcc 0.0021 1.115 0.398 0.372 0.9540 -0.2460 -0.1711 Baa -0.0004 -0.224 -0.080 -0.075 0.0172 0.2956 0.9552 17 H(1) Bbb -0.0004 -0.210 -0.075 -0.070 0.0624 0.9531 -0.2961 Bcc 0.0008 0.434 0.155 0.145 0.9979 -0.0647 0.0020 Baa -0.0005 -0.288 -0.103 -0.096 -0.0874 0.8888 -0.4498 18 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 -0.1954 0.4274 0.8827 Bcc 0.0011 0.569 0.203 0.190 0.9768 0.1650 0.1363 Baa -0.0006 -0.306 -0.109 -0.102 0.0000 0.7432 0.6691 19 H(1) Bbb -0.0005 -0.272 -0.097 -0.091 0.2071 -0.6546 0.7271 Bcc 0.0011 0.578 0.206 0.193 0.9783 0.1385 -0.1539 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0336 -0.0010 -0.0006 0.0004 1.4222 8.1713 Low frequencies --- 75.5422 97.0914 123.5911 Diagonal vibrational polarizability: 0.7534019 1.8107848 6.1055040 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 -- 75.5421 97.0913 123.5909 Red. masses -- 2.2755 1.4080 1.2496 Frc consts -- 0.0077 0.0078 0.0112 IR Inten -- 0.0901 0.0888 0.1159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.18 0.00 0.01 0.04 0.00 0.00 0.02 2 6 -0.00 -0.01 -0.09 0.00 0.00 0.07 0.00 -0.01 -0.06 3 6 0.00 -0.01 -0.11 -0.00 -0.01 -0.12 0.00 -0.00 0.02 4 6 -0.00 -0.01 -0.11 0.00 -0.02 -0.10 0.00 0.00 0.11 5 6 0.00 -0.00 -0.09 0.00 0.00 0.06 -0.00 0.00 -0.07 6 6 -0.00 0.01 0.20 -0.00 0.01 0.04 0.00 -0.00 -0.01 7 1 0.02 0.13 0.10 0.08 -0.16 0.51 0.10 -0.19 0.53 8 1 -0.04 -0.14 0.52 -0.12 0.24 -0.42 -0.14 0.23 -0.45 9 1 -0.11 -0.13 -0.18 -0.03 0.11 0.13 0.04 -0.17 -0.18 10 1 0.12 0.12 -0.20 0.05 -0.10 0.15 -0.03 0.13 -0.19 11 1 0.01 0.01 -0.10 0.05 -0.08 -0.14 -0.02 0.15 0.20 12 1 -0.01 -0.02 -0.10 -0.06 0.05 -0.15 0.02 -0.13 0.22 13 1 0.01 -0.00 -0.11 0.05 -0.12 -0.18 -0.06 -0.01 0.01 14 1 -0.01 -0.01 -0.11 -0.05 0.08 -0.20 0.05 0.01 0.01 15 1 -0.11 -0.13 -0.18 -0.04 0.14 0.15 0.00 -0.10 -0.12 16 1 0.11 0.10 -0.19 0.06 -0.11 0.17 0.00 0.08 -0.14 17 1 0.00 0.01 0.17 0.00 0.03 0.22 0.00 -0.00 -0.10 18 1 -0.10 -0.13 0.31 -0.07 0.15 -0.07 0.02 -0.12 0.12 19 1 0.11 0.17 0.29 0.07 -0.15 -0.05 -0.02 0.14 0.10 4 5 6 A A A Frequencies -- 133.4298 153.6410 249.5541 Red. masses -- 2.8326 2.0076 1.1144 Frc consts -- 0.0297 0.0279 0.0409 IR Inten -- 0.0416 0.0277 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.19 -0.02 0.00 -0.01 -0.08 -0.00 0.00 0.01 2 6 0.08 -0.05 0.01 -0.00 0.01 0.09 -0.00 -0.01 -0.08 3 6 -0.02 -0.18 0.03 0.00 0.02 0.17 0.00 0.00 0.04 4 6 -0.02 -0.18 0.01 0.00 -0.00 -0.14 -0.00 0.00 0.03 5 6 0.08 -0.04 -0.01 -0.00 -0.00 -0.14 -0.00 0.00 -0.00 6 6 -0.05 0.20 -0.01 -0.00 -0.00 0.09 0.00 -0.00 -0.00 7 1 0.03 0.40 -0.07 0.08 -0.05 0.39 0.00 -0.00 0.00 8 1 -0.23 0.21 0.01 -0.11 0.04 0.03 0.00 0.00 -0.01 9 1 0.18 -0.06 -0.01 -0.08 -0.12 -0.22 0.01 -0.03 -0.02 10 1 0.19 -0.02 -0.02 0.08 0.09 -0.23 -0.01 0.02 -0.02 11 1 -0.07 -0.17 0.02 -0.11 -0.16 -0.24 -0.01 0.01 0.04 12 1 -0.06 -0.17 0.01 0.12 0.13 -0.26 0.01 -0.01 0.04 13 1 -0.05 -0.16 0.04 0.09 0.22 0.30 -0.04 0.10 0.10 14 1 -0.06 -0.18 0.03 -0.09 -0.16 0.33 0.04 -0.08 0.11 15 1 0.19 -0.05 0.01 0.08 0.03 0.11 -0.01 -0.10 -0.14 16 1 0.17 -0.05 0.00 -0.09 -0.01 0.11 0.01 0.08 -0.16 17 1 0.07 0.36 -0.04 -0.00 -0.02 -0.09 0.00 0.04 0.58 18 1 -0.18 0.21 -0.02 0.09 0.06 -0.14 -0.30 0.35 -0.25 19 1 -0.19 0.21 -0.02 -0.07 -0.09 -0.13 0.29 -0.38 -0.20 7 8 9 A A A Frequencies -- 299.8418 367.8968 443.3445 Red. masses -- 2.5593 3.4875 1.4882 Frc consts -- 0.1356 0.2781 0.1723 IR Inten -- 0.5281 0.0744 27.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.07 0.00 -0.18 -0.05 0.00 0.07 -0.01 0.00 2 6 0.04 0.15 -0.01 -0.21 0.09 -0.01 0.00 0.07 -0.01 3 6 -0.03 0.09 -0.00 -0.10 0.12 -0.01 -0.08 -0.04 0.00 4 6 0.02 -0.09 0.01 0.11 -0.11 0.01 -0.07 -0.07 0.01 5 6 -0.04 -0.15 0.01 0.21 -0.10 0.00 0.02 0.05 -0.00 6 6 -0.18 0.07 0.00 0.17 0.05 0.01 0.03 0.05 -0.11 7 1 -0.08 0.35 -0.12 0.22 0.17 -0.05 0.09 -0.30 0.52 8 1 -0.44 0.14 -0.09 0.06 0.09 -0.06 0.22 -0.27 0.53 9 1 -0.01 -0.15 0.01 0.29 -0.11 -0.00 0.14 0.13 0.06 10 1 0.01 -0.14 -0.01 0.30 -0.09 -0.01 0.02 -0.03 0.07 11 1 0.10 -0.09 0.02 0.20 -0.10 0.02 -0.11 -0.06 0.02 12 1 0.11 -0.10 0.01 0.20 -0.11 0.00 -0.11 -0.06 0.01 13 1 -0.12 0.09 -0.00 -0.18 0.11 -0.02 -0.15 -0.04 -0.00 14 1 -0.12 0.09 0.00 -0.18 0.11 0.00 -0.14 -0.02 -0.01 15 1 0.00 0.14 -0.02 -0.29 0.09 -0.01 0.02 0.06 -0.01 16 1 -0.00 0.15 -0.00 -0.29 0.10 -0.00 0.02 0.06 -0.00 17 1 0.01 -0.28 0.02 -0.24 -0.13 0.01 -0.02 -0.12 0.01 18 1 0.34 -0.09 0.01 -0.12 -0.06 0.00 0.15 -0.02 0.00 19 1 0.34 -0.10 -0.00 -0.12 -0.06 0.00 0.15 -0.02 -0.00 10 11 12 A A A Frequencies -- 483.5362 734.0147 752.9859 Red. masses -- 2.0199 1.0826 1.1271 Frc consts -- 0.2783 0.3437 0.3765 IR Inten -- 15.9853 2.7426 