Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379125/Gau-1254.inp" -scrdir="/scratch/webmo-13362/379125/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1255. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; --------------------- C10H9N naphthyl amine --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 C 5 B7 4 A6 3 D5 0 C 8 B8 5 A7 4 D6 0 C 9 B9 8 A8 5 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 N 10 B12 11 A11 4 D10 0 H 13 B13 10 A12 11 D11 0 H 13 B14 10 A13 11 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.34076 B2 1.34177 B3 1.34587 B4 1.34816 B5 1.34564 B6 1.10424 B7 1.34492 B8 1.34147 B9 1.34279 B10 1.34561 B11 1.10406 B12 1.37798 B13 1.01946 B14 1.01946 B15 1.10391 B16 1.10428 B17 1.10424 B18 1.10401 B19 1.10401 A1 119.8517 A2 120.6441 A3 119.45812 A4 119.65365 A5 120.89485 A6 119.24086 A7 120.60386 A8 120.7122 A9 121.03483 A10 120.22256 A11 120.85463 A12 114.54814 A13 114.56243 A14 119.79884 A15 118.55572 A16 118.45075 A17 119.98945 A18 120.01138 D1 0.0058 D2 -0.01639 D3 0.01498 D4 -179.98644 D5 -179.94083 D6 -0.03258 D7 -0.10759 D8 -179.99668 D9 0.04035 D10 -179.8326 D11 155.47793 D12 24.0642 D13 -179.80233 D14 179.9347 D15 -179.9981 D16 -179.98868 D17 179.99003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3408 estimate D2E/DX2 ! ! R2 R(1,6) 1.3417 estimate D2E/DX2 ! ! R3 R(1,20) 1.104 estimate D2E/DX2 ! ! R4 R(2,3) 1.3418 estimate D2E/DX2 ! ! R5 R(2,19) 1.104 estimate D2E/DX2 ! ! R6 R(3,4) 1.3459 estimate D2E/DX2 ! ! R7 R(3,18) 1.1042 estimate D2E/DX2 ! ! R8 R(4,5) 1.3482 estimate D2E/DX2 ! ! R9 R(4,11) 1.3456 estimate D2E/DX2 ! ! R10 R(5,6) 1.3456 estimate D2E/DX2 ! ! R11 R(5,8) 1.3449 estimate D2E/DX2 ! ! R12 R(6,7) 1.1042 estimate D2E/DX2 ! ! R13 R(8,9) 1.3415 estimate D2E/DX2 ! ! R14 R(8,17) 1.1043 estimate D2E/DX2 ! ! R15 R(9,10) 1.3428 estimate D2E/DX2 ! ! R16 R(9,16) 1.1039 estimate D2E/DX2 ! ! R17 R(10,11) 1.3438 estimate D2E/DX2 ! ! R18 R(10,13) 1.378 estimate D2E/DX2 ! ! R19 R(11,12) 1.1041 estimate D2E/DX2 ! ! R20 R(13,14) 1.0195 estimate D2E/DX2 ! ! R21 R(13,15) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8189 estimate D2E/DX2 ! ! A2 A(2,1,20) 120.0114 estimate D2E/DX2 ! ! A3 A(6,1,20) 120.1697 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8517 estimate D2E/DX2 ! ! A5 A(1,2,19) 119.9894 estimate D2E/DX2 ! ! A6 A(3,2,19) 120.1589 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6441 estimate D2E/DX2 ! ! A8 A(2,3,18) 118.4508 estimate D2E/DX2 ! ! A9 A(4,3,18) 120.9051 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4581 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.0348 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.507 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.6537 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.2409 estimate D2E/DX2 ! ! A15 A(6,5,8) 121.1055 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.5735 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.5316 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.8949 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.6039 estimate D2E/DX2 ! ! A20 A(5,8,17) 120.8404 estimate D2E/DX2 ! ! A21 A(9,8,17) 118.5557 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.7122 estimate D2E/DX2 ! ! A23 A(8,9,16) 119.4889 estimate D2E/DX2 ! ! A24 A(10,9,16) 119.7988 estimate D2E/DX2 ! ! A25 A(9,10,11) 118.4324 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.7118 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.8546 estimate D2E/DX2 ! ! A28 A(4,11,10) 121.5032 estimate D2E/DX2 ! ! A29 A(4,11,12) 120.2226 estimate D2E/DX2 ! ! A30 A(10,11,12) 118.2742 estimate D2E/DX2 ! ! A31 A(10,13,14) 114.5481 estimate D2E/DX2 ! ! A32 A(10,13,15) 114.5624 estimate D2E/DX2 ! ! A33 A(14,13,15) 111.9967 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0062 estimate D2E/DX2 ! ! D2 D(6,1,2,19) -179.9887 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 179.99 estimate D2E/DX2 ! ! D4 D(20,1,2,19) -0.0048 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0075 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9762 estimate D2E/DX2 ! ! D7 D(20,1,6,5) -179.9913 estimate D2E/DX2 ! ! D8 D(20,1,6,7) -0.0077 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0058 estimate D2E/DX2 ! ! D10 D(1,2,3,18) -179.9981 estimate D2E/DX2 ! ! D11 D(19,2,3,4) -179.9994 estimate D2E/DX2 ! ! D12 D(19,2,3,18) -0.0033 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0164 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9967 estimate D2E/DX2 ! ! D15 D(18,3,4,5) 179.9876 estimate D2E/DX2 ! ! D16 D(18,3,4,11) 0.0073 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.015 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.9408 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.9956 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0398 estimate D2E/DX2 ! ! D21 D(3,4,11,10) -179.9264 estimate D2E/DX2 ! ! D22 D(3,4,11,12) 0.0403 estimate D2E/DX2 ! ! D23 D(5,4,11,10) 0.0933 estimate D2E/DX2 ! ! D24 D(5,4,11,12) -179.9399 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0032 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.9864 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.9518 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.0315 estimate D2E/DX2 ! ! D29 D(4,5,8,9) -0.0326 estimate D2E/DX2 ! ! D30 D(4,5,8,17) 179.9242 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -179.9877 estimate D2E/DX2 ! ! D32 D(6,5,8,17) -0.031 estimate D2E/DX2 ! ! D33 D(5,8,9,10) -0.1076 estimate D2E/DX2 ! ! D34 D(5,8,9,16) 179.9295 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.9347 estimate D2E/DX2 ! ! D36 D(17,8,9,16) -0.0282 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.2349 estimate D2E/DX2 ! ! D38 D(8,9,10,13) 179.839 estimate D2E/DX2 ! ! D39 D(16,9,10,11) -179.8023 estimate D2E/DX2 ! ! D40 D(16,9,10,13) -0.1982 estimate D2E/DX2 ! ! D41 D(9,10,11,4) -0.2291 estimate D2E/DX2 ! ! D42 D(9,10,11,12) 179.8035 estimate D2E/DX2 ! ! D43 D(13,10,11,4) -179.8326 estimate D2E/DX2 ! ! D44 D(13,10,11,12) 0.2 estimate D2E/DX2 ! ! D45 D(9,10,13,14) -24.1166 estimate D2E/DX2 ! ! D46 D(9,10,13,15) -155.5303 estimate D2E/DX2 ! ! D47 D(11,10,13,14) 155.4779 estimate D2E/DX2 ! ! D48 D(11,10,13,15) 24.0642 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.340765 3 6 0 1.163735 0.000000 2.008637 4 6 0 2.335074 0.000117 1.345812 5 6 0 2.333990 -0.000100 -0.002345 6 6 0 1.164051 -0.000125 -0.667168 7 1 0 1.139243 -0.000526 -1.771127 8 6 0 3.507006 -0.001194 -0.660259 9 6 0 4.667473 -0.001405 0.012689 10 6 0 4.681608 0.001638 1.355396 11 6 0 3.506686 0.000051 2.007625 12 1 0 3.521361 -0.000773 3.111592 13 7 0 5.873653 -0.001907 2.046658 14 1 0 6.662983 -0.385412 1.527833 15 1 0 5.815244 -0.383539 2.990183 16 1 0 5.619593 -0.003491 -0.545957 17 1 0 3.536942 -0.002653 -1.764131 18 1 0 1.136738 -0.000032 3.112549 19 1 0 -0.956206 -0.000086 1.892595 20 1 0 -0.955991 -0.000166 -0.552195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340765 0.000000 3 C 2.321401 1.341765 0.000000 4 C 2.695141 2.335080 1.345872 0.000000 5 C 2.333991 2.692852 2.326703 1.348157 0.000000 6 C 1.341688 2.320949 2.675805 2.328816 1.345640 7 H 2.105889 3.313872 3.779844 3.338461 2.134482 8 C 3.568618 4.037721 3.551609 2.323306 1.344924 9 C 4.667491 4.852741 4.032368 2.686504 2.333532 10 C 4.873864 4.681631 3.578010 2.346554 2.711968 11 C 4.040718 3.569531 2.342951 1.345611 2.327057 12 H 4.699148 3.941550 2.602866 2.127265 3.332635 13 N 6.220017 5.915918 4.710071 3.607316 4.089942 14 H 6.846762 6.676741 5.533664 4.348857 4.607612 15 H 6.550218 6.056793 4.769388 3.868169 4.606667 16 H 5.646052 5.927862 5.136208 3.790365 3.330272 17 H 3.952484 4.706415 4.457118 3.334103 2.133305 18 H 3.313629 2.105087 1.104242 2.134799 3.337061 19 H 2.120436 1.104014 2.123115 3.336390 3.796866 20 H 1.104010 2.120664 3.324320 3.799150 3.335613 6 7 8 9 10 6 C 0.000000 7 H 1.104239 0.000000 8 C 2.342966 2.615402 0.000000 9 C 3.568778 3.953531 1.341471 0.000000 10 C 4.057583 4.724775 2.332930 1.342785 0.000000 11 C 3.555623 4.459120 2.667885 2.308073 1.343818 12 H 4.453755 5.432811 3.771879 3.304054 2.104852 13 N 5.435550 6.081950 3.595611 2.364720 1.377979 14 H 5.933357 6.445384 3.859476 2.534794 2.026176 15 H 5.929319 6.684442 4.335883 3.213857 2.026332 16 H 4.457192 4.644844 2.115678 1.103911 2.120138 17 H 2.614183 2.397710 1.104279 2.105989 3.322909 18 H 3.779815 4.883677 4.455587 4.698428 3.956475 19 H 3.323834 4.220637 5.141725 5.929572 5.663350 20 H 2.123157 2.424006 4.464306 5.651765 5.951591 11 12 13 14 15 11 C 0.000000 12 H 1.104065 0.000000 13 N 2.367289 2.582123 0.000000 14 H 3.215741 3.539213 1.019459 0.000000 15 H 2.538110 2.328765 1.019458 1.690306 0.000000 16 H 3.314388 4.216663 2.605034 2.352686 3.561882 17 H 3.771878 4.875748 4.470160 4.555838 5.285758 18 H 2.614863 2.384623 4.855357 5.761876 4.695792 19 H 4.464374 4.640535 6.831596 7.637641 6.870536 20 H 5.144722 5.785328 7.307399 7.907192 7.651473 16 17 18 19 20 16 H 0.000000 17 H 2.412754 0.000000 18 H 5.786248 5.435347 0.000000 19 H 7.013393 5.793103 2.422540 0.000000 20 H 6.575588 4.653520 4.220173 2.444790 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823839 0.334112 0.017490 2 6 0 2.587878 -0.985688 0.007529 3 6 0 1.324817 -1.438245 -0.006769 4 6 0 0.288463 -0.579572 -0.011358 5 6 0 0.526790 0.747313 -0.001116 6 6 0 1.795421 1.195775 0.013234 7 1 0 2.014122 2.278104 0.022035 8 6 0 -0.512091 1.601441 -0.004545 9 6 0 -1.772830 1.143312 -0.018643 10 6 0 -2.023018 -0.175894 -0.031775 11 6 0 -0.981285 -1.024777 -0.025608 12 1 0 -1.190025 -2.108904 -0.033104 13 7 0 -3.318094 -0.646512 -0.042928 14 1 0 -4.007292 0.000898 0.338076 15 1 0 -3.430163 -1.587819 0.332139 16 1 0 -2.611750 1.860829 -0.020045 17 1 0 -0.347301 2.693314 0.004875 18 1 0 1.157114 -2.529649 -0.014722 19 1 0 3.432001 -1.697229 0.011186 