1.4663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 6 -0.01 -0.08 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.06 3 6 0.11 0.08 -0.00 -0.01 -0.01 -0.03 0.01 0.00 -0.04 4 6 0.12 0.05 0.01 -0.01 0.01 -0.05 0.01 -0.01 0.03 5 6 -0.02 -0.10 0.01 0.01 -0.00 -0.04 -0.01 0.00 0.05 6 6 -0.13 0.05 -0.11 0.01 -0.01 0.02 -0.02 0.02 -0.02 7 1 0.05 -0.02 0.48 0.05 0.07 0.00 -0.07 -0.09 -0.00 8 1 -0.24 -0.22 0.48 -0.08 0.01 -0.00 0.11 -0.01 0.00 9 1 0.04 0.03 0.10 -0.09 0.29 0.15 0.06 -0.27 -0.13 10 1 -0.08 -0.17 0.08 0.06 -0.25 0.18 -0.03 0.24 -0.15 11 1 0.21 0.06 0.01 -0.00 0.41 0.21 0.13 -0.17 -0.07 12 1 0.22 0.03 0.02 -0.03 -0.36 0.27 -0.08 0.14 -0.09 13 1 0.18 0.06 -0.01 0.05 0.31 0.18 -0.10 0.25 0.12 14 1 0.20 0.07 -0.01 -0.06 -0.29 0.22 0.11 -0.22 0.15 15 1 -0.05 -0.07 0.01 -0.03 0.18 0.10 0.00 0.41 0.21 16 1 -0.05 -0.06 -0.01 0.03 -0.16 0.12 -0.01 -0.37 0.26 17 1 0.02 0.13 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.09 18 1 -0.19 0.02 -0.00 -0.03 -0.04 0.04 -0.18 -0.13 0.12 19 1 -0.19 0.02 0.00 0.04 0.04 0.03 0.16 0.15 0.10 13 14 15 A A A Frequencies -- 829.0786 897.1812 908.6922 Red. masses -- 1.2324 1.7555 1.6128 Frc consts -- 0.4991 0.8325 0.7846 IR Inten -- 0.6110 0.8346 0.8586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.03 0.09 0.01 0.03 0.11 -0.03 -0.02 2 6 0.00 0.01 0.05 -0.00 -0.08 0.01 0.01 -0.10 0.00 3 6 0.02 0.01 -0.07 -0.09 0.04 -0.05 -0.06 0.14 0.02 4 6 0.02 -0.04 -0.03 -0.09 0.10 0.03 -0.02 -0.07 -0.02 5 6 -0.01 0.02 0.07 0.03 -0.09 0.03 -0.01 0.01 -0.01 6 6 -0.04 0.03 -0.02 0.10 -0.02 -0.04 -0.02 0.04 0.02 7 1 -0.17 -0.21 -0.03 0.36 0.37 0.10 -0.18 -0.21 -0.05 8 1 0.24 0.01 -0.03 -0.33 -0.03 0.08 0.27 0.04 -0.05 9 1 -0.01 -0.24 -0.10 0.08 -0.16 -0.02 -0.01 0.03 0.01 10 1 0.09 0.23 -0.13 -0.22 0.01 -0.04 0.21 -0.03 0.02 11 1 0.25 0.10 0.07 0.01 -0.03 -0.05 -0.02 0.03 0.04 12 1 -0.15 -0.16 0.08 -0.23 0.21 -0.06 0.11 -0.15 0.04 13 1 0.15 0.26 0.10 -0.12 0.21 0.06 -0.08 0.02 -0.05 14 1 -0.13 -0.22 0.14 -0.04 -0.11 0.08 -0.16 0.22 -0.05 15 1 -0.19 -0.19 -0.09 -0.21 -0.10 -0.01 -0.05 -0.08 0.02 16 1 0.16 0.19 -0.12 0.11 -0.06 -0.01 -0.28 -0.09 0.01 17 1 -0.00 -0.01 -0.14 0.25 0.20 -0.11 0.46 0.41 0.03 18 1 0.23 0.15 -0.13 0.10 0.15 -0.09 -0.32 -0.01 0.01 19 1 -0.26 -0.18 -0.10 -0.21 -0.06 -0.04 -0.11 0.14 0.07 16 17 18 A A A Frequencies -- 976.1031 1031.1597 1052.9882 Red. masses -- 1.3902 3.4212 1.6062 Frc consts -- 0.7804 2.1433 1.0493 IR Inten -- 0.8987 0.0896 1.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.16 -0.15 0.00 0.02 -0.05 -0.02 2 6 -0.01 -0.01 0.04 0.22 0.11 -0.00 0.00 0.05 0.03 3 6 -0.02 -0.02 0.03 0.15 0.15 -0.02 -0.00 -0.04 -0.02 4 6 -0.03 0.07 -0.08 -0.19 -0.12 0.01 0.11 -0.07 0.02 5 6 0.01 -0.07 0.09 -0.06 -0.04 0.01 -0.01 0.15 -0.01 6 6 0.03 0.02 -0.04 0.10 0.02 -0.01 -0.02 -0.08 0.00 7 1 0.10 0.07 0.04 0.18 0.14 0.03 0.10 0.17 0.01 8 1 0.00 -0.01 0.03 0.01 0.02 0.02 -0.36 -0.07 0.04 9 1 -0.13 -0.28 -0.07 0.01 -0.06 -0.00 0.18 0.14 0.00 10 1 0.05 0.14 -0.10 -0.14 -0.03 0.00 -0.41 0.15 0.00 11 1 0.14 0.26 0.06 -0.25 -0.11 0.01 0.30 -0.10 0.00 12 1 -0.20 -0.12 0.10 -0.37 -0.12 0.01 -0.21 -0.01 -0.01 13 1 0.35 -0.12 -0.02 0.16 0.18 -0.00 0.05 0.02 0.02 14 1 -0.28 0.07 -0.04 0.03 0.16 -0.01 -0.39 -0.08 0.03 15 1 0.35 -0.13 -0.03 0.25 0.10 -0.01 0.01 -0.05 -0.03 16 1 -0.25 0.09 -0.04 0.16 0.15 -0.02 -0.25 0.14 -0.03 17 1 -0.07 -0.06 0.15 -0.03 0.02 0.02 0.17 0.15 0.05 18 1 -0.16 -0.15 0.11 -0.38 -0.13 0.01 -0.25 -0.06 0.02 19 1 0.31 0.17 0.07 -0.32 -0.09 0.03 -0.05 0.08 0.05 19 20 21 A A A Frequencies -- 1072.8098 1092.0324 1120.2662 Red. masses -- 2.3040 2.3799 1.5746 Frc consts -- 1.5623 1.6721 1.1643 IR Inten -- 0.3114 0.6783 0.6531 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 -0.01 -0.02 -0.02 -0.01 -0.02 0.08 -0.03 2 6 -0.19 0.02 0.01 0.03 0.01 0.01 0.01 -0.12 0.04 3 6 0.21 -0.00 -0.01 0.01 0.03 -0.01 -0.04 0.10 -0.04 4 6 -0.11 -0.10 0.01 -0.11 0.07 0.01 -0.03 -0.04 0.05 5 6 -0.02 -0.00 -0.01 0.24 0.03 -0.01 -0.05 -0.00 -0.07 6 6 0.02 -0.00 0.00 -0.17 -0.12 0.01 0.02 0.02 0.05 7 1 0.05 0.04 0.00 -0.23 -0.17 -0.04 -0.06 -0.06 -0.04 8 1 -0.02 -0.00 0.01 -0.27 -0.11 -0.02 0.12 0.05 -0.03 9 1 0.11 -0.00 0.00 0.56 -0.02 0.00 0.48 0.13 0.06 10 1 -0.07 -0.03 0.01 0.47 -0.02 0.02 -0.24 -0.14 0.06 11 1 -0.17 -0.11 0.00 -0.15 0.06 -0.01 0.33 -0.16 -0.02 12 1 -0.28 -0.08 0.01 -0.32 0.12 -0.02 -0.04 0.06 -0.04 13 1 0.44 -0.01 -0.00 0.10 0.07 0.01 0.23 0.16 0.01 14 1 0.35 -0.04 0.01 -0.02 0.02 0.00 -0.05 0.01 0.03 15 1 -0.39 0.02 -0.00 0.08 -0.02 -0.01 0.26 -0.20 -0.00 16 1 -0.44 0.06 -0.01 0.01 0.04 -0.01 0.12 -0.05 -0.03 17 1 0.08 0.06 0.01 -0.00 0.00 0.02 -0.24 -0.20 0.06 18 1 0.11 0.07 -0.01 -0.06 -0.03 0.01 0.18 -0.05 0.06 19 1 0.15 0.10 0.01 -0.01 0.01 0.01 0.30 0.03 -0.02 22 23 24 A A A Frequencies -- 1174.5916 1239.4872 1280.8766 Red. masses -- 2.0863 1.5602 1.3112 Frc consts -- 1.6959 1.4122 1.2675 IR Inten -- 0.9509 0.0839 3.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.02 -0.00 0.00 -0.10 0.02 -0.04 -0.03 2 6 0.00 -0.12 -0.03 0.00 -0.01 0.14 -0.04 0.05 0.03 3 6 -0.00 0.13 0.04 0.01 0.01 -0.11 -0.07 -0.02 -0.00 4 6 0.00 -0.13 -0.05 0.01 -0.01 0.08 -0.07 -0.01 -0.03 5 6 0.02 0.14 0.09 0.02 0.01 -0.01 -0.06 0.05 0.03 6 6 -0.00 -0.09 -0.06 -0.00 -0.00 -0.02 0.02 -0.04 -0.01 7 1 0.18 0.20 0.04 0.02 0.01 0.02 0.10 0.11 0.01 8 1 -0.40 -0.11 0.07 -0.02 -0.01 0.01 -0.11 -0.03 0.02 9 1 -0.35 -0.07 -0.08 -0.45 0.06 -0.01 0.28 -0.06 -0.02 10 1 0.17 0.29 -0.05 0.22 -0.03 0.01 0.22 0.08 -0.01 11 1 -0.16 0.04 0.05 -0.27 -0.16 -0.03 0.29 0.03 0.01 12 1 0.07 -0.24 0.05 0.12 0.14 -0.06 0.51 -0.10 0.02 13 1 -0.11 0.01 -0.04 -0.17 0.26 0.05 0.24 -0.03 0.00 14 1 0.09 0.21 -0.04 0.07 -0.21 0.08 0.48 -0.06 0.00 15 1 0.05 -0.02 0.04 -0.10 -0.29 -0.05 0.06 -0.03 -0.02 16 1 0.14 -0.19 0.03 0.08 0.25 -0.10 0.28 0.09 -0.02 17 1 -0.20 -0.16 -0.03 -0.03 -0.01 0.18 0.12 0.09 0.05 18 1 0.28 0.04 0.01 -0.19 -0.20 0.10 -0.15 -0.04 -0.01 19 1 0.15 -0.07 -0.05 0.25 0.20 0.05 -0.02 0.09 0.05 25 26 27 A A A Frequencies -- 1302.0634 1340.0316 1345.9774 Red. masses -- 1.2402 1.1261 1.0739 Frc consts -- 1.2389 1.1914 1.1463 IR Inten -- 0.8243 0.4053 0.3209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 -0.00 0.01 0.03 0.00 -0.01 -0.03 2 6 0.02 -0.01 0.05 0.01 -0.01 -0.01 -0.02 0.00 -0.04 3 6 0.03 0.00 0.04 0.01 -0.01 -0.08 -0.01 0.01 0.03 4 6 0.03 0.01 -0.09 0.00 0.01 0.01 0.00 -0.00 0.04 5 6 -0.01 -0.02 0.04 -0.03 0.01 0.05 0.02 -0.00 -0.00 6 6 -0.00 0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 7 1 -0.04 -0.03 -0.02 0.02 0.03 0.00 -0.02 -0.02 0.00 8 1 0.03 0.02 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 9 1 0.44 -0.11 0.01 0.29 -0.10 -0.00 -0.10 0.01 0.00 10 1 -0.37 0.08 -0.03 -0.08 0.08 -0.02 -0.06 0.00 0.00 11 1 -0.26 0.21 0.02 -0.54 0.02 -0.01 -0.16 -0.06 -0.00 12 1 -0.01 -0.16 0.05 0.54 -0.01 -0.01 0.12 0.06 -0.02 13 1 -0.40 -0.04 -0.01 0.15 0.13 0.01 0.54 -0.09 -0.01 14 1 0.08 0.06 -0.02 -0.28 -0.12 0.03 -0.43 0.08 -0.01 15 1 -0.42 -0.07 -0.01 0.19 0.01 -0.00 -0.38 0.10 0.01 16 1 0.23 0.06 -0.03 -0.32 -0.01 0.00 0.51 -0.10 0.02 17 1 -0.05 -0.03 0.11 -0.03 -0.02 -0.06 0.02 0.02 0.01 18 1 -0.09 -0.13 0.06 0.06 0.06 -0.02 -0.08 -0.04 0.00 19 1 0.14 0.11 0.02 -0.05 -0.08 -0.02 0.07 0.06 0.01 28 29 30 A A A Frequencies -- 1355.6668 1405.5305 1423.9977 Red. masses -- 1.3361 1.4851 1.6388 Frc consts -- 1.4467 1.7286 1.9579 IR Inten -- 0.5634 1.8982 0.5756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.00 2 6 0.09 -0.02 -0.01 -0.11 0.00 -0.00 -0.11 -0.00 0.00 3 6 0.06 -0.03 0.02 0.04 0.02 0.00 0.16 -0.01 -0.00 4 6 -0.04 0.03 0.02 0.10 0.01 0.01 -0.12 0.01 -0.00 5 6 -0.10 0.01 -0.01 -0.13 -0.01 -0.00 0.06 0.00 0.00 6 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.00 7 1 0.12 0.13 0.02 0.10 0.11 0.02 -0.01 -0.01 0.01 8 1 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.00 -0.01 9 1 0.18 -0.01 -0.00 0.30 -0.03 0.01 -0.11 0.01 -0.00 10 1 0.55 -0.05 0.02 0.49 -0.05 0.01 -0.18 0.03 -0.01 11 1 0.31 -0.05 -0.01 -0.30 0.02 -0.00 0.34 -0.03 -0.01 12 1 0.10 0.05 -0.00 -0.37 0.06 -0.00 0.37 -0.04 0.01 13 1 -0.17 -0.03 0.01 -0.14 0.00 -0.01 -0.46 0.03 0.00 14 1 -0.35 0.04 -0.01 -0.17 0.01 0.01 -0.46 0.03 -0.00 15 1 -0.48 0.03 0.01 0.36 -0.01 0.00 0.32 -0.02 0.01 16 1 -0.25 -0.01 0.00 0.38 -0.02 -0.00 0.32 -0.02 -0.01 17 1 -0.13 -0.11 0.01 0.12 0.11 -0.01 0.01 -0.02 0.00 18 1 0.00 -0.06 0.06 0.03 0.06 -0.07 -0.07 0.04 -0.03 19 1 0.04 -0.04 -0.05 0.03 0.07 0.06 -0.07 0.04 0.02 31 32 33 A A A Frequencies -- 1441.2663 1487.4411 1498.6375 Red. masses -- 1.2471 1.1681 1.0855 Frc consts -- 1.5263 1.5226 1.4364 IR Inten -- 1.2381 0.9022 0.9316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 4 6 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 5 6 0.01 0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.08 0.01 6 6 -0.00 -0.00 0.00 -0.10 -0.06 -0.00 0.03 0.01 0.00 7 1 -0.00 0.00 0.00 0.30 0.54 0.21 -0.08 -0.16 -0.05 8 1 0.01 0.00 -0.00 0.65 -0.05 -0.14 -0.20 0.02 0.02 9 1 -0.02 0.00 -0.00 0.01 0.18 0.12 0.03 0.52 0.37 10 1 -0.04 0.00 -0.00 -0.05 0.17 -0.14 0.09 0.48 -0.45 11 1 0.07 -0.00 -0.00 -0.01 -0.04 -0.03 -0.01 -0.12 -0.08 12 1 0.08 -0.01 0.00 -0.01 -0.05 0.03 -0.00 -0.10 0.10 13 1 -0.05 -0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.06 -0.04 14 1 -0.05 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.05 