20 1 0 3.862047 0.709371 0.029428 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0780576 0.8946205 0.6936825 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.4063614839 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 1.75D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -441.198029175 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33633 -10.20779 -10.17359 -10.17161 -10.16811 Alpha occ. eigenvalues -- -10.16755 -10.16504 -10.16449 -10.16424 -10.16028 Alpha occ. eigenvalues -- -10.16017 -0.92756 -0.88913 -0.82377 -0.77896 Alpha occ. eigenvalues -- -0.74151 -0.70962 -0.63274 -0.60782 -0.60108 Alpha occ. eigenvalues -- -0.53168 -0.51539 -0.50327 -0.47129 -0.45038 Alpha occ. eigenvalues -- -0.43480 -0.41592 -0.41097 -0.40422 -0.39925 Alpha occ. eigenvalues -- -0.36426 -0.35789 -0.33140 -0.32486 -0.29790 Alpha occ. eigenvalues -- -0.27690 -0.22497 -0.18877 Alpha virt. eigenvalues -- -0.02132 0.02503 0.05488 0.08029 0.09705 Alpha virt. eigenvalues -- 0.11124 0.12528 0.14080 0.14369 0.17962 Alpha virt. eigenvalues -- 0.18213 0.19903 0.21161 0.25036 0.27697 Alpha virt. eigenvalues -- 0.31477 0.33152 0.34728 0.35486 0.37417 Alpha virt. eigenvalues -- 0.38900 0.41462 0.51097 0.51139 0.54351 Alpha virt. eigenvalues -- 0.54649 0.55052 0.56692 0.57013 0.57505 Alpha virt. eigenvalues -- 0.59225 0.60453 0.61239 0.62287 0.63292 Alpha virt. eigenvalues -- 0.63385 0.64106 0.64198 0.64808 0.65432 Alpha virt. eigenvalues -- 0.67999 0.68658 0.69222 0.70222 0.72328 Alpha virt. eigenvalues -- 0.78370 0.81367 0.82089 0.84023 0.84479 Alpha virt. eigenvalues -- 0.85353 0.86158 0.86395 0.87136 0.88885 Alpha virt. eigenvalues -- 0.89933 0.90674 0.97216 0.99162 1.00113 Alpha virt. eigenvalues -- 1.01538 1.03547 1.05755 1.08274 1.09885 Alpha virt. eigenvalues -- 1.13384 1.16901 1.18735 1.23643 1.24387 Alpha virt. eigenvalues -- 1.26274 1.26655 1.29882 1.34904 1.36349 Alpha virt. eigenvalues -- 1.41981 1.42202 1.46080 1.48730 1.49616 Alpha virt. eigenvalues -- 1.50950 1.51947 1.53109 1.53300 1.57409 Alpha virt. eigenvalues -- 1.62432 1.75351 1.83164 1.84767 1.89757 Alpha virt. eigenvalues -- 1.90325 1.91964 1.94054 1.95608 1.96674 Alpha virt. eigenvalues -- 1.99440 2.01034 2.03048 2.03469 2.06299 Alpha virt. eigenvalues -- 2.12151 2.12724 2.13885 2.20796 2.24087 Alpha virt. eigenvalues -- 2.25351 2.25855 2.27303 2.33323 2.35670 Alpha virt. eigenvalues -- 2.36847 2.39417 2.39638 2.43048 2.45902 Alpha virt. eigenvalues -- 2.48665 2.53511 2.54433 2.66092 2.69008 Alpha virt. eigenvalues -- 2.71202 2.75659 2.79929 2.81534 2.83353 Alpha virt. eigenvalues -- 2.88472 2.91183 2.96245 2.99187 3.06836 Alpha virt. eigenvalues -- 3.10305 3.19707 3.57359 3.70668 3.86344 Alpha virt. eigenvalues -- 4.13601 4.14457 4.15576 4.16832 4.17259 Alpha virt. eigenvalues -- 4.28351 4.39591 4.44518 4.57902 4.93588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908073 0.515342 -0.006697 -0.060423 0.023875 0.478667 2 C 0.515342 4.893932 0.482060 0.028172 -0.060740 -0.002877 3 C -0.006697 0.482060 5.312078 0.382755 -0.009260 -0.133725 4 C -0.060423 0.028172 0.382755 4.650840 0.489663 -0.005761 5 C 0.023875 -0.060740 -0.009260 0.489663 4.691823 0.391870 6 C 0.478667 -0.002877 -0.133725 -0.005761 0.391870 5.302541 7 H -0.049753 0.005613 0.000945 0.005101 -0.046816 0.354373 8 C 0.016310 -0.002214 0.036208 0.003737 0.395138 -0.174000 9 C -0.000800 0.000104 -0.000969 -0.064138 0.006982 0.017407 10 C 0.000105 -0.000627 0.014612 0.039749 -0.045925 -0.002022 11 C -0.001899 0.015144 -0.160189 0.381134 -0.028360 0.037679 12 H 0.000025 0.000455 -0.012332 -0.036872 0.005972 -0.000290 13 N 0.000000 0.000003 -0.000357 0.003533 0.001857 0.000003 14 H 0.000000 0.000000 0.000008 0.000040 -0.000084 -0.000002 15 H 0.000000 0.000000 0.000004 -0.000138 -0.000014 0.000000 16 H 0.000008 -0.000001 0.000028 0.001752 0.001875 -0.000350 17 H 0.000465 0.000021 -0.000306 0.005110 -0.040842 -0.011149 18 H 0.005586 -0.050649 0.353412 -0.045175 0.005662 0.000957 19 H -0.043286 0.349898 -0.035178 0.002169 0.001942 0.004810 20 H 0.350337 -0.043338 0.004763 0.001927 0.002265 -0.035303 7 8 9 10 11 12 1 C -0.049753 0.016310 -0.000800 0.000105 -0.001899 0.000025 2 C 0.005613 -0.002214 0.000104 -0.000627 0.015144 0.000455 3 C 0.000945 0.036208 -0.000969 0.014612 -0.160189 -0.012332 4 C 0.005101 0.003737 -0.064138 0.039749 0.381134 -0.036872 5 C -0.046816 0.395138 0.006982 -0.045925 -0.028360 0.005972 6 C 0.354373 -0.174000 0.017407 -0.002022 0.037679 -0.000290 7 H 0.622791 -0.011084 0.000536 0.000023 -0.000290 0.000005 8 C -0.011084 5.309634 0.461574 0.016899 -0.144001 0.000690 9 C 0.000536 0.461574 5.065798 0.511299 -0.037579 0.007349 10 C 0.000023 0.016899 0.511299 4.489819 0.467391 -0.052994 11 C -0.000290 -0.144001 -0.037579 0.467391 5.497354 0.338644 12 H 0.000005 0.000690 0.007349 -0.052994 0.338644 0.637664 13 N 0.000000 0.006106 -0.078435 0.288489 -0.065009 -0.009699 14 H 0.000000 0.000107 -0.010725 -0.023089 0.005848 -0.000148 15 H 0.000000 -0.000193 0.006627 -0.021077 -0.011156 0.007189 16 H -0.000025 -0.030916 0.337357 -0.043475 0.006412 -0.000274 17 H 0.007702 0.349491 -0.044580 0.003505 0.001420 0.000032 18 H 0.000032 -0.000293 0.000025 0.000466 -0.012171 0.008061 19 H -0.000263 0.000024 -0.000001 0.000007 -0.000365 -0.000026 20 H -0.006945 -0.000363 0.000008 -0.000002 0.000024 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000008 0.000465 0.005586 2 C 0.000003 0.000000 0.000000 -0.000001 0.000021 -0.050649 3 C -0.000357 0.000008 0.000004 0.000028 -0.000306 0.353412 4 C 0.003533 0.000040 -0.000138 0.001752 0.005110 -0.045175 5 C 0.001857 -0.000084 -0.000014 0.001875 -0.040842 0.005662 6 C 0.000003 -0.000002 0.000000 -0.000350 -0.011149 0.000957 7 H 0.000000 0.000000 0.000000 -0.000025 0.007702 0.000032 8 C 0.006106 0.000107 -0.000193 -0.030916 0.349491 -0.000293 9 C -0.078435 -0.010725 0.006627 0.337357 -0.044580 0.000025 10 C 0.288489 -0.023089 -0.021077 -0.043475 0.003505 0.000466 11 C -0.065009 0.005848 -0.011156 0.006412 0.001420 -0.012171 12 H -0.009699 -0.000148 0.007189 -0.000274 0.000032 0.008061 13 N 7.047841 0.311073 0.311405 -0.009805 -0.000179 -0.000012 14 H 0.311073 0.426466 -0.030607 0.006815 -0.000012 0.000000 15 H 0.311405 -0.030607 0.420975 -0.000094 0.000005 0.000001 16 H -0.009805 0.006815 -0.000094 0.625747 -0.006794 0.000000 17 H -0.000179 -0.000012 0.000005 -0.006794 0.612650 0.000004 18 H -0.000012 0.000000 0.000001 0.000000 0.000004 0.625648 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006949 20 H 0.000000 0.000000 0.000000 0.000000 -0.000024 -0.000265 19 20 1 C -0.043286 0.350337 2 C 0.349898 -0.043338 3 C -0.035178 0.004763 4 C 0.002169 0.001927 5 C 0.001942 0.002265 6 C 0.004810 -0.035303 7 H -0.000263 -0.006945 8 C 0.000024 -0.000363 9 C -0.000001 0.000008 10 C 0.000007 -0.000002 11 C -0.000365 0.000024 12 H -0.000026 0.000000 13 N 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 -0.000024 18 H -0.006949 -0.000265 19 H 0.617578 -0.006915 20 H -0.006915 0.619575 Mulliken charges: 1 1 C -0.135934 2 C -0.130296 3 C -0.227862 4 C 0.216825 5 C 0.213117 6 C -0.222828 7 H 0.118056 8 C -0.232854 9 C -0.177841 10 C 0.356847 11 C -0.290031 12 H 0.106550 13 N -0.806815 14 H 0.314309 15 H 0.317072 16 H 0.111740 17 H 0.123481 18 H 0.115657 19 H 0.116556 20 H 0.114254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021681 2 C -0.013741 3 C -0.112205 4 C 0.216825 5 C 0.213117 6 C -0.104773 8 C -0.109373 9 C -0.066101 10 C 0.356847 11 C -0.183481 13 N -0.175434 Electronic spatial extent (au): = 1612.2758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4964 Y= -0.1156 Z= 1.1690 Tot= 1.9024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2419 YY= -56.5730 ZZ= -67.4280 XY= 0.7038 XZ= -4.6725 YZ= -1.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8391 YY= 2.5079 ZZ= -8.3470 XY= 0.7038 XZ= -4.6725 YZ= -1.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6858 YYY= -3.7550 ZZZ= 1.0384 XYY= -7.5395 XXY= -2.2641 XXZ= 18.6682 XZZ= -3.3375 YZZ= -0.4958 YYZ= 1.6214 XYZ= 3.8290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.9069 YYYY= -494.5432 ZZZZ= -69.0180 XXXY= 3.0954 XXXZ= -72.7466 YYYX= 18.0118 YYYZ= -2.5511 ZZZX= -4.2798 ZZZY= -0.9430 XXYY= -311.3616 XXZZ= -296.1099 YYZZ= -109.2340 XXYZ= -13.5957 YYXZ= -5.9543 ZZXY= 2.1716 N-N= 5.644063614839D+02 E-N=-2.152850775426D+03 KE= 4.387052332947D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050482259 0.000003451 -0.058185232 2 6 -0.047196655 -0.000110902 0.056562133 3 6 -0.038412282 -0.000201706 0.067491352 4 6 0.005984435 0.001306065 0.029884544 5 6 -0.004576535 0.000140960 -0.030781388 6 6 -0.036210928 -0.000168277 -0.066252698 7 1 0.004015639 0.000020471 0.009535690 8 6 0.039919056 0.000621739 -0.063009883 9 6 0.044009041 0.001057233 -0.066006883 10 6 0.026816579 -0.005316268 0.047615427 11 6 0.025814866 0.000735531 0.066693245 12 1 -0.002694409 -0.000239673 -0.008670999 13 7 0.022960576 -0.001969475 0.010620363 14 1 -0.003690149 0.001809408 0.004905363 15 1 0.002210573 0.002307755 -0.005846840 16 1 -0.007168440 0.000034390 0.004867779 17 1 -0.003185743 -0.000161261 0.010116847 18 1 0.004100116 0.000076001 -0.009646148 19 1 0.008886394 0.000026663 -0.004202937 20 1 0.008900127 0.000027896 0.004310263 ------------------------------------------------------------------- Cartesian Forces: Max 0.067491352 RMS 0.027805986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.091738557 RMS 0.023817484 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01983 0.02569 0.02797 0.02800 0.02803 Eigenvalues --- 0.02820 0.02828 0.02831 0.02832 0.02833 Eigenvalues --- 0.02838 0.02846 0.02855 0.02862 0.02864 Eigenvalues --- 0.02867 0.04637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22299 0.22718 0.23517 Eigenvalues --- 0.24377 0.24755 0.24999 0.33213 