0.05 15 1 -0.06 0.02 0.01 -0.01 0.00 0.00 0.00 0.05 0.03 16 1 -0.06 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.04 -0.04 17 1 0.31 0.46 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.51 0.12 -0.20 -0.00 -0.01 0.01 -0.00 -0.01 0.01 19 1 0.52 0.15 0.17 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1515.1834 1519.4600 1529.9411 Red. masses -- 1.0728 1.0704 1.0411 Frc consts -- 1.4512 1.4561 1.4357 IR Inten -- 0.0392 0.5007 5.8025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.05 2 6 -0.00 0.03 -0.00 -0.01 -0.05 0.00 -0.00 -0.00 -0.02 3 6 -0.00 -0.06 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 4 6 0.01 0.03 -0.00 0.01 0.04 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.00 0.01 0.01 -0.01 -0.09 -0.07 -0.00 0.00 0.00 10 1 0.00 0.01 -0.01 -0.01 -0.09 0.08 0.00 0.00 -0.00 11 1 -0.03 -0.26 -0.18 -0.02 -0.30 -0.21 -0.01 -0.00 0.00 12 1 -0.02 -0.23 0.21 -0.02 -0.27 0.25 0.01 0.00 -0.00 13 1 0.03 0.44 0.31 0.01 0.08 0.06 0.03 -0.00 -0.00 14 1 0.02 0.39 -0.37 0.01 0.07 -0.07 -0.03 0.00 -0.00 15 1 -0.01 -0.26 -0.18 0.05 0.39 0.27 0.03 0.03 -0.00 16 1 -0.01 -0.23 0.22 0.05 0.35 -0.32 -0.03 -0.03 0.00 17 1 -0.01 -0.01 0.00 0.10 0.14 -0.01 0.01 0.05 0.71 18 1 0.01 0.05 -0.04 0.03 -0.23 0.20 0.46 -0.17 0.06 19 1 0.01 0.05 0.03 0.03 -0.26 -0.16 -0.46 0.17 0.04 37 38 39 A A A Frequencies -- 1531.8329 1542.4355 2927.3025 Red. masses -- 1.0766 1.0891 1.0728 Frc consts -- 1.4884 1.5266 5.4161 IR Inten -- 0.4226 3.3632 32.9694 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.02 -0.03 0.00 -0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.01 -0.06 0.00 -0.00 -0.00 -0.00 3 6 -0.01 0.04 -0.00 -0.01 -0.04 0.00 0.00 -0.00 0.00 4 6 0.00 0.05 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 5 6 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.06 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.09 -0.07 -0.00 0.05 0.04 -0.06 -0.54 0.83 10 1 -0.01 -0.08 0.08 0.00 0.04 -0.04 -0.00 -0.04 -0.09 11 1 -0.03 -0.34 -0.24 0.02 0.20 0.14 0.00 0.03 -0.04 12 1 -0.02 -0.30 0.29 0.01 0.17 -0.17 -0.00 -0.02 -0.02 13 1 -0.01 -0.22 -0.16 0.02 0.27 0.19 -0.00 0.01 -0.02 14 1 -0.00 -0.19 0.19 0.02 0.24 -0.23 -0.00 0.01 0.01 15 1 -0.04 0.01 0.02 -0.01 0.32 0.24 0.00 -0.00 0.00 16 1 -0.04 0.01 -0.02 -0.02 0.29 -0.28 0.00 0.00 0.00 17 1 -0.15 -0.22 0.02 -0.12 -0.18 0.01 0.00 -0.00 0.00 18 1 -0.06 0.33 -0.29 -0.04 0.28 -0.24 0.00 0.00 0.00 19 1 -0.06 0.37 0.24 -0.04 0.31 0.20 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 3011.3438 3019.2947 3025.8638 Red. masses -- 1.0585 1.0651 1.0704 Frc consts -- 5.6555 5.7210 5.7743 IR Inten -- 7.6045 1.1511 12.7711 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 -0.01 0.00 2 6 -0.00 -0.01 0.00 0.00 0.03 -0.00 0.00 0.05 -0.00 3 6 0.00 0.06 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 4 6 -0.00 -0.01 -0.00 -0.00 -0.05 -0.02 0.00 0.00 0.02 5 6 -0.00 -0.00 -0.01 0.00 0.02 0.03 -0.00 -0.03 -0.04 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 8 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 9 1 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.00 -0.03 0.03 10 1 0.00 0.04 0.04 -0.01 -0.25 -0.29 0.02 0.39 0.46 11 1 0.01 0.08 -0.13 0.01 0.19 -0.32 0.00 0.06 -0.09 12 1 0.01 0.11 0.13 0.03 0.45 0.54 -0.01 -0.11 -0.13 13 1 -0.02 -0.35 0.57 0.00 0.05 -0.08 -0.00 -0.08 0.13 14 1 -0.03 -0.42 -0.51 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 15 1 0.00 0.08 -0.13 -0.01 -0.16 0.27 -0.02 -0.27 0.44 16 1 0.00 0.09 0.12 -0.01 -0.20 -0.24 -0.02 -0.34 -0.42 17 1 0.03 -0.03 0.00 -0.02 0.01 -0.00 -0.03 0.03 -0.00 18 1 0.00 0.03 0.03 0.00 0.01 0.01 0.00 0.03 0.04 19 1 -0.00 0.02 -0.04 0.00 0.01 -0.01 0.00 0.02 -0.04 43 44 45 A A A Frequencies -- 3031.2278 3035.0262 3040.8887 Red. masses -- 1.0707 1.0980 1.0359 Frc consts -- 5.7964 5.9589 5.6438 IR Inten -- 85.1122 4.8849 41.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 2 6 -0.00 -0.03 -0.01 -0.00 -0.00 0.04 -0.00 0.00 -0.00 3 6 -0.00 -0.02 0.02 -0.00 -0.01 -0.07 0.00 0.01 0.00 4 6 -0.00 -0.04 0.00 -0.00 -0.01 0.03 0.00 0.00 -0.00 5 6 -0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 10 1 0.02 0.41 0.48 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 11 1 0.02 0.21 -0.34 0.01 0.19 -0.30 -0.00 -0.01 0.02 12 1 0.02 0.24 0.29 -0.00 -0.03 -0.03 -0.00 -0.01 -0.01 13 1 0.01 0.16 -0.25 -0.02 -0.28 0.43 -0.00 -0.03 0.05 14 1 0.00 0.04 0.06 0.03 0.41 0.46 -0.00 -0.05 -0.06 15 1 0.01 0.12 -0.20 0.01 0.21 -0.33 0.00 -0.02 0.04 16 1 0.01 0.23 0.28 -0.01 -0.15 -0.17 0.00 -0.02 -0.03 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.40 0.33 -0.02 18 1 -0.00 -0.05 -0.06 0.00 0.01 0.01 -0.04 -0.38 -0.46 19 1 -0.00 -0.03 0.05 -0.00 -0.03 0.05 -0.03 -0.31 0.51 46 47 48 A A A Frequencies -- 3055.2501 3072.9538 3105.5071 Red. masses -- 1.1035 1.1050 1.1028 Frc consts -- 6.0691 6.1480 6.2666 IR Inten -- 0.1115 89.1799 69.