0.33217 Eigenvalues --- 0.33218 0.33237 0.33242 0.33243 0.33253 Eigenvalues --- 0.44424 0.44425 0.46220 0.49381 0.49474 Eigenvalues --- 0.50343 0.52904 0.55830 0.56198 0.56268 Eigenvalues --- 0.56390 0.56405 0.56686 0.56902 RFO step: Lambda=-9.02571191D-02 EMin= 1.98307350D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.06078410 RMS(Int)= 0.00017554 Iteration 2 RMS(Cart)= 0.00017340 RMS(Int)= 0.00008050 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53368 0.07955 0.00000 0.09380 0.09364 2.62732 R2 2.53542 0.04765 0.00000 0.05653 0.05644 2.59186 R3 2.08628 -0.00986 0.00000 -0.01856 -0.01856 2.06771 R4 2.53557 0.04795 0.00000 0.05699 0.05692 2.59249 R5 2.08628 -0.00980 0.00000 -0.01845 -0.01845 2.06784 R6 2.54333 0.07949 0.00000 0.09846 0.09854 2.64187 R7 2.08671 -0.00975 0.00000 -0.01836 -0.01836 2.06836 R8 2.54765 0.09174 0.00000 0.11717 0.11748 2.66513 R9 2.54284 0.07663 0.00000 0.09495 0.09504 2.63787 R10 2.54289 0.07829 0.00000 0.09683 0.09690 2.63980 R11 2.54154 0.07970 0.00000 0.09799 0.09805 2.63959 R12 2.08671 -0.00962 0.00000 -0.01812 -0.01812 2.06859 R13 2.53501 0.04430 0.00000 0.05235 0.05226 2.58727 R14 2.08678 -0.01020 0.00000 -0.01922 -0.01922 2.06757 R15 2.53750 0.08413 0.00000 0.10023 0.10008 2.63758 R16 2.08609 -0.00865 0.00000 -0.01627 -0.01627 2.06982 R17 2.53945 0.05433 0.00000 0.06549 0.06543 2.60488 R18 2.60400 0.02344 0.00000 0.03188 0.03188 2.63588 R19 2.08638 -0.00870 0.00000 -0.01639 -0.01639 2.06999 R20 1.92650 -0.00604 0.00000 -0.00899 -0.00899 1.91751 R21 1.92650 -0.00640 0.00000 -0.00952 -0.00952 1.91697 A1 2.09123 0.00269 0.00000 0.00126 0.00105 2.09228 A2 2.09459 -0.00059 0.00000 0.00178 0.00188 2.09648 A3 2.09736 -0.00210 0.00000 -0.00304 -0.00293 2.09442 A4 2.09181 0.00504 0.00000 0.00746 0.00727 2.09908 A5 2.09421 -0.00169 0.00000 -0.00109 -0.00100 2.09321 A6 2.09717 -0.00335 0.00000 -0.00637 -0.00627 2.09090 A7 2.10564 0.00178 0.00000 0.00548 0.00554 2.11117 A8 2.06736 0.00314 0.00000 0.01006 0.01003 2.07739 A9 2.11019 -0.00492 0.00000 -0.01554 -0.01557 2.09462 A10 2.08494 -0.00720 0.00000 -0.01349 -0.01333 2.07161 A11 2.11246 0.01097 0.00000 0.01921 0.01892 2.13138 A12 2.08579 -0.00377 0.00000 -0.00573 -0.00559 2.08020 A13 2.08835 -0.00431 0.00000 -0.00642 -0.00627 2.08208 A14 2.08115 -0.00670 0.00000 -0.01341 -0.01329 2.06785 A15 2.11369 0.01101 0.00000 0.01983 0.01956 2.13325 A16 2.10441 0.00200 0.00000 0.00572 0.00574 2.11015 A17 2.06877 0.00297 0.00000 0.00977 0.00975 2.07852 A18 2.11001 -0.00497 0.00000 -0.01548 -0.01550 2.09452 A19 2.10493 0.00383 0.00000 0.00972 0.00974 2.11467 A20 2.10906 -0.00495 0.00000 -0.01450 -0.01451 2.09456 A21 2.06919 0.00111 0.00000 0.00478 0.00477 2.07396 A22 2.10683 0.00372 0.00000 0.00437 0.00419 2.11102 A23 2.08548 -0.00126 0.00000 -0.00027 -0.00018 2.08529 A24 2.09088 -0.00246 0.00000 -0.00410 -0.00401 2.08688 A25 2.06703 0.00195 0.00000 0.00070 0.00053 2.06756 A26 2.10682 -0.00386 0.00000 -0.00708 -0.00701 2.09980 A27 2.10931 0.00192 0.00000 0.00644 0.00650 2.11581 A28 2.12063 0.00097 0.00000 0.00435 0.00443 2.12506 A29 2.09828 -0.00318 0.00000 -0.01075 -0.01078 2.08750 A30 2.06427 0.00221 0.00000 0.00639 0.00635 2.07063 A31 1.99924 0.00214 0.00000 0.00710 0.00709 2.00633 A32 1.99949 0.00184 0.00000 0.00613 0.00612 2.00561 A33 1.95471 -0.00239 0.00000 -0.00717 -0.00719 1.94752 D1 0.00011 0.00001 0.00000 0.00005 0.00004 0.00015 D2 -3.14140 -0.00001 0.00000 -0.00010 -0.00010 -3.14150 D3 3.14142 0.00002 0.00000 0.00016 0.00017 3.14158 D4 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D5 -0.00013 -0.00001 0.00000 -0.00005 -0.00005 -0.00018 D6 3.14118 0.00002 0.00000 0.00015 0.00016 3.14133 D7 -3.14144 -0.00002 0.00000 -0.00017 -0.00017 3.14157 D8 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D9 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D10 -3.14156 -0.00001 0.00000 -0.00005 -0.00004 3.14158 D11 -3.14158 0.00002 0.00000 0.00011 0.00011 -3.14147 D12 -0.00006 0.00001 0.00000 0.00010 0.00010 0.00005 D13 -0.00029 0.00000 0.00000 0.00003 0.00004 -0.00025 D14 -3.14153 0.00013 0.00000 0.00089 0.00089 -3.14064 D15 3.14138 0.00001 0.00000 0.00004 0.00005 3.14142 D16 0.00013 0.00013 0.00000 0.00090 0.00090 0.00103 D17 0.00026 0.00000 0.00000 -0.00004 -0.00005 0.00022 D18 -3.14056 -0.00005 0.00000 -0.00033 -0.00033 -3.14089 D19 3.14152 -0.00013 0.00000 -0.00087 -0.00087 3.14065 D20 0.00069 -0.00017 0.00000 -0.00116 -0.00115 -0.00046 D21 -3.14031 -0.00008 0.00000 -0.00061 -0.00062 -3.14093 D22 0.00070 -0.00026 0.00000 -0.00181 -0.00182 -0.00112 D23 0.00163 0.00005 0.00000 0.00025 0.00024 0.00187 D24 -3.14054 -0.00013 0.00000 -0.00095 -0.00096 -3.14151 D25 -0.00006 0.00001 0.00000 0.00005 0.00005 0.00000 D26 -3.14136 -0.00002 0.00000 -0.00016 -0.00016 -3.14152 D27 3.14075 0.00004 0.00000 0.00032 0.00033 3.14108 D28 -0.00055 0.00001 0.00000 0.00011 0.00012 -0.00043 D29 -0.00057 0.00008 0.00000 0.00056 0.00056 -0.00001 D30 3.14027 0.00010 0.00000 0.00065 0.00065 3.14091 D31 -3.14138 0.00005 0.00000 0.00028 0.00028 -3.14110 D32 -0.00054 0.00006 0.00000 0.00037 0.00037 -0.00017 D33 -0.00188 0.00015 0.00000 0.00101 0.00100 -0.00088 D34 3.14036 0.00035 0.00000 0.00234 0.00233 -3.14050 D35 3.14045 0.00014 0.00000 0.00092 0.00092 3.14137 D36 -0.00049 0.00034 0.00000 0.00226 0.00225 0.00175 D37 0.00410 -0.00025 0.00000 -0.00188 -0.00188 0.00222 D38 3.13878 0.00132 0.00000 0.00892 0.00888 -3.13552 D39 -3.13814 -0.00046 0.00000 -0.00322 -0.00321 -3.14135 D40 -0.00346 0.00112 0.00000 0.00759 0.00755 0.00409 D41 -0.00400 0.00018 0.00000 0.00128 0.00127 -0.00272 D42 3.13816 0.00035 0.00000 0.00246 0.00247 3.14064 D43 -3.13867 -0.00138 0.00000 -0.00949 -0.00954 3.13498 D44 0.00349 -0.00120 0.00000 -0.00830 -0.00834 -0.00485 D45 -0.42091 -0.00077 0.00000 -0.00558 -0.00557 -0.42648 D46 -2.71452 -0.00123 0.00000 -0.00827 -0.00827 -2.72279 D47 2.71360 0.00085 0.00000 0.00547 0.00547 2.71907 D48 0.42000 0.00038 0.00000 0.00278 0.00277 0.42277 Item Value Threshold Converged? Maximum Force 0.091739 0.000450 NO RMS Force 0.023817 0.000300 NO Maximum Displacement 0.192703 0.001800 NO RMS Displacement 0.060814 0.001200 NO Predicted change in Energy=-4.732207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087862 0.003980 -0.032568 2 6 0 -0.087002 0.002658 1.357748 3 6 0 1.098286 -0.000177 2.048510 4 6 0 2.323308 -0.001709 1.374882 5 6 0 2.320562 -0.000591 -0.035439 6 6 0 1.100958 0.002265 -0.716574 7 1 0 1.085213 0.003087 -1.811109 8 6 0 3.547040 -0.002993 -0.703888 9 6 0 4.729770 -0.006349 -0.014218 10 6 0 4.746948 -0.006420 1.381422 11 6 0 3.543297 -0.005716 2.053230 12 1 0 3.553418 -0.006689 3.148575 13 7 0 5.959697 -0.002549 2.070495 14 1 0 6.746907 -0.380517 1.553716 15 1 0 5.917218 -0.376921 3.012349 16 1 0 5.675693 -0.007129 -0.566404 17 1 0 3.574119 -0.002838 -1.797663 18 1 0 1.075226 -0.001164 3.142793 19 1 0 -1.034959 0.003935 1.904340 20 1 0 -1.034652 0.006234 -0.581046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390317 0.000000 3 C 2.395381 1.371884 0.000000 4 C 2.791897 2.410375 1.398018 0.000000 5 C 2.408430 2.781608 2.415947 1.410325 0.000000 6 C 1.371554 2.390410 2.765086 2.422466 1.396920 7 H 2.130567 3.378719 3.859642 3.418106 2.163124 8 C 3.696381 4.178114 3.684033 2.412221 1.396810 9 C 4.817678 5.008359 4.176429 2.778611 2.409308 10 C 5.037347 4.834016 3.709148 2.423653 2.809783 11 C 4.187596 3.696327 2.445022 1.395903 2.420257 12 H 4.835153 4.057068 2.690327 2.158514 3.414369 13 N 6.402804 6.088564 4.861462 3.702324 4.204554 14 H 7.026963 6.847448 5.682993 4.443390 4.718294 15 H 6.743708 6.239586 4.928796 3.967149 4.729331 16 H 5.788236 6.075452 5.271668 3.873901 3.396892 17 H 4.065183 4.833265 4.574145 3.410216 2.162601 18 H 3.381674 2.130064 1.094527 2.164074 3.413506 19 H 2.156063 1.094252 2.138115 3.399753 3.875860 20 H 1.094186 2.158003 3.385857 3.886079 3.399293 6 7 8 9 10 6 C 0.000000 7 H 1.094649 0.000000 8 C 2.446120 2.699364 0.000000 9 C 3.696167 4.063460 1.369126 0.000000 10 C 4.206531 4.858050 2.405890 1.395745 0.000000 11 C 3.692816 4.579888 2.757122 2.383706 1.378442 12 H 4.577555 5.539910 3.852470 3.374472 2.132450 13 N 5.601350 6.231171 3.676700 2.420489 1.394847 14 H 6.097334 6.597272 3.934267 2.582105 2.041928 15 H 6.102868 6.838014 4.423571 3.272226 2.041256 16 H 4.577209 4.756249 2.133093 1.095300 2.157914 17 H 2.699130 2.488949 1.094110 2.125140 3.388528 18 H 3.859454 4.953914 4.572398 4.829331 4.072346 19 H 3.381026 4.277814 5.272345 6.075613 5.805515 20 H 2.139910 2.450896 4.583347 5.792237 6.105599 11 12 13 14 15 11 C 0.000000 12 H 1.095393 0.000000 13 N 2.416464 2.636751 0.000000 14 H 3.263910 3.589108 1.014702 0.000000 15 H 2.587123 2.396493 1.014419 1.678096 0.000000 16 H 3.377810 4.278449 2.652154 2.404544 3.605905 17 H 3.851017 4.946283 4.544627 4.630440 5.363419 18 H 2.697878 2.478205 5.000789 5.902292 4.858302 19 H 4.580687 4.754097 6.996633 7.799243 7.050213 20 H 5.281777 5.912751 7.480085 8.078332 7.835036 16 17 18 19 20 16 H 0.000000 17 H 2.435700 0.000000 18 H 5.909525 5.536477 0.000000 19 H 7.151053 5.911724 2.446768 0.000000 20 H 6.710374 4.766655 4.280025 2.485387 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914219 0.355260 0.015712 2 6 0 2.670680 -1.013531 0.006621 3 6 0 1.383048 -1.486718 -0.006149 4 6 0 0.294460 -0.609556 -0.010359 5 6 0 0.543346 0.778602 -0.000898 6 6 0 1.863085 1.236319 0.012081 7 1 0 2.069647 2.311276 0.019590 8 6 0 -0.547588 1.650914 -0.004289 9 6 0 -1.832517 1.178351 -0.016507 10 6 0 -2.093039 -0.192824 -0.027033 11 6 0 -1.025184 -1.064468 -0.022170 12 1 0 -1.226351 -2.141205 -0.029484 13 7 0 -3.407349 -0.659516 -0.046738 14 1 0 -4.096001 -0.015433 0.328143 15 1 0 -3.533658 -1.596484 0.320933 16 1 0 -2.667495 1.887211 -0.019922 17 1 0 -0.383330 2.732596 0.003504 18 1 0 1.214736 -2.568204 -0.013149 19 1 0 3.508642 -1.717234 0.009598 