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.02 -0.00 -0.01 -0.09 2 6 -0.00 -0.01 -0.07 -0.00 -0.00 -0.04 -0.00 -0.00 -0.03 3 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.05 -0.00 -0.00 -0.01 4 6 -0.00 -0.00 0.05 0.00 0.00 -0.07 -0.00 -0.00 -0.00 5 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 0.03 -0.04 -0.00 -0.03 0.05 0.00 -0.00 0.00 10 1 -0.00 -0.11 -0.13 0.00 0.11 0.12 -0.00 0.01 0.01 11 1 0.02 0.26 -0.40 -0.02 -0.30 0.47 -0.00 -0.02 0.03 12 1 -0.01 -0.21 -0.24 0.02 0.29 0.32 0.00 0.02 0.02 13 1 -0.00 -0.07 0.10 -0.01 -0.20 0.30 0.00 -0.04 0.06 14 1 0.00 0.09 0.10 0.02 0.24 0.27 0.00 0.05 0.06 15 1 -0.02 -0.29 0.44 -0.00 -0.16 0.24 -0.01 -0.11 0.17 16 1 0.02 0.35 0.40 0.01 0.18 0.21 0.01 0.13 0.15 17 1 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 18 1 -0.01 -0.10 -0.11 -0.01 -0.10 -0.11 0.05 0.44 0.51 19 1 0.01 0.08 -0.12 0.01 0.08 -0.13 -0.04 -0.36 0.57 49 50 51 A A A Frequencies -- 3110.3303 3160.1919 3257.5445 Red. masses -- 1.1019 1.0511 1.1181 Frc consts -- 6.2804 6.1847 6.9904 IR Inten -- 44.0877 20.8584 20.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 -0.05 0.08 0.04 7 1 0.00 -0.00 -0.00 0.55 -0.30 -0.22 0.63 -0.32 -0.23 8 1 0.00 0.00 0.00 0.05 0.67 0.32 -0.06 -0.59 -0.29 9 1 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 -0.02 -0.02 11 1 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 13 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.03 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.67 -0.53 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.04 -0.22 -0.29 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.03 -0.17 0.31 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 118.051381 1552.305223 1611.816255 X 0.999998 0.001758 0.000278 Y -0.001764 0.999759 0.021899 Z -0.000240 -0.021900 0.999760 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73370 0.05580 0.05374 Rotational constants (GHZ): 15.28776 1.16262 1.11969 Zero-point vibrational energy 458659.8 (Joules/Mol) 109.62232 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.69 139.69 177.82 191.98 221.06 (Kelvin) 359.05 431.41 529.32 637.87 695.70 1056.08 1083.38 1192.86 1290.84 1307.41 1404.39 1483.61 1515.02 1543.53 1571.19 1611.81 1689.98 1783.35 1842.90 1873.38 1928.01 1936.56 1950.50 2022.24 2048.82 2073.66 2140.10 2156.21 2180.01 2186.16 2201.24 2203.97 2219.22 4211.74 4332.65 4344.09 4353.54 4361.26 4366.73 4375.16 4395.82 4421.30 4468.13 4475.07 4546.81 4686.88 Zero-point correction= 0.174694 (Hartree/Particle) Thermal correction to Energy= 0.183491 Thermal correction to Enthalpy= 0.184435 Thermal correction to Gibbs Free Energy= 0.141010 Sum of electronic and zero-point Energies= -236.238026 Sum of electronic and thermal Energies= -236.229230 Sum of electronic and thermal Enthalpies= -236.228286 Sum of electronic and thermal Free Energies= -236.271711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.142 30.158 91.396 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 27.182 Vibrational 113.365 24.196 23.600 Vibration 1 0.599 1.965 4.003 Vibration 2 0.603 1.951 3.512 Vibration 3 0.610 1.929 3.043 Vibration 4 0.613 1.920 2.896 Vibration 5 0.619 1.899 2.627 Vibration 6 0.662 1.764 1.734 Vibration 7 0.692 1.674 1.418 Vibration 8 0.740 1.538 1.089 Vibration 9 0.803 1.376 0.816 Vibration 10 0.840 1.287 0.701 Q Log10(Q) Ln(Q) Total Bot 0.138057D-64 -64.859940 -149.345532 Total V=0 0.311731D+16 15.493780 35.675747 Vib (Bot) 0.114985D-77 -77.939359 -179.462007 Vib (Bot) 1 0.272804D+01 0.435850 1.003582 Vib (Bot) 2 0.211493D+01 0.325296 0.749021 Vib (Bot) 3 0.165210D+01 0.218037 0.502049 Vib (Bot) 4 0.152655D+01 0.183712 0.423013 Vib (Bot) 5 0.131835D+01 0.120032 0.276384 Vib (Bot) 6 0.782246D+00 -0.106657 -0.245586 Vib (Bot) 7 0.634313D+00 -0.197697 -0.455213 Vib (Bot) 8 0.495573D+00 -0.304892 -0.702041 Vib (Bot) 9 0.388884D+00 -0.410179 -0.944473 Vib (Bot) 10 0.344831D+00 -0.462394 -1.064700 Vib (V=0) 0.259634D+03 2.414361 5.559272 Vib (V=0) 1 0.327348D+01 0.515010 1.185853 Vib (V=0) 2 0.267323D+01 0.427036 0.983287 Vib (V=0) 3 0.222611D+01 0.347546 0.800254 Vib (V=0) 4 0.210635D+01 0.323531 0.744957 Vib (V=0) 5 0.190999D+01 0.281030 0.647095 Vib (V=0) 6 0.142839D+01 0.154847 0.356548 Vib (V=0) 7 0.130768D+01 0.116503 0.268257 Vib (V=0) 8 0.120398D+01 0.080620 0.185635 Vib (V=0) 9 0.113343D+01 0.054394 0.125247 Vib (V=0) 10 0.110738D+01 