20 1 0 3.942186 0.729994 0.025899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9037268 0.8411679 0.6526629 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 548.6690039082 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.49D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000033 -0.000765 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -441.241944440 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011991001 0.000032525 -0.019336111 2 6 -0.010212741 -0.000078565 0.018743336 3 6 -0.015057149 -0.000127273 0.018160274 4 6 0.003657842 0.000978487 0.007083231 5 6 -0.002440384 0.000092615 -0.008348413 6 6 -0.013354051 -0.000073945 -0.017421333 7 1 0.002613085 0.000006872 0.004198203 8 6 0.014846567 0.000518802 -0.015421351 9 6 0.011045428 0.000881319 -0.023159160 10 6 0.003640096 -0.004719619 0.017246969 11 6 0.010082688 0.000447407 0.018909850 12 1 -0.001857522 -0.000209787 -0.004035740 13 7 0.005123987 0.001032979 0.000895729 14 1 -0.001601940 0.000425774 0.001367420 15 1 0.000267208 0.000829236 -0.001833859 16 1 -0.003385071 0.000008650 0.002754988 17 1 -0.002023323 -0.000131175 0.004211548 18 1 0.002563688 0.000061241 -0.004238139 19 1 0.004004652 0.000014494 -0.002174219 20 1 0.004077941 0.000009962 0.002396779 ------------------------------------------------------------------- Cartesian Forces: Max 0.023159160 RMS 0.008417797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024283125 RMS 0.006094898 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.39D-02 DEPred=-4.73D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0235D-01 Trust test= 9.28D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01983 0.02569 0.02797 0.02800 0.02803 Eigenvalues --- 0.02820 0.02828 0.02831 0.02832 0.02833 Eigenvalues --- 0.02838 0.02846 0.02855 0.02862 0.02864 Eigenvalues --- 0.02867 0.04569 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.22000 0.22290 0.22725 0.23537 Eigenvalues --- 0.24376 0.24751 0.24989 0.33056 0.33215 Eigenvalues --- 0.33218 0.33228 0.33238 0.33242 0.33251 Eigenvalues --- 0.44419 0.44425 0.46772 0.49555 0.49739 Eigenvalues --- 0.50674 0.53129 0.55749 0.55882 0.56224 Eigenvalues --- 0.56312 0.56413 0.56816 0.62689 RFO step: Lambda=-1.11596044D-03 EMin= 1.98305376D-02 Quartic linear search produced a step of 0.41075. Iteration 1 RMS(Cart)= 0.02608424 RMS(Int)= 0.00031781 Iteration 2 RMS(Cart)= 0.00040396 RMS(Int)= 0.00012638 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62732 0.02268 0.03846 0.00636 0.04473 2.67205 R2 2.59186 0.00927 0.02318 -0.00686 0.01628 2.60814 R3 2.06771 -0.00473 -0.00763 -0.01030 -0.01792 2.04979 R4 2.59249 0.00889 0.02338 -0.00797 0.01537 2.60786 R5 2.06784 -0.00456 -0.00758 -0.00963 -0.01721 2.05063 R6 2.64187 0.02060 0.04048 0.00157 0.04209 2.68396 R7 2.06836 -0.00429 -0.00754 -0.00858 -0.01612 2.05223 R8 2.66513 0.02316 0.04825 0.00037 0.04872 2.71385 R9 2.63787 0.01862 0.03904 -0.00165 0.03743 2.67530 R10 2.63980 0.01949 0.03980 -0.00049 0.03935 2.67915 R11 2.63959 0.02056 0.04027 0.00125 0.04149 2.68107 R12 2.06859 -0.00423 -0.00744 -0.00844 -0.01588 2.05270 R13 2.58727 0.00767 0.02147 -0.00866 0.01276 2.60003 R14 2.06757 -0.00426 -0.00789 -0.00800 -0.01589 2.05168 R15 2.63758 0.02428 0.04111 0.00767 0.04877 2.68635 R16 2.06982 -0.00431 -0.00668 -0.00973 -0.01641 2.05340 R17 2.60488 0.01062 0.02688 -0.00764 0.01927 2.62415 R18 2.63588 0.00352 0.01309 -0.00651 0.00658 2.64246 R19 2.06999 -0.00405 -0.00673 -0.00857 -0.01530 2.05469 R20 1.91751 -0.00210 -0.00369 -0.00199 -0.00569 1.91182 R21 1.91697 -0.00201 -0.00391 -0.00143 -0.00535 1.91163 A1 2.09228 0.00064 0.00043 -0.00047 -0.00016 2.09213 A2 2.09648 -0.00034 0.00077 -0.00126 -0.00042 2.09605 A3 2.09442 -0.00030 -0.00121 0.00173 0.00058 2.09500 A4 2.09908 0.00160 0.00299 0.00251 0.00539 2.10446 A5 2.09321 -0.00069 -0.00041 -0.00168 -0.00204 2.09117 A6 2.09090 -0.00091 -0.00258 -0.00083 -0.00335 2.08755 A7 2.11117 0.00008 0.00227 -0.00172 0.00059 2.11176 A8 2.07739 0.00251 0.00412 0.01634 0.02044 2.09783 A9 2.09462 -0.00259 -0.00640 -0.01462 -0.02103 2.07359 A10 2.07161 -0.00184 -0.00548 -0.00096 -0.00636 2.06525 A11 2.13138 0.00191 0.00777 -0.00365 0.00396 2.13533 A12 2.08020 -0.00006 -0.00230 0.00461 0.00239 2.08259 A13 2.08208 -0.00066 -0.00258 0.00210 -0.00037 2.08171 A14 2.06785 -0.00179 -0.00546 -0.00154 -0.00699 2.06086 A15 2.13325 0.00245 0.00803 -0.00056 0.00736 2.14061 A16 2.11015 0.00019 0.00236 -0.00146 0.00091 2.11105 A17 2.07852 0.00255 0.00401 0.01711 0.02111 2.09963 A18 2.09452 -0.00274 -0.00636 -0.01565 -0.02202 2.07250 A19 2.11467 0.00093 0.00400 0.00103 0.00506 2.11973 A20 2.09456 -0.00244 -0.00596 -0.01265 -0.01862 2.07593 A21 2.07396 0.00151 0.00196 0.01162 0.01356 2.08752 A22 2.11102 0.00016 0.00172 -0.00423 -0.00246 2.10856 A23 2.08529 0.00062 -0.00008 0.00723 0.00712 2.09241 A24 2.08688 -0.00078 -0.00165 -0.00301 -0.00470 2.08218 A25 2.06756 0.00179 0.00022 0.00754 0.00736 2.07492 A26 2.09980 -0.00276 -0.00288 -0.01079 -0.01425 2.08555 A27 2.11581 0.00097 0.00267 0.00306 0.00511 2.12092 A28 2.12506 -0.00103 0.00182 -0.00739 -0.00538 2.11968 A29 2.08750 -0.00137 -0.00443 -0.00824 -0.01278 2.07472 A30 2.07063 0.00240 0.00261 0.01562 0.01813 2.08876 A31 2.00633 0.00016 0.00291 -0.00308 -0.00018 2.00615 A32 2.00561 0.00016 0.00251 -0.00252 -0.00001 2.00560 A33 1.94752 -0.00030 -0.00295 0.00023 -0.00273 1.94479 D1 0.00015 0.00000 0.00002 0.00005 0.00006 0.00021 D2 -3.14150 -0.00001 -0.00004 -0.00065 -0.00071 3.14098 D3 3.14158 0.00002 0.00007 0.00083 0.00091 -3.14070 D4 -0.00006 0.00000 0.00001 0.00013 0.00014 0.00007 D5 -0.00018 0.00000 -0.00002 0.00001 0.00000 -0.00019 D6 3.14133 0.00002 0.00006 0.00101 0.00109 -3.14076 D7 3.14157 -0.00002 -0.00007 -0.00077 -0.00085 3.14072 D8 -0.00010 0.00000 0.00001 0.00022 0.00025 0.00015 D9 0.00007 0.00000 -0.00001 -0.00027 -0.00030 -0.00023 D10 3.14158 -0.00001 -0.00002 -0.00027 -0.00029 3.14129 D11 -3.14147 0.00001 0.00005 0.00043 0.00047 -3.14100 D12 0.00005 0.00001 0.00004 0.00043 0.00047 0.00052 D13 -0.00025 0.00001 0.00002 0.00043 0.00047 0.00022 D14 -3.14064 0.00010 0.00037 0.00432 0.00468 -3.13596 D15 3.14142 0.00001 0.00002 0.00043 0.00046 -3.14130 D16 0.00103 0.00010 0.00037 0.00432 0.00467 0.00570 D17 0.00022 -0.00001 -0.00002 -0.00036 -0.00041 -0.00019 D18 -3.14089 -0.00003 -0.00013 -0.00194 -0.00209 3.14021 D19 3.14065 -0.00010 -0.00036 -0.00415 -0.00449 3.13616 D20 -0.00046 -0.00012 -0.00047 -0.00572 -0.00617 -0.00662 D21 -3.14093 -0.00005 -0.00025 -0.00272 -0.00303 3.13923 D22 -0.00112 -0.00020 -0.00075 -0.00891 -0.00972 -0.01083 D23 0.00187 0.00005 0.00010 0.00120 0.00123 0.00310 D24 -3.14151 -0.00010 -0.00040 -0.00500 -0.00546 3.13622 D25 0.00000 0.00000 0.00002 0.00015 0.00018 0.00018 D26 -3.14152 -0.00002 -0.00007 -0.00085 -0.00090 3.14077 D27 3.14108 0.00003 0.00014 0.00179 0.00194 -3.14017 D28 -0.00043 0.00001 0.00005 0.00078 0.00085 0.00042 D29 -0.00001 0.00006 0.00023 0.00270 0.00293 0.00292 D30 3.14091 0.00007 0.00027 0.00350 0.00372 -3.13855 D31 -3.14110 0.00003 0.00011 0.00107 0.00120 -3.13990 D32 -0.00017 0.00004 0.00015 0.00188 0.00198 0.00181 D33 -0.00088 0.00010 0.00041 0.00500 0.00533 0.00444 D34 -3.14050 0.00027 0.00096 0.01191 0.01276 -3.12774 D35 3.14137 0.00009 0.00038 0.00421 0.00455 -3.13727 D36 0.00175 0.00026 0.00092 0.01112 0.01199 0.01374 D37 0.00222 -0.00017 -0.00077 -0.00944 -0.01025 -0.00804 D38 -3.13552 0.00102 0.00365 0.04588 0.04926 -3.08627 D39 -3.14135 -0.00034 -0.00132 -0.01635 -0.01763 3.12420 D40 0.00409 0.00085 0.00310 0.03897 0.04188 0.04597 D41 -0.00272 0.00010 0.00052 0.00633 0.00692 0.00420 D42 3.14064 0.00025 0.00102 0.01249 0.01369 -3.12886 D43 3.13498 -0.00111 -0.00392 -0.04956 -0.05389 3.08109 D44 -0.00485 -0.00096 -0.00342 -0.04340 -0.04712 -0.05197 D45 -0.42648 -0.00088 -0.00229 -0.04434 -0.04648 -0.47296 D46 -2.72279 -0.00076 -0.00340 -0.03890 -0.04216 -2.76495 D47 2.71907 0.00034 0.00225 0.01253 0.01464 2.73372 D48 0.42277 0.00046 0.00114 0.01797 0.01896 0.44173 Item Value Threshold Converged? Maximum Force 0.024283 0.000450 NO RMS Force 0.006095 0.000300 NO Maximum Displacement 0.087868 0.001800 NO RMS Displacement 0.025974 0.001200 NO Predicted change in Energy=-3.370251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120531 0.013401 -0.048384 2 6 0 -0.118098 0.007664 1.365591 3 6 0 1.071198 -0.004053 2.065511 4 6 0 2.319023 -0.010915 1.387193 5 6 0 2.314099 -0.005077 -0.048893 6 6 0 1.075069 0.007003 -0.737846 7 1 0 1.081353 0.012130 -1.824059 8 6 0 3.563554 -0.010248 -0.720996 9 6 0 4.751760 -0.023985 -0.027439 10 6 0 4.765055 -0.038920 1.393975 11 6 0 3.555601 -0.029684 2.076216 12 1 0 3.550848 -0.028880 3.163500 13 7 0 5.987054 0.014635 2.071602 14 1 0 6.775618 -0.358794 1.559508 15 1 0 5.963715 -0.334831 3.020624 16 1 0 5.694340 -0.014608 -0.567980 17 1 0 3.576216 -0.003050 -1.806600 18 1 0 1.065863 -0.008123 3.151486 19 1 0 -1.058642 0.013277 1.906778 20 1 0 -1.059912 0.023455 -0.590639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413988 0.000000 3 C 2.426742 1.380018 0.000000 4 C 2.830706 2.437287 1.420292 0.000000 5 C 2.434700 2.813628 2.452653 1.436106 0.000000 6 C 1.380167 2.418283 2.803382 2.462424 1.417743 7 H 2.144190 3.407722 3.889617 3.441583 2.161289 8 C 3.745057 4.231871 3.738516 2.448126 1.418763 9 C 4.872480 5.065278 4.234073 2.814172 2.437829 10 C 5.094320 4.883458 3.754565 2.446202 2.844328 11 C 4.246143 3.741984 2.484558 1.415708 2.461305 12 H 4.878218 4.085948 2.711984 2.161708 3.442322 13 N 6.465055 6.145842 4.915895 3.731423 4.241165 14 H 7.090890 6.906172 5.737795 4.473472 4.755757 15 H 6.823352 6.312281 4.995836 4.007094 4.780207 16 H 5.838107 6.125653 5.320604 3.900702 3.419879 17 H 4.093596 4.869380 4.611763 3.432333 2.163903 18 H 3.412794 2.142763 1.085995 2.164058 3.435189 19 H 2.168573 1.085145 2.135817 3.417481 3.898765 20 H 1.084702 2.171198 3.405514 3.915381 3.417346 6 7 8 9 10 6 C 0.000000 7 H 1.086243 0.000000 8 C 2.488602 2.716352 0.000000 9 C 3.744822 4.086690 1.375879 0.000000 10 C 4.261780 4.891626 2.432598 1.421554 0.000000 11 C 3.751443 4.619068 2.797291 2.419956 1.388638 12 H 4.620743 5.565593 3.884562 3.409443 2.146070 13 N 5.658678 6.264349 3.697644 2.435859 1.398329 14 H 6.156939 6.634060 3.954685 2.593549 2.042568 15 H 6.175905 6.886856 4.457113 3.294867 2.042140 16 H 4.622443 4.781014 2.136277 1.086614 2.171043 17 H 2.719939 2.494969 1.085701 2.132547 3.414426 18 H 3.889372 4.975610 4.608100 4.867407 4.095585 19 H 3.398058 4.301015 5.316997 6.123998 5.846464 20 H 2.140114 2.471128 4.625427 5.839091 6.154091 11 12 13 14 15 11 C 0.000000 12 H 1.087295 0.000000 13 N 2.431861 2.670062 0.000000 14 H 3.277775 3.616735 1.011693 0.000000 15 H 2.604618 2.436380 1.011591 1.671712 0.000000 16 H 3.400912 4.303337 2.655923 2.411189 3.612919 17 H 3.882961 4.970232 4.566497 4.657618 5.395584 18 H 2.712096 2.485101 5.038332 5.937901 4.910481 19 H 4.617553 4.777921 7.047624 7.850775 7.118661 20 H 5.330845 5.946042 7.533082 8.134174 7.905754 16 17 18 19 20 16 H 0.000000 17 H 2.453724 0.000000 18 H 5.937783 5.557383 0.000000 19 H 7.192216 5.938969 2.462372 0.000000 20 H 6.754398 4.793010 4.303884 2.497439 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947273 0.367090 0.006970 2 6 0 2.698977 -1.024918 0.001982 3 6 0 1.406051 -1.507368 -0.003789 4 6 0 0.295166 -0.622402 -0.004586 5 6 0 0.549760 0.790948 0.000494 6 6 0 1.889757 1.253949 0.006329 7 1 0 2.072477 2.324710 0.009358 8 6 0 -0.563791 1.670087 -0.002058 9 6 0 -1.854561 1.193702 -0.005750 10 6 0 -2.114950 -0.203795 -0.001708 11 6 0 -1.042505 -1.085936 -0.003709 12 1 0 -1.226851 -2.157452 -0.012691 13 7 0 -3.435458 -0.658233 -0.072913 14 1 0 -4.127189 -0.018914 0.296278 15 1 0 -3.581462 -1.598815 0.269584 16 1 0 -2.688638 1.889994 -0.020697 17 1 0 -0.387433 2.741369 -0.001170 18 1 0 1.222450 -2.577723 -0.007883 19 1 0 3.531109 -1.721407 0.001915 20 1 0 3.966677 0.737740 0.010649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8368740 0.8237504 0.6387520 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.1677564864 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000007 -0.000313 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -441.246071170 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003048042 -0.000016155 -0.002019936 2 6 0.003104695 0.000048176 0.002163294 3 6 -0.002919711 0.000005126 -0.001658795 4 6 0.000822037 -0.000346356 -0.001866390 5 6 -0.000467259 0.000059585 0.001604322 6 6 -0.002232231 0.000045254 0.001843684 7 1 0.000150834 -0.000010227 -0.001174332 8 6 0.002838479 -0.000095588 0.001805249 9 6 -0.002787790 -0.000051553 -0.003305974 10 6 -0.002097520 0.001534824 0.003749222 11 6 0.002348519 -0.000414589 -0.001236324 12 1 -0.000089439 -0.000126303 0.000865773 13 7 -0.000492774 0.000309278 -0.001125496 14 1 0.000489670 -0.000646466 -0.000289243 15 1 -0.000024860 -0.000141993 0.000841870 16 1 0.001032789 -0.000179835 -0.000082305 17 1 -0.000166322 0.000032166 -0.001363081 18 1 0.000060455 -0.000001122 0.001189515 19 1 -0.001321810 0.000001190 0.000313159 20 1 -0.001295803 -0.000005412 -0.000254211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749222 RMS 0.001447618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311983 RMS 0.000647397 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.13D-03 DEPred=-3.37D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4853D-01 5.5940D-01 Trust test= 1.22D+00 RLast= 1.86D-01 DXMaxT set to 5.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01977 0.02592 0.02798 0.02801 0.02803 Eigenvalues --- 0.02820 0.02826 0.02831 0.02832 0.02834 Eigenvalues --- 0.02839 0.02845 0.02856 0.02862 0.02864 Eigenvalues --- 0.02867 0.04587 0.15689 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16025 0.21998 0.22289 0.22708 0.23507 Eigenvalues --- 0.24364 0.24747 0.24844 0.33212 0.33218 Eigenvalues --- 0.33225 0.33236 0.33242 0.33249 0.33684 Eigenvalues --- 0.44422 0.44462 0.45781 0.48930 0.49614 Eigenvalues --- 0.49896 0.50877 0.53245 0.55911 0.56229 Eigenvalues --- 0.56308 0.56414 0.56810 0.61169 RFO step: Lambda=-1.29057005D-04 EMin= 1.97694610D-02 Quartic linear search produced a step of -0.00529. Iteration 1 RMS(Cart)= 0.00415226 RMS(Int)= 0.00002830 Iteration 2 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67205 0.00136 -0.00024 0.00321 0.00297 2.67502 R2 2.60814 -0.00193 -0.00009 -0.00304 -0.00313 2.60501 R3 2.04979 0.00125 0.00009 0.00343 0.00353 2.05332 R4 2.60786 -0.00215 -0.00008 -0.00339 -0.00347 2.60439 R5 2.05063 0.00130 0.00009 0.00359 0.00368 2.05431 R6 2.68396 0.00120 -0.00022 0.00306 0.00284 2.68680 R7 2.05223 0.00119 0.00009 0.00327 0.00335 2.05559 R8 2.71385 -0.00072 -0.00026 -0.00019 -0.00045 2.71340 R9 2.67530 0.00051 -0.00020 0.00169 0.00149 2.67680 R10 2.67915 0.00046 -0.00021 0.00166 0.00145 2.68059 R11 2.68107 0.00095 -0.00022 0.00258 0.00236 2.68343 R12 2.05270 0.00118 0.00008 0.00325 0.00334 2.05604 R13 2.60003 -0.00220 -0.00007 -0.00352 -0.00358 2.59645 R14 2.05168 0.00136 0.00008 0.00379 0.00387 2.05555 R15 2.68635 0.00231 -0.00026 0.00502 0.00476 2.69111 R16 2.05340 0.00093 0.00009 0.00252 0.00260 2.05601 R17 2.62415 -0.00214 -0.00010 -0.00336 -0.00345 2.62069 R18 2.64246 -0.00032 -0.00003 -0.00046 -0.00049 2.64197 R19 2.05469 0.00087 0.00008 0.00233 0.00241 2.05710 R20 1.91182 0.00076 0.00003 0.00160 0.00163 1.91345 R21 1.91163 0.00085 0.00003 0.00179 0.00182 1.91345 A1 2.09213 0.00019 0.00000 0.00055 0.00055 2.09268 A2 2.09605 -0.00052 0.00000 -0.00294 -0.00294 2.09311 A3 2.09500 0.00034 0.00000 0.00239 0.00239 2.09739 A4 2.10446 0.00008 -0.00003 0.00031 0.00028 2.10474 A5 2.09117 -0.00045 0.00001 -0.00266 -0.00265 2.08852 A6 2.08755 0.00037 0.00002 0.00235 0.00237 2.08992 A7 2.11176 -0.00012 0.00000 -0.00039 -0.00039 2.11137 A8 2.09783 0.00013 -0.00011 0.00091 0.00080 2.09863 A9 2.07359 0.00000 0.00011 -0.00052 -0.00041 2.07318 A10 2.06525 -0.00010 0.00003 -0.00028 -0.00024 2.06501 A11 2.13533 -0.00014 -0.00002 -0.00063 -0.00065 2.13468 A12 2.08259 0.00024 -0.00001 0.00092 0.00090 2.08349 A13 2.08171 0.00003 0.00000 0.00020 0.00021 2.08192 A14 2.06086 0.00011 0.00004 0.00039 0.00042 2.06129 A15 2.14061 -0.00014 -0.00004 -0.00059 -0.00063 2.13998 A16 2.11105 -0.00007 0.00000 -0.00040 -0.00040 2.11065 A17 2.09963 0.00019 -0.00011 0.00149 0.00138 2.10101 A18 2.07250 -0.00012 0.00012 -0.00110 -0.00098 2.07152 A19 2.11973 -0.00029 -0.00003 -0.00102 -0.00104 2.11869 A20 2.07593 -0.00004 0.00010 -0.00087 -0.00077 2.07516 A21 2.08752 0.00032 -0.00007 0.00189 0.00181 2.08933 A22 2.10856 0.00000 0.00001 0.00004 0.00005 2.10861 A23 2.09241 0.00046 -0.00004 0.00296 0.00292 2.09533 A24 2.08218 -0.00047 0.00002 -0.00298 -0.00296 2.07922 A25 2.07492 0.00029 -0.00004 0.00144 0.00138 2.07630 A26 2.08555 -0.00074 0.00008 -0.00288 -0.00284 2.08271 A27 2.12092 0.00047 -0.00003 0.00225 0.00219 2.12312 A28 2.11968 -0.00036 0.00003 -0.00172 -0.00169 2.11799 A29 2.07472 0.00009 0.00007 0.00006 0.00013 2.07485 A30 2.08876 0.00027 -0.00010 0.00168 0.00158 2.09033 A31 2.00615 -0.00014 0.00000 -0.00151 -0.00151 2.00464 A32 2.00560 0.00002 0.00000 -0.00048 -0.00049 2.00511 A33 1.94479 -0.00004 0.00001 -0.00124 -0.00123 1.94356 D1 0.00021 -0.00001 0.00000 -0.00037 -0.00037 -0.00016 D2 3.14098 0.00001 0.00000 0.00022 0.00022 3.14120 D3 -3.14070 -0.00002 0.00000 -0.00081 -0.00081 -3.14151 D4 0.00007 -0.00001 0.00000 -0.00021 -0.00021 -0.00014 D5 -0.00019 -0.00001 0.00000 -0.00027 -0.00027 -0.00046 D6 -3.14076 -0.00002 -0.00001 -0.00069 -0.00070 -3.14146 D7 3.14072 0.00000 0.00000 0.00016 0.00016 3.14088 D8 0.00015 -0.00001 0.00000 -0.00026 -0.00026 -0.00012 D9 -0.00023 0.00002 0.00000 0.00083 0.00083 0.00060 D10 3.14129 -0.00001 0.00000 -0.00019 -0.00019 3.14110 D11 -3.14100 0.00001 0.00000 0.00024 0.00024 -3.14076 D12 0.00052 -0.00002 0.00000 -0.00078 -0.00078 -0.00026 D13 0.00022 -0.00002 0.00000 -0.00063 -0.00063 -0.00041 D14 -3.13596 -0.00007 -0.00002 -0.00222 -0.00225 -3.13821 D15 -3.14130 0.00001 0.00000 0.00038 0.00037 -3.14093 D16 0.00570 -0.00004 -0.00002 -0.00122 -0.00124 0.00446 D17 -0.00019 0.00000 0.00000 -0.00001 0.00000 -0.00020 D18 3.14021 0.00005 0.00001 0.00191 0.00192 -3.14105 D19 3.13616 0.00005 0.00002 0.00153 0.00156 3.13771 D20 -0.00662 0.00010 0.00003 0.00345 0.00348 -0.00314 D21 3.13923 0.00004 0.00002 0.00170 0.00172 3.14095 D22 -0.01083 0.00012 0.00005 0.00439 0.00445 -0.00638 D23 0.00310 -0.00001 -0.00001 0.00010 0.00009 0.00319 D24 3.13622 0.00007 0.00003 0.00279 0.00282 3.13905 D25 0.00018 0.00001 0.00000 0.00046 0.00045 0.00063 D26 3.14077 0.00002 0.00000 0.00087 0.00087 -3.14154 D27 -3.14017 -0.00004 -0.00001 -0.00155 -0.00156 3.14146 D28 0.00042 -0.00003 0.00000 -0.00114 -0.00114 -0.00072 D29 0.00292 -0.00005 -0.00002 -0.00183 -0.00184 0.00108 D30 -3.13855 -0.00009 -0.00002 -0.00318 -0.00319 3.14144 D31 -3.13990 0.00000 -0.00001 0.00016 0.00015 -3.13975 D32 0.00181 -0.00003 -0.00001 -0.00119 -0.00120 0.00061 D33 0.00444 -0.00010 -0.00003 -0.00338 -0.00340 0.00104 D34 -3.12774 -0.00015 -0.00007 -0.00499 -0.00504 -3.13278 D35 -3.13727 -0.00006 -0.00002 -0.00202 -0.00204 -3.13930 D36 0.01374 -0.00011 -0.00006 -0.00362 -0.00368 0.01006 D37 -0.00804 0.00018 0.00005 0.00690 0.00696 -0.00108 D38 -3.08627 -0.00023 -0.00026 -0.00757 -0.00781 -3.09408 D39 3.12420 0.00024 0.00009 0.00853 0.00862 3.13282 D40 0.04597 -0.00017 -0.00022 -0.00594 -0.00615 0.03982 D41 0.00420 -0.00013 -0.00004 -0.00523 -0.00527 -0.00107 D42 -3.12886 -0.00021 -0.00007 -0.00793 -0.00801 -3.13688 D43 3.08109 0.00024 0.00029 0.00935 0.00967 3.09076 D44 -0.05197 0.00017 0.00025 0.00665 0.00692 -0.04505 D45 -0.47296 -0.00012 0.00025 -0.00651 -0.00627 -0.47923 