0.044296 0.101995 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.308575D+08 7.489361 17.244892 Rotational 0.194548D+06 5.289027 12.178436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000395 -0.000000282 -0.000000459 2 6 0.000000145 0.000000051 0.000000347 3 6 -0.000000018 0.000000463 -0.000000126 4 6 0.000001554 -0.000001491 -0.000000593 5 6 -0.000001787 0.000001141 0.000002879 6 6 0.000002180 0.000000304 -0.000002968 7 1 -0.000000060 0.000000884 0.000001958 8 1 -0.000000834 -0.000000248 0.000001065 9 1 0.000000128 0.000000455 -0.000000557 10 1 0.000000079 0.000000823 -0.000001676 11 1 -0.000000038 -0.000000096 -0.000000027 12 1 -0.000000524 -0.000000455 0.000000713 13 1 0.000000112 0.000000390 0.000000021 14 1 -0.000000316 0.000000120 -0.000000782 15 1 -0.000000353 -0.000000486 -0.000000024 16 1 0.000000603 -0.000000416 0.000000101 17 1 -0.000000185 -0.000000703 -0.000000133 18 1 -0.000000392 -0.000000310 0.000000159 19 1 0.000000100 -0.000000145 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002968 RMS 0.000000903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002152 RMS 0.000000501 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 --- 0.00047 0.00198 0.00235 0.00272 0.00298 Eigenvalues --- 0.00636 0.03206 0.03494 0.03829 0.04014 Eigenvalues --- 0.04035 0.04111 0.04117 0.04433 0.04760 Eigenvalues --- 0.04769 0.07054 0.07389 0.07533 0.08039 Eigenvalues --- 0.09504 0.10413 0.10667 0.11398 0.12608 Eigenvalues --- 0.12808 0.13591 0.14048 0.15493 0.16275 Eigenvalues --- 0.17754 0.20666 0.23078 0.27618 0.28126 Eigenvalues --- 0.29067 0.29708 0.30944 0.32075 0.32201 Eigenvalues --- 0.32423 0.32631 0.33111 0.33381 0.33456 Eigenvalues --- 0.33637 0.33682 0.34055 0.34578 0.36305 Eigenvalues --- 0.36649 Angle between quadratic step and forces= 70.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R2 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R3 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 R4 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 R5 2.89901 0.00000 0.00000 0.00000 0.00000 2.89901 R6 2.07738 0.00000 0.00000 -0.00000 -0.00000 2.07738 R7 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 R8 2.89746 0.00000 0.00000 0.00000 0.00000 2.89746 R9 2.07963 -0.00000 0.00000 -0.00000 -0.00000 2.07963 R10 2.07950 0.00000 0.00000 0.00000 0.00000 2.07950 R11 2.90762 -0.00000 0.00000 0.00000 0.00000 2.90762 R12 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07656 R13 2.07873 0.00000 0.00000 0.00000 0.00000 2.07874 R14 2.81893 0.00000 0.00000 -0.00000 -0.00000 2.81893 R15 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 R16 2.07926 0.00000 0.00000 0.00000 0.00000 2.07926 R17 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R18 2.05341 0.00000 0.00000 0.00000 0.00000 2.05342 A1 1.94517 0.00000 0.00000 0.00000 0.00000 1.94517 A2 1.94051 -0.00000 0.00000 -0.00000 -0.00000 1.94051 A3 1.94060 -0.00000 0.00000 -0.00000 -0.00000 1.94060 A4 1.87920 -0.00000 0.00000 0.00000 0.00000 1.87920 A5 1.87922 -0.00000 0.00000 -0.00000 -0.00000 1.87922 A6 1.87602 0.00000 0.00000 0.00000 0.00000 1.87602 A7 1.97644 0.00000 0.00000 0.00000 0.00000 1.97644 A8 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A9 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A10 1.90606 -0.00000 0.00000 0.00000 0.00000 1.90606 A11 1.90605 -0.00000 0.00000 -0.00000 -0.00000 1.90604 A12 1.85026 0.00000 0.00000 0.00000 0.00000 1.85026 A13 1.98178 -0.00000 0.00000 -0.00001 -0.00001 1.98178 A14 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A15 1.90561 -0.00000 0.00000 -0.00000 -0.00000 1.90561 A16 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A17 1.90815 0.00000 0.00000 0.00001 0.00001 1.90816 A18 1.84927 -0.00000 0.00000 -0.00000 -0.00000 1.84927 A19 1.97960 0.00000 0.00000 0.00001 0.00001 1.97960 A20 1.91310 -0.00000 0.00000 -0.00001 -0.00001 1.91310 A21 1.90932 0.00000 0.00000 0.00000 0.00000 1.90932 A22 1.90353 -0.00000 0.00000 -0.00001 -0.00001 1.90353 A23 1.90194 -0.00000 0.00000 0.00000 0.00000 1.90194 A24 1.85198 0.00000 0.00000 -0.00000 -0.00000 1.85197 A25 1.98562 0.00000 0.00000 0.00000 0.00000 1.98563 A26 1.88892 -0.00000 0.00000 -0.00001 -0.00001 1.88891 A27 1.91339 -0.00000 0.00000 -0.00001 -0.00001 1.91339 A28 1.92185 0.00000 0.00000 0.00000 0.00000 1.92186 A29 1.91768 0.00000 0.00000 0.00001 0.00001 1.91769 A30 1.82972 -0.00000 0.00000 -0.00001 -0.00001 1.82971 A31 2.11504 0.00000 0.00000 0.00003 0.00003 2.11506 A32 2.10456 -0.00000 0.00000 -0.00000 -0.00000 2.10456 A33 2.05070 -0.00000 0.00000 -0.00001 -0.00001 2.05069 D1 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D2 -1.01042 0.00000 