D46 -2.76495 0.00006 0.00022 -0.00260 -0.00238 -2.76733 D47 2.73372 -0.00053 -0.00008 -0.02134 -0.02141 2.71230 D48 0.44173 -0.00036 -0.00010 -0.01742 -0.01752 0.42421 Item Value Threshold Converged? Maximum Force 0.002312 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.028941 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy=-6.462333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118828 0.012629 -0.048951 2 6 0 -0.116703 0.006107 1.366594 3 6 0 1.070668 -0.005217 2.066171 4 6 0 2.319896 -0.009893 1.387273 5 6 0 2.314779 -0.003038 -0.048568 6 6 0 1.075117 0.007838 -0.737980 7 1 0 1.082548 0.012916 -1.825952 8 6 0 3.564952 -0.008420 -0.721970 9 6 0 4.751194 -0.021122 -0.028792 10 6 0 4.763944 -0.030612 1.395194 11 6 0 3.556677 -0.025542 2.077634 12 1 0 3.551171 -0.028218 3.166189 13 7 0 5.987865 0.014449 2.069423 14 1 0 6.770348 -0.374109 1.557553 15 1 0 5.962750 -0.329361 3.021489 16 1 0 5.696791 -0.016730 -0.566893 17 1 0 3.576168 -0.003477 -1.809652 18 1 0 1.065657 -0.009723 3.153920 19 1 0 -1.060497 0.010286 1.906046 20 1 0 -1.061312 0.021633 -0.589578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415561 0.000000 3 C 2.426717 1.378181 0.000000 4 C 2.830304 2.436739 1.421793 0.000000 5 C 2.433657 2.813338 2.453556 1.435867 0.000000 6 C 1.378510 2.418609 2.804184 2.463024 1.418509 7 H 2.145003 3.410366 3.892183 3.443307 2.162808 8 C 3.744814 4.232835 3.741014 2.449300 1.420011 9 C 4.870181 5.064017 4.235020 2.813641 2.436563 10 C 5.092041 4.880869 3.753817 2.444148 2.843171 11 C 4.246546 3.741697 2.486119 1.416499 2.462428 12 H 4.879312 4.085709 2.713571 2.163543 3.444411 13 N 6.463684 6.144899 4.917238 3.730941 4.240018 14 H 7.084572 6.900181 5.734207 4.468576 4.750728 15 H 6.821301 6.309593 4.995015 4.005385 4.779062 16 H 5.838712 6.126631 5.322986 3.901568 3.421529 17 H 4.093082 4.870926 4.615142 3.434907 2.166222 18 H 3.414950 2.143072 1.087770 2.166600 3.437482 19 H 2.169967 1.087094 2.137228 3.420028 3.900408 20 H 1.086570 2.172357 3.405739 3.916823 3.419252 6 7 8 9 10 6 C 0.000000 7 H 1.088009 0.000000 8 C 2.489939 2.716903 0.000000 9 C 3.743972 4.085329 1.373983 0.000000 10 C 4.261379 4.891866 2.433199 1.424075 0.000000 11 C 3.753256 4.621772 2.799668 2.421554 1.386811 12 H 4.623276 5.569314 3.888234 3.412919 2.146450 13 N 5.658325 6.263871 3.696337 2.435801 1.398069 14 H 6.152317 6.629401 3.950255 2.591924 2.042060 15 H 6.175457 6.887032 4.457120 3.296527 2.042357 16 H 4.624905 4.783027 2.137489 1.087992 2.172598 17 H 2.721004 2.493727 1.087751 2.133650 3.417979 18 H 3.891951 4.979952 4.611832 4.869596 4.095226 19 H 3.398783 4.303540 5.319924 6.125385 5.846944 20 H 2.141621 2.474839 4.628255 5.839652 6.154320 11 12 13 14 15 11 C 0.000000 12 H 1.088573 0.000000 13 N 2.431531 2.672489 0.000000 14 H 3.274090 3.615308 1.012555 0.000000 15 H 2.602376 2.434613 1.012554 1.672521 0.000000 16 H 3.402013 4.305778 2.652520 2.406972 3.611781 17 H 3.887397 4.975965 4.567694 4.655987 5.398324 18 H 2.713636 2.485613 5.040322 5.935037 4.909300 19 H 4.620500 4.780891 7.050256 7.848015 7.119380 20 H 5.333110 5.948384 7.534005 8.130293 7.905722 16 17 18 19 20 16 H 0.000000 17 H 2.457980 0.000000 18 H 5.940699 5.562351 0.000000 19 H 7.195631 5.941823 2.465384 0.000000 20 H 6.758250 4.795355 4.305666 2.495650 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945971 0.368443 0.007541 2 6 0 2.697998 -1.025222 0.003075 3 6 0 1.407133 -1.507945 -0.002570 4 6 0 0.294799 -0.622393 -0.004785 5 6 0 0.549247 0.790742 -0.000466 6 6 0 1.889834 1.254368 0.006058 7 1 0 2.071499 2.327099 0.009337 8 6 0 -0.564980 1.671042 -0.002026 9 6 0 -1.853638 1.194416 -0.006233 10 6 0 -2.113572 -0.205734 -0.007900 11 6 0 -1.043169 -1.087483 -0.006515 12 1 0 -1.226804 -2.160439 -0.012219 13 7 0 -3.435412 -0.656811 -0.070085 14 1 0 -4.121317 -0.019107 0.314798 15 1 0 -3.579762 -1.600789 0.266567 16 1 0 -2.691322 1.888622 -0.015652 17 1 0 -0.387096 2.744144 0.001349 18 1 0 1.223131 -2.580033 -0.006444 19 1 0 3.533766 -1.720394 0.003896 20 1 0 3.968057 0.737165 0.011893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8339466 0.8240486 0.6387899 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.0942760469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000006 -0.000055 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -441.246151982 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716272 -0.000004351 -0.001032958 2 6 0.000740184 -0.000018675 0.001051265 3 6 -0.000992520 0.000011265 -0.000313807 4 6 0.000170596 0.000076078 -0.001322620 5 6 -0.000285170 -0.000003988 0.001276124 6 6 -0.000777375 0.000018300 0.000404537 7 1 0.000073089 0.000004192 0.000018673 8 6 0.001108880 -0.000071984 0.000318569 9 6 -0.000821964 0.000206485 -0.001489528 10 6 -0.000915686 -0.000062686 0.001684514 11 6 0.000914075 -0.000151073 -0.000482652 12 1 -0.000062614 -0.000064635 -0.000013340 13 7 0.000243779 0.000198786 -0.000529821 14 1 -0.000005227 -0.000236134 0.000095018 15 1 -0.000041361 0.000120862 0.000081044 16 1 0.000117485 -0.000012423 0.000221238 17 1 -0.000121666 -0.000012436 0.000033253 18 1 0.000091000 0.000001402 -0.000010749 19 1 -0.000070011 0.000003634 -0.000178922 20 1 -0.000081765 -0.000002618 0.000190160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684514 RMS 0.000551853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051895 RMS 0.000239879 Search for a local minimum. Step number 4 out of a maximum of 112 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= -8.08D-05 DEPred=-6.46D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 9.4080D-01 1.2212D-01 Trust test= 1.25D+00 RLast= 4.07D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01682 0.02689 0.02796 0.02803 0.02804 Eigenvalues --- 0.02814 0.02831 0.02831 0.02834 0.02836 Eigenvalues --- 0.02841 0.02846 0.02862 0.02864 0.02867 Eigenvalues --- 0.02908 0.04591 0.14601 0.15882 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16023 0.21999 0.22287 0.22713 0.23493 Eigenvalues --- 0.24147 0.24388 0.24752 0.33212 0.33218 Eigenvalues --- 0.33225 0.33236 0.33242 0.33250 0.35781 Eigenvalues --- 0.43025 0.44425 0.44822 0.47686 0.49658 Eigenvalues --- 0.49906 0.50878 0.53249 0.55983 0.56219 Eigenvalues --- 0.56309 0.56443 0.56793 0.57369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.12334161D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34076 -0.34076 Iteration 1 RMS(Cart)= 0.00323983 RMS(Int)= 0.00002118 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67502 0.00038 0.00101 0.00078 0.00179 2.67681 R2 2.60501 -0.00079 -0.00107 -0.00108 -0.00214 2.60286 R3 2.05332 -0.00002 0.00120 -0.00087 0.00033 2.05365 R4 2.60439 -0.00081 -0.00118 -0.00104 -0.00222 2.60216 R5 2.05431 -0.00003 0.00126 -0.00093 0.00033 2.05464 R6 2.68680 0.00029 0.00097 0.00053 0.00150 2.68830 R7 2.05559 -0.00001 0.00114 -0.00080 0.00034 2.05593 R8 2.71340 -0.00105 -0.00015 -0.00212 -0.00228 2.71111 R9 2.67680 0.00018 0.00051 0.00048 0.00099 2.67778 R10 2.68059 0.00008 0.00049 0.00025 0.00075 2.68134 R11 2.68343 0.00032 0.00080 0.00069 0.00149 2.68493 R12 2.05604 -0.00001 0.00114 -0.00079 0.00034 2.05638 R13 2.59645 -0.00088 -0.00122 -0.00119 -0.00241 2.59404 R14 2.05555 -0.00004 0.00132 -0.00099 0.00033 2.05589 R15 2.69111 0.00074 0.00162 0.00135 0.00297 2.69408 R16 2.05601 -0.00001 0.00089 -0.00062 0.00026 2.05627 R17 2.62069 -0.00092 -0.00118 -0.00129 -0.00247 2.61822 R18 2.64197 0.00001 -0.00017 0.00022 0.00005 2.64202 R19 2.05710 -0.00001 0.00082 -0.00060 0.00022 2.05733 R20 1.91345 0.00003 0.00056 -0.00025 0.00031 1.91376 R21 1.91345 0.00004 0.00062 -0.00025 0.00037 1.91382 A1 2.09268 -0.00006 0.00019 -0.00031 -0.00012 2.09256 A2 2.09311 -0.00017 -0.00100 -0.00103 -0.00203 2.09108 A3 2.09739 0.00023 0.00081 0.00134 0.00215 2.09955 A4 2.10474 -0.00005 0.00009 -0.00014 -0.00004 2.10470 A5 2.08852 -0.00018 -0.00090 -0.00116 -0.00206 2.08646 A6 2.08992 0.00023 0.00081 0.00129 0.00210 2.09202 A7 2.11137 0.00000 -0.00013 0.00011 -0.00002 2.11135 A8 2.09863 0.00009 0.00027 0.00070 0.00097 2.09960 A9 2.07318 -0.00009 -0.00014 -0.00081 -0.00095 2.07223 A10 2.06501 0.00000 -0.00008 -0.00007 -0.00015 2.06486 A11 2.13468 -0.00011 -0.00022 -0.00015 -0.00038 2.13430 A12 2.08349 0.00011 0.00031 0.00022 0.00052 2.08401 A13 2.08192 0.00008 0.00007 0.00026 0.00033 2.08225 A14 2.06129 0.00002 0.00014 -0.00014 0.00000 2.06129 A15 2.13998 -0.00011 -0.00021 -0.00012 -0.00033 2.13965 A16 2.11065 0.00002 -0.00014 0.00014 0.00001 2.11066 A17 2.10101 0.00007 0.00047 0.00052 0.00099 2.10200 A18 2.07152 -0.00009 -0.00033 -0.00066 -0.00099 2.07053 A19 2.11869 -0.00001 -0.00036 0.00021 -0.00015 2.11854 A20 2.07516 -0.00011 -0.00026 -0.00095 -0.00121 2.07395 A21 2.08933 0.00012 0.00062 0.00075 0.00136 2.09070 A22 2.10861 -0.00006 0.00002 -0.00010 -0.00008 2.10853 A23 2.09533 0.00029 0.00100 0.00175 0.00274 2.09808 A24 2.07922 -0.00024 -0.00101 -0.00165 -0.00266 2.07656 A25 2.07630 -0.00009 0.00047 -0.00056 -0.00010 2.07620 A26 2.08271 -0.00036 -0.00097 -0.00157 -0.00255 2.08017 A27 2.12312 0.00045 0.00075 0.00196 0.00270 2.12581 A28 2.11799 0.00003 -0.00057 0.00037 -0.00020 2.11779 A29 2.07485 -0.00008 0.00004 -0.00072 -0.00068 2.07416 A30 2.09033 0.00006 0.00054 0.00035 0.00088 2.09122 A31 2.00464 0.00003 -0.00052 0.00018 -0.00033 2.00430 A32 2.00511 -0.00005 -0.00017 -0.00063 -0.00080 2.00431 A33 1.94356 -0.00003 -0.00042 -0.00060 -0.00102 1.94255 D1 -0.00016 0.00000 -0.00013 0.00027 0.00014 -0.00002 D2 3.14120 0.00000 0.00008 0.00002 0.00009 3.14130 D3 -3.14151 0.00000 -0.00028 0.00027 0.00000 -3.14151 D4 -0.00014 0.00000 -0.00007 0.00002 -0.00005 -0.00019 D5 -0.00046 0.00000 -0.00009 0.00010 0.00001 -0.00045 D6 -3.14146 0.00000 -0.00024 0.00007 -0.00017 3.14156 D7 3.14088 0.00000 0.00006 0.00009 0.00015 3.14103 D8 -0.00012 0.00000 -0.00009 0.00006 -0.00003 -0.00014 D9 0.00060 0.00000 0.00028 -0.00023 0.00006 0.00066 D10 3.14110 0.00000 -0.00006 -0.00001 -0.00008 3.14103 D11 -3.14076 0.00000 0.00008 0.00002 0.00010 -3.14066 D12 -0.00026 0.00000 -0.00027 0.00024 -0.00003 -0.00029 D13 -0.00041 -0.00001 -0.00022 -0.00017 -0.00039 -0.00080 D14 -3.13821 0.00001 -0.00077 0.00078 0.00002 -3.13819 D15 -3.14093 -0.00001 0.00013 -0.00038 -0.00026 -3.14119 D16 0.00446 0.00001 -0.00042 0.00057 0.00015 0.00461 D17 -0.00020 0.00001 0.00000 0.00052 0.00052 0.00033 D18 -3.14105 0.00001 0.00065 0.00028 0.00094 -3.14011 D19 3.13771 0.00000 0.00053 -0.00040 0.00013 3.13784 D20 -0.00314 0.00000 0.00119 -0.00064 0.00055 -0.00260 D21 3.14095 0.00001 0.00059 0.00026 0.00085 -3.14139 D22 -0.00638 0.00001 0.00152 -0.00016 0.00136 -0.00502 D23 0.00319 0.00003 0.00003 0.00122 0.00125 0.00444 D24 3.13905 0.00003 0.00096 0.00080 0.00177 3.14081 D25 0.00063 -0.00001 0.00015 -0.00050 -0.00034 0.00029 D26 -3.14154 -0.00001 0.00030 -0.00047 -0.00017 3.14147 D27 3.14146 -0.00001 -0.00053 -0.00025 -0.00078 3.14068 D28 -0.00072 -0.00001 -0.00039 -0.00022 -0.00060 -0.00132 D29 0.00108 -0.00003 -0.00063 -0.00088 -0.00151 -0.00043 D30 3.14144 -0.00001 -0.00109 0.00025 -0.00084 3.14060 D31 -3.13975 -0.00002 0.00005 -0.00113 -0.00108 -3.14083 D32 0.00061 -0.00001 -0.00041 0.00000 -0.00040 0.00020 D33 0.00104 0.00002 -0.00116 0.00185 0.00070 0.00174 D34 -3.13278 0.00002 -0.00172 0.00187 0.00016 -3.13262 D35 -3.13930 0.00001 -0.00069 0.00071 0.00002 -3.13929 D36 0.01006 0.00000 -0.00125 0.00073 -0.00052 0.00954 D37 -0.00108 0.00000 0.00237 -0.00126 0.00112 0.00004 D38 -3.09408 0.00000 -0.00266 0.00249 -0.00016 -3.09424 D39 3.13282 0.00001 0.00294 -0.00126 0.00167 3.13449 D40 0.03982 0.00001 -0.00210 0.00249 0.00040 0.04022 D41 -0.00107 -0.00003 -0.00179 -0.00029 -0.00208 -0.00315 D42 -3.13688 -0.00003 -0.00273 0.00014 -0.00259 -3.13947 D43 3.09076 -0.00005 0.00329 -0.00423 -0.00093 3.08983 D44 -0.04505 -0.00005 0.00236 -0.00381 -0.00144 -0.04649 D45 -0.47923 -0.00022 -0.00214 -0.01230 -0.01444 -0.49367 D46 -2.76733 -0.00015 -0.00081 -0.01095 -0.01176 -2.77909 D47 2.71230 -0.00020 -0.00730 -0.00837 -0.01566 2.69664 D48 0.42421 -0.00013 -0.00597 -0.00702 -0.01299 0.41122 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.022004 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-1.544013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118233 0.013153 -0.049404 2 6 0 -0.116068 0.005586 1.367082 3 6 0 1.070339 -0.006157 2.065970 4 6 0 2.320202 -0.010177 1.386575 5 6 0 2.314739 -0.002689 -0.048055 6 6 0 1.074794 0.008790 -0.737758 7 1 0 1.083401 0.014502 -1.825900 8 6 0 3.565438 -0.008595 -0.722144 9 6 0 4.750652 -0.020597 -0.029723 10 6 0 4.763441 -0.029683 1.395839 11 6 0 3.557244 -0.026272 2.077529 12 1 0 3.550673 -0.031103 3.166190 13 7 0 5.989099 0.015974 2.066926 14 1 0 6.767799 -0.384586 1.558226 15 1 0 5.963444 -0.317717 3.022777 16 1 0 5.697787 -0.016512 -0.565396 17 1 0 3.575063 -0.003964 -1.810019 18 1 0 1.066462 -0.011400 3.153903 19 1 0 -1.061108 0.009364 1.904704 20 1 0 -1.061983 0.022483 -0.588170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416508 0.000000 3 C 2.426497 1.377006 0.000000 4 C 2.829938 2.436400 1.422586 0.000000 5 C 2.433024 2.812740 2.453089 1.434660 0.000000 6 C 1.377375 2.418370 2.803772 2.462558 1.418903 7 H 2.144729 3.410856 3.891947 3.442424 2.162688 8 C 3.744661 4.233031 3.741538 2.448940 1.420802 9 C 4.869042 5.063271 4.235190 2.813021 2.436047 10 C 5.091297 4.879721 3.753482 2.443334 2.842833 11 C 4.246708 3.741520 2.487013 1.417021 2.462211 12 H 4.878819 4.084498 2.713514 2.163683 3.443793 13 N 6.463619 6.145157 4.918809 3.731536 4.239624 14 H 7.082380 6.897564 5.732543 4.466627 4.749287 15 H 6.821625 6.309225 4.995500 4.005614 4.779362 16 H 5.838940 6.126653 5.323295 3.901065 3.422404 17 H 4.091515 4.870166 4.614861 3.434083 2.166318 18 H 3.415448 2.142754 1.087952 2.166868 3.436686 19 H 2.169693 1.087268 2.137596 3.420833 3.899969 20 H 1.086747 2.172108 3.404715 3.916614 3.419738 6 7 8 9 10 6 C 0.000000 7 H 1.088191 0.000000 8 C 2.490754 2.716490 0.000000 9 C 3.743542 4.083652 1.372706 0.000000 10 C 4.261436 4.891242 2.433414 1.425648 0.000000 11 C 3.753615 4.621506 2.799740 2.421727 1.385505 12 H 4.623027 5.568704 3.888426 3.413783 2.145914 13 N 5.658330 6.262585 3.695083 2.435369 1.398099 14 H 6.151146 6.627515 3.949249 2.592866 2.042003 15 H 6.176336 6.887297 4.457625 3.298014 2.042033 16 H 4.626275 4.783555 2.138117 1.088131 2.172469 17 H 2.720525 2.491781 1.087928 2.133481 3.419127 18 H 3.891722 4.979899 4.611792 4.869170 4.093749 19 H 3.397747 4.303063 5.320299 6.125313 5.846866 20 H 2.142050 2.476835 4.629464 5.839558 6.154232 11 12 13 14 15 11 C 0.000000 12 H 1.088692 0.000000 13 N 2.432245 2.675167 0.000000 14 H 3.271961 3.613917 1.012717 0.000000 15 H 2.601583 2.433963 1.012749 1.672234 0.000000 16 H 3.401040 4.305234 2.648591 2.406278 3.610579 17 H 3.887653 4.976343 4.567129 4.656556 5.399882 18 H 2.713448 2.484320 5.041292 5.932175 4.908305 19 H 4.621722 4.781371 7.052076 7.846466 7.120492 20 H 5.333440 5.947662 7.534410 8.128850 7.906409 16 17 18 19 20 16 H 0.000000 17 H 2.460732 0.000000 18 H 5.939898 5.561804 0.000000 19 H 7.196161 5.940827 2.467283 0.000000 20 H 6.759921 4.795394 4.305176 2.492909 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945508 0.369280 0.006910 2 6 0 2.697582 -1.025358 0.003239 3 6 0 1.407870 -1.507813 -0.001918 4 6 0 0.294838 -0.621865 -0.004491 5 6 0 0.549159 0.790069 -0.000567 6 6 0 1.889998 1.254185 0.005294 7 1 0 2.070339 2.327325 0.008116 8 6 0 -0.565637 1.670924 -0.001305 9 6 0 -1.853053 1.194629 -0.006140 10 6 0 -2.113033 -0.207112 -0.008465 11 6 0 -1.043407 -1.087746 -0.005719 12 1 0 -1.225835 -2.161038 -0.009446 13 7 0 -3.435955 -0.655024 -0.071173 14 1 0 -4.118890 -0.021376 0.325925 15 1 0 -3.580105 -1.602854 0.255169 16 1 0 -2.692809 1.886554 -0.015056 17 1 0 -0.386355 2.743972 0.002586 18 1 0 1.222912 -2.579923 -0.005253 19 1 0 3.535020 -1.718790 0.004257 20 1 0 3.968453 0.736141 0.010887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8346032 0.8240716 0.6388417 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.1207506766 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000003 -0.000022 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -441.246171468 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167256 -0.000002190 -0.000006335 2 6 -0.000175041 -0.000012112 0.000008927 3 6 0.000194782 0.000005623 0.000141955 4 6 -0.000180110 0.000099369 -0.000596914 5 6 -0.000076634 -0.000022112 0.000646714 6 6 0.000146055 -0.000007411 -0.000142633 7 1 -0.000002207 0.000003410 0.000125512 8 6 0.000014393 -0.000021609 -0.000157182 9 6 0.000079583 0.000139163 -0.000091540 10 6 -0.000158692 -0.000218763 0.000150258 11 6 0.000081071 -0.000070391 -0.000005616 12 1 -0.000026091 -0.000028512 -0.000072993 13 7 0.000222289 0.000094350 -0.000172740 14 1 -0.000079352 -0.000113387 0.000092882 15 1 -0.000036515 0.000126008 -0.000018921 16 1 -0.000090492 0.000034117 0.000064486 17 1 -0.000020999 -0.000013579 0.000138869 18 1 0.000026772 0.000005148 -0.000119515 19 1 0.000128261 0.000000692 -0.000068280 20 1 0.000120181 0.000002186 0.000083067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646714 RMS 0.000152512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559390 RMS 0.000079448 Search for a local minimum. Step number 5 out of a maximum of 112 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= -1.95D-05 DEPred=-1.54D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 9.4080D-01 8.9834D-02 Trust test= 1.26D+00 RLast= 2.99D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01148 0.02717 0.02798 0.02802 0.02805 Eigenvalues --- 0.02812 0.02830 0.02831 0.02834 0.02835 Eigenvalues --- 0.02841 0.02846 0.02862 0.02864 0.02867 Eigenvalues --- 0.02936 0.04596 0.15068 0.15897 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16023 Eigenvalues --- 0.16042 0.21999 0.22296 0.22668 0.23525 Eigenvalues --- 0.24153 0.24414 0.24754 0.33213 0.33218 Eigenvalues --- 0.33226 0.33236 0.33242 0.33250 0.36465 Eigenvalues --- 0.43469 0.44428 0.44946 0.49535 0.49902 Eigenvalues --- 0.50863 0.51308 0.53440 0.54405 0.56166 Eigenvalues --- 0.56306 0.56420 0.56751 0.59653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.51270707D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57841 -0.72289 0.14447 Iteration 1 RMS(Cart)= 0.00281418 RMS(Int)= 0.00001588 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67681 -0.00006 0.00061 -0.00009 0.00051 2.67733 R2 2.60286 0.00004 -0.00079 0.00040 -0.00039 2.60247 R3 2.05365 -0.00014 -0.00032 0.00006 -0.00025 2.05340 R4 2.60216 0.00005 -0.00078 0.00038 -0.00041 2.60176 R5 2.05464 -0.00015 -0.00034 0.00009 -0.00025 2.05439 R6 2.68830 -0.00014 0.00046 -0.00032 0.00014 2.68844 R7 2.05593 -0.00012 -0.00029 0.00011 -0.00018 2.05575 R8 2.71111 -0.00056 -0.00125 -0.00064 -0.00190 2.70922 R9 2.67778 0.00002 0.00035 0.00001 0.00037 2.67815 R10 2.68134 -0.00008 0.00022 -0.00016 0.00006 2.68140 R11 2.68493 0.00001 0.00052 0.00000 0.00052 2.68545 R12 2.05638 -0.00012 -0.00028 0.00011 -0.00017 2.05621 R13 2.59404 -0.00004 -0.00088 0.00019 -0.00068 2.59335 R14 2.05589 -0.00014 -0.00037 0.00016 -0.00020 2.05568 R15 2.69408 -0.00003 0.00103 -0.00010 0.00093 2.69502 R16 2.05627 -0.00011 -0.00022 0.00001 -0.00021 2.05606 R17 2.61822 -0.00010 -0.00093 0.00011 -0.00082 2.61740 R18 2.64202 0.00005 0.00010 0.00004 0.00015 2.64217 R19 2.05733 -0.00007 -0.00022 0.00017 -0.00005 2.05728 R20 1.91376 -0.00007 -0.00006 0.00003 -0.00003 1.91373 R21 1.91382 -0.00005 -0.00005 0.00011 0.00006 1.91388 A1 2.09256 -0.00006 -0.00015 0.00006 -0.00009 2.09247 A2 2.09108 0.00003 -0.00075 0.00024 -0.00051 2.09057 A3 2.09955 0.00003 0.00090 -0.00030 0.00060 2.10015 A4 2.10470 -0.00006 -0.00007 -0.00006 -0.00012 2.10458 A5 2.08646 0.00003 -0.00081 0.00033 -0.00048 2.08598 A6 2.09202 0.00003 0.00087 -0.00027 0.00060 2.09263 A7 2.11135 -0.00002 0.00004 -0.00026 -0.00022 2.11113 A8 2.09960 0.00003 0.00045 0.00007 0.00051 2.10011 A9 2.07223 -0.00001 -0.00049 0.00020 -0.00029 2.07194 A10 2.06486 0.00009 -0.00005 0.00038 0.00033 2.06519 A11 2.13430 -0.00012 -0.00012 -0.00043 -0.00056 2.13375 A12 2.08401 0.00003 0.00017 0.00005 0.00022 2.08424 A13 2.08225 0.00007 0.00016 0.00012 0.00028 2.08253 A14 2.06129 0.00005 -0.00006 0.00030 0.00024 2.06153 A15 2.13965 -0.00012 -0.00010 -0.00043 -0.00053 2.13913 A16 2.11066 -0.00002 0.00006 -0.00025 -0.00019 2.11047 A17 2.10200 0.00001 0.00037 0.00003 0.00040 2.10240 A18 2.07053 0.00000 -0.00043 0.00022 -0.00021 2.07031 A19 2.11854 0.00000 0.00006 -0.00023 -0.00017 2.11837 A20 2.07395 -0.00001 -0.00059 0.00024 -0.00035 2.07360 A21 2.09070 0.00002 0.00053 -0.00001 0.00052 2.09122 A22 2.10853 -0.00005 -0.00006 -0.00008 -0.00013 2.10840 A23 2.09808 0.00004 0.00117 -0.00029 0.00087 2.09895 A24 2.07656 0.00001 -0.00111 0.00037 -0.00074 2.07582 A25 2.07620 -0.00006 -0.00026 0.00014 -0.00011 2.07609 A26 2.08017 -0.00006 -0.00106 -0.00003 -0.00109 2.07908 A27 2.12581 0.00012 0.00124 -0.00012 0.00113 2.12695 A28 2.11779 0.00003 0.00013 -0.00019 -0.00006 2.11773 A29 2.07416 -0.00005 -0.00041 -0.00005 -0.00046 2.07370 A30 2.09122 0.00002 0.00028 0.00024 0.00052 2.09174 A31 2.00430 0.00000 0.00003 -0.00036 -0.00034 2.00397 A32 2.00431 -0.00004 -0.00039 -0.00027 -0.00066 2.00365 A33 1.94255 0.00000 -0.00041 -0.00014 -0.00055 1.94199 D1 -0.00002 0.00000 0.00013 0.00006 0.00019 0.00017 D2 3.14130 0.00000 0.00002 0.00005 0.00007 3.14136 D3 -3.14151 0.00001 0.00012 0.00012 0.00024 -3.14127 D4 -0.00019 0.00000 0.00000 0.00011 0.00012 -0.00007 D5 -0.00045 0.00000 0.00004 -0.00007 -0.00002 -0.00047 D6 3.14156 0.00000 0.00000 0.00010 0.00010 -3.14153 D7 3.14103 0.00000 0.00006 -0.00014 -0.00007 3.14096 D8 -0.00014 0.00000 0.00002 0.00003 0.00005 -0.00009 D9 0.00066 0.00000 -0.00009 0.00001 -0.00008 0.00058 D10 3.14103 0.00000 -0.00002 -0.00002 -0.00004 3.14099 D11 -3.14066 0.00000 0.00003 0.00002 0.00004 -3.14062 D12 -0.00029 0.00000 0.00010 -0.00001 0.00008 -0.00021 D13 -0.00080 0.00000 -0.00013 -0.00006 -0.00019 -0.00099 D14 -3.13819 0.00001 0.00033 0.00021 0.00054 -3.13765 D15 -3.14119 0.00000 -0.00020 -0.00003 -0.00023 -3.14142 D16 0.00461 0.00001 0.00026 0.00024 0.00050 0.00511 D17 0.00033 0.00001 0.00030 0.00005 0.00035 0.00068 D18 -3.14011 0.00000 0.00027 -0.00010 0.00016 -3.13995 D19 3.13784 -0.00001 -0.00015 -0.00022 -0.00037 3.13748 D20 -0.00260 -0.00002 -0.00019 -0.00037 -0.00055 -0.00315 D21 -3.14139 0.00000 0.00024 0.00018 0.00042 -3.14097 D22 -0.00502 0.00000 0.00014 0.00040 0.00054 -0.00449 D23 0.00444 0.00002 0.00071 0.00045 0.00116 0.00561 D24 3.14081 0.00001 0.00061 0.00067 0.00128 -3.14109 D25 0.00029 0.00000 -0.00026 0.00002 -0.00025 0.00004 D26 3.14147 -0.00001 -0.00022 -0.00015 -0.00037 3.14110 D27 3.14068 0.00000 -0.00022 0.00018 -0.00005 3.14063 D28 -0.00132 0.00000 -0.00018 0.00001 -0.00017 -0.00150 D29 -0.00043 0.00000 -0.00061 0.00000 -0.00061 -0.00104 D30 3.14060 0.00001 -0.00002 0.00018 0.00016 3.14076 D31 -3.14083 -0.00001 -0.00065 -0.00016 -0.00081 3.14155 D32 0.00020 0.00000 -0.00006 0.00002 -0.00004 0.00016 D33 0.00174 0.00003 0.00089 0.00030 0.00119 0.00294 D34 -3.13262 0.00003 0.00082 0.00055 0.00137 -3.13125 D35 -3.13929 0.00001 0.00031 0.00011 0.00042 -3.13887 D36 0.00954 0.00002 0.00023 0.00036 0.00059 0.01013 D37 0.00004 -0.00002 -0.00036 -0.00022 -0.00058 -0.00054 D38 -3.09424 0.00003 0.00104 -0.00012 0.00091 -3.09333 D39 3.13449 -0.00003 -0.00028 -0.00047 -0.00075 3.13374 D40 0.04022 0.00002 0.00112 -0.00037 0.00074 0.04096 D41 -0.00315 0.00000 -0.00044 -0.00016 -0.00060 -0.00375 D42 -3.13947 0.00001 -0.00034 -0.00038 -0.00072 -3.14019 D43 3.08983 -0.00006 -0.00193 -0.00026 -0.00220 3.08763 D44 -0.04649 -0.00005 -0.00183 -0.00048 -0.00231 -0.04880 D45 -0.49367 -0.00017 -0.00745 -0.00650 -0.01394 -0.50761 D46 -2.77909 -0.00013 -0.00646 -0.00564 -0.01210 -2.79119 D47 2.69664 -0.00011 -0.00597 -0.00640 -0.01237 2.68427 D48 0.41122 -0.00008 -0.00498 -0.00555 -0.01053 0.40069 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.019915 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-3.617632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117996 0.013503 -0.049372 2 6 0 -0.115652 0.005343 1.367382 3 6 0 1.070742 -0.006698 2.065864 4 6 0 2.320353 -0.010537 1.385850 5 6 0 2.314697 -0.002795 -0.047775 6 6 0 1.074825 0.009190 -0.737671 7 1 0 1.083825 0.015443 -1.825716 8 6 0 3.565382 -0.008725 -0.722473 9 6 0 4.750433 -0.020274 -0.030486 10 6 0 4.763338 -0.030315 1.395562 11 6 0 3.557497 -0.027589 2.076998 12 1 0 3.550317 -0.033822 3.165622 13 7 0 5.989759 0.016987 2.065302 14 1 0 6.765864 -0.393400 1.560514 15 1 0 5.962812 -0.307179 3.024423 16 1 0 5.697826 -0.014943 -0.565468 17 1 0 3.574209 -0.003744 -1.810247 18 1 0 1.067690 -0.012362 3.153704 19 1 0 -1.060767 0.009025 1.904603 20 1 0 -1.061970 0.023288 -0.587466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416780 0.000000 3 C 2.426464 1.376791 0.000000 4 C 2.829485 2.436127 1.422660 0.000000 5 C 2.432747 2.812354 2.452531 1.433657 0.000000 6 C 1.377169 2.418367 2.803583 2.461925 1.418937 7 H 2.144708 3.410971 3.891665 3.441487 2.162510 8 C 3.744439 4.232931 3.741397 2.448495 1.421079 9 C 4.868582 5.062952 4.234972 2.812719 2.435861 10 C 5.090891 4.879202 3.753015 2.443084 2.842503 11 C 4.246456 3.741212 2.486868 1.417216 2.461672 12 H 4.878007 4.083446 2.712655 2.163549 3.442912 13 N 6.463476 6.145183 4.919074 3.731883 4.239289 14 H 7.081301 6.895764 5.730561 4.465384 4.748900 15 H 6.821091 6.308026 4.994144 4.005050 4.779100 16 H 5.838745 6.126406 5.322958 3.900639 3.422531 17 H 4.090642 4.869547 4.614281 3.433255 2.166260 18 H 3.415584 2.142792 1.087859 2.166673 3.435780 19 H 2.169529 1.087135 2.137659 3.420740 3.899446 20 H 1.086613 2.171927 3.404338 3.916022 3.419623 6 7 8 9 10 6 C 0.000000 7 H 1.088100 0.000000 8 C 2.490667 2.715852 0.000000 9 C 3.743137 4.082663 1.372344 0.000000 10 C 4.261147 4.890556 2.433442 1.426142 0.000000 11 C 3.753316 4.620831 2.799546 2.421702 1.385069 12 H 4.622295 5.567717 3.888206 3.414025 2.145820 13 N 5.658029 6.261646 3.694585 2.435085 1.398176 14 H 6.150744 6.627162 3.950075 2.594699 2.041850 15 H 6.176234 6.887122 4.458249 3.299188 2.041710 16 H 4.626270 4.783111 2.138226 1.088020 2.172359 17 H 2.719836 2.490506 1.087821 2.133384 3.419349 18 H 3.891441 4.979523 4.611206 4.868441 4.092578 19 H 3.397406 4.302859 5.320066 6.124988 5.846441 20 H 2.142114 2.477451 4.629431 5.839191 6.153818 11 12 13 14 15 11 C 0.000000 12 H 1.088665 0.000000 13 N 2.432698 2.676595 0.000000 14 H 3.270197 3.611842 1.012703 0.000000 15 H 2.600255 2.432035 1.012780 1.671931 0.000000 16 H 3.400558 4.305018 2.647110 2.409094 3.611500 17 H 3.887355 4.976018 4.566748 4.658382 5.401068 18 H 2.712686 2.482748 5.041055 5.928965 4.905696 19 H 4.621626 4.780597 7.052362 7.844520 7.119316 20 H 5.333051 5.946606 7.534195 8.127879 7.905853 16 17 18 19 20 16 H 0.000000 17 H 2.461575 0.000000 18 H 5.938889 5.560892 0.000000 19 H 7.195861 5.939973 2.468004 0.000000 20 H 6.759940 4.794797 4.305005 2.492110 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945301 0.369391 0.006464 2 6 0 2.697326 -1.025515 0.003159 3 6 0 1.407756 -1.507739 -0.001739 4 6 0 0.294967 -0.621367 -0.004308 5 6 0 0.549126 0.789576 -0.000417 6 6 0 1.889871 1.254071 0.004977 7 1 0 2.069677 2.327209 0.007426 8 6 0 -0.565664 1.670887 -0.000948 9 6 0 -1.852780 1.194828 -0.006273 10 6 0 -2.112788 -0.207410 -0.007873 11 6 0 -1.043363 -1.087600 -0.004620 12 1 0 -1.225062 -2.160993 -0.007110 13 7 0 -3.436154 -0.654013 -0.072259 14 1 0 -4.117388 -0.024883 0.334783 15 1 0 -3.579365 -1.605299 0.244392 16 1 0 -2.692985 1.886019 -0.016304 17 1 0 -0.385749 2.743720 0.002772 18 1 0 1.222134 -2.579640 -0.004832 19 1 0 3.534996 -1.718458 0.004138 20 1 0 3.968308 0.735684 0.010014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8351107 0.8241648 0.6389271 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.1577679483 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000002 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -441.246176995 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243694 -0.000002061 0.000303687 2 6 -0.000260305 -0.000000604 -0.000295772 3 6 0.000349463 0.000002553 0.000123178 4 6 -0.000183938 0.000044382 0.000009983 5 6 0.000004849 -0.000012684 0.000023016 6 6 0.000253243 -0.000006708 -0.000149712 7 1 -0.000032277 -0.000002830 0.000065815 8 6 -0.000221042 -0.000008088 -0.000146514 9 6 0.000227572 0.000049996 0.000311253 10 6 0.000042727 -0.000073629 -0.000285664 11 6 -0.000111769 -0.000045319 0.000104825 12 1 0.000010068 -0.000010396 -0.000046377 13 7 0.000137997 0.000036508 -0.000047329 14 1 -0.000017342 -0.000071162 0.000043650 15 1 -0.000030008 0.000070940 -0.000015616 16 1 -0.000065361 0.000028168 -0.000020652 17 1 0.000014026 -0.000005238 0.000067854 18 1 -0.000013453 0.000006193 -0.000058209 19 1 0.000073708 -0.000000351 0.000018060 20 1 0.000065534 0.000000331 -0.000005478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349463 RMS 0.000127222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219874 RMS 0.000056247 Search for a local minimum. Step number 6 out of a maximum of 112 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= -5.53D-06 DEPred=-3.62D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 9.4080D-01 7.6090D-02 Trust test= 1.53D+00 RLast= 2.54D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00647 0.02670 0.02797 0.02802 0.02804 Eigenvalues --- 0.02811 0.02831 0.02831 0.02834 0.02838 Eigenvalues --- 0.02841 0.02845 0.02861 0.02864 0.02867 Eigenvalues --- 0