0.00000 -0.00001 -0.00001 -1.01042 D3 1.01050 0.00000 0.00000 -0.00001 -0.00001 1.01049 D4 -1.04484 -0.00000 0.00000 -0.00001 -0.00001 -1.04485 D5 1.08631 0.00000 0.00000 -0.00001 -0.00001 1.08631 D6 3.10723 0.00000 0.00000 -0.00001 -0.00001 3.10722 D7 1.04479 -0.00000 0.00000 -0.00001 -0.00001 1.04478 D8 -3.10724 0.00000 0.00000 -0.00001 -0.00001 -3.10725 D9 -1.08633 0.00000 0.00000 -0.00001 -0.00001 -1.08633 D10 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D11 -1.00764 0.00000 0.00000 -0.00000 -0.00000 -1.00764 D12 1.00715 -0.00000 0.00000 -0.00001 -0.00001 1.00715 D13 1.00760 0.00000 0.00000 -0.00000 -0.00000 1.00760 D14 -3.14121 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D15 -1.12642 -0.00000 0.00000 -0.00001 -0.00001 -1.12642 D16 -1.00848 0.00000 0.00000 -0.00000 -0.00000 -1.00848 D17 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12589 D18 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D19 3.13956 0.00000 0.00000 0.00001 0.00001 3.13957 D20 -1.01157 0.00000 0.00000 0.00000 0.00000 -1.01156 D21 1.01234 -0.00000 0.00000 -0.00000 -0.00000 1.01233 D22 1.00614 0.00000 0.00000 0.00001 0.00001 1.00615 D23 3.13819 0.00000 0.00000 0.00000 0.00000 3.13820 D24 -1.12109 -0.00000 0.00000 -0.00000 -0.00000 -1.12109 D25 -1.01102 0.00000 0.00000 0.00001 0.00001 -1.01101 D26 1.12104 -0.00000 0.00000 0.00000 0.00000 1.12104 D27 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D28 -3.11252 -0.00000 0.00000 -0.00002 -0.00002 -3.11255 D29 -0.97054 -0.00000 0.00000 -0.00002 -0.00002 -0.97057 D30 1.01575 -0.00000 0.00000 -0.00004 -0.00004 1.01571 D31 1.03329 0.00000 0.00000 -0.00001 -0.00001 1.03328 D32 -3.10791 0.00000 0.00000 -0.00002 -0.00002 -3.10793 D33 -1.12162 -0.00000 0.00000 -0.00003 -0.00003 -1.12165 D34 -0.98119 0.00000 0.00000 -0.00001 -0.00001 -0.98120 D35 1.16079 0.00000 0.00000 -0.00001 -0.00001 1.16078 D36 -3.13610 -0.00000 0.00000 -0.00002 -0.00002 -3.13612 D37 -2.72699 0.00000 0.00000 0.00008 0.00008 -2.72692 D38 0.59070 -0.00000 0.00000 0.00000 0.00000 0.59070 D39 1.43239 0.00000 0.00000 0.00008 0.00008 1.43248 D40 -1.53311 -0.00000 0.00000 0.00001 0.00001 -1.53310 D41 -0.57442 0.00000 0.00000 0.00008 0.00008 -0.57434 D42 2.74327 -0.00000 0.00000 0.00001 0.00001 2.74328 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.294660D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,17) 1.096 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1004 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5386 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4917 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1079 -DE/DX = 0.0 ! ! R16 R(5,10) 1.1003 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.45 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.183 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.1883 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.67 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.6716 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.4879 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2415 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.4576 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.4566 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.2093 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.2084 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.0121 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5478 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.2238 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.1833 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.3222 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.3292 -DE/DX = 0.0 ! ! A18 A(13,3,14) 105.9553 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.4226 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.6127 -DE/DX = 0.0 ! ! A21 A(3,4,12) 109.3957 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.0644 -DE/DX = 0.0 ! ! A23 A(5,4,12) 108.973 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.1105 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.7679 -DE/DX = 0.0 ! ! A26 A(4,5,9) 108.2269 -DE/DX = 0.0 ! ! A27 A(4,5,10) 109.6293 -DE/DX = 0.0 ! ! A28 A(6,5,9) 110.1141 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.8749 -DE/DX = 0.0 ! ! A30 A(9,5,10) 104.8351 -DE/DX = 0.0 ! ! A31 A(5,6,7) 121.1826 -DE/DX = 0.0 ! ! A32 A(5,6,8) 120.5826 -DE/DX = 0.0 ! ! A33 A(7,6,8) 117.4966 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -179.9986 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) -57.8926 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 57.8973 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -59.865 -DE/DX = 0.0 ! ! D5 D(18,1,2,15) 62.2411 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) 178.0309 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.8621 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) -178.0318 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -62.242 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9758 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -57.7335 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 57.7057 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 57.7312 -DE/DX = 0.0 ! ! D14 D(15,2,3,13) -179.978 -DE/DX = 0.0 ! ! D15 D(15,2,3,14) -64.5388 -DE/DX = 0.0 ! ! D16 D(16,2,3,4) -57.7817 -DE/DX = 0.0 ! ! D17 D(16,2,3,13) 64.5091 -DE/DX = 0.0 ! ! D18 D(16,2,3,14) 179.9483 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.8837 -DE/DX = 0.0 ! ! D20 D(2,3,4,11) -57.9585 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 58.0026 -DE/DX = 0.0 ! ! D22 D(13,3,4,5) 57.6474 -DE/DX = 0.0 ! ! D23 D(13,3,4,11) 179.8052 -DE/DX = 0.0 ! ! D24 D(13,3,4,12) -64.2337 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -57.9271 -DE/DX = 0.0 ! ! D26 D(14,3,4,11) 64.2307 -DE/DX = 0.0 ! ! D27 D(14,3,4,12) -179.8082 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -178.3345 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -55.608 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) 58.1982 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 59.2034 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -178.0701 -DE/DX = 0.0 ! ! D33 D(11,4,5,10) -64.2639 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) -56.218 -DE/DX = 0.0 ! ! D35 D(12,4,5,9) 66.5085 -DE/DX = 0.0 ! ! D36 D(12,4,5,10) -179.6853 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -156.2452 -DE/DX = 0.0 ! ! D38 D(4,5,6,8) 33.8443 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) 82.07 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) -87.8405 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) -32.9116 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) 157.1779 -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 0.922494D-01 0.234475D+00 0.782123D+00 x 0.616956D-02 0.156815D-01 0.523077D-01 y -0.332683D-01 -0.845596D-01 -0.282060D+00 z -0.858202D-01 -0.218133D+00 -0.727614D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.637643D+02 0.944890D+01 0.105133D+02 aniso 0.230644D+02 0.341779D+01 0.380280D+01 xx 0.627874D+02 0.930414D+01 0.103523D+02 yx 0.232141D+01 0.343998D+00 0.382750D+00 yy 0.539906D+02 0.800059D+01 0.890185D+01 zx 0.811799D+01 0.120296D+01 0.133848D+01 zy 0.679815D-01 0.100738D-01 0.112086D-01 zz 0.745148D+02 0.110420D+02 0.122858D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00280808 0.04254216 0.02477178 6 0.18974601 1.04494932 -2.68502400 6 2.92174961 1.39688817 -3.58864470 6 3.12429107 2.39871783 -6.29984105 6 5.86648940 2.75471980 -7.19864813 6 6.08021706 3.79909379 -9.80823837 1 7.76155408 3.48909650 -10.94196098 1 4.69669129 5.14330169 -10.51213398 1 6.84368403 4.01073620 -5.83821668 1 6.88221918 0.94456748 -7.07630707 1 2.14833318 1.10312526 -7.59640015 1 2.12558094 4.21638547 -6.44054865 1 3.90734117 2.69715793 -2.29916631 1 3.92694401 -0.41813440 -3.44863730 1 -0.79412650 -0.25454859 -3.97297553 1 -0.81473668 2.85822487 -2.82292128 1 -1.96979006 -0.18780231 0.61275178 1 0.93325083 -1.80105698 0.20738644 1 0.91253391 1.33511187 1.36628148 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.922494D-01 0.234475D+00 0.782123D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.922494D-01 0.234475D+00 0.782123D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.637643D+02 0.944890D+01 0.105133D+02 aniso 0.230644D+02 0.341779D+01 0.380280D+01 xx 0.639799D+02 0.948084D+01 0.105489D+02 yx 0.113514D+01 0.168210D+00 0.187159D+00 yy 0.565965D+02 0.838674D+01 0.933151D+01 zx -0.902416D+01 -0.133724D+01 -0.148788D+01 zy -0.668726D+01 -0.990950D+00 -0.110258D+01 zz 0.707165D+02 0.104791D+02 0.116596D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-31G(d)\C6H13(2)\BESSELMAN\08-Sep-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq\\C6H13 1-hexyl radical alt\\0,2\C,0.0020779354,-0.0257044084,-0.0 039769676\C,-0.0017581412,-0.0020433644,1.5279620213\C,1.4062989479,0. 0147772309,2.1366637567\C,1.410655019,0.0390937363,3.6697342537\C,2.82 42379212,0.0530578646,4.2772024604\C,2.8378143916,0.0370612646,5.76876 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NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 6 minutes 41.5 seconds. Elapsed time: 0 days 0 hours 6 minutes 42.7 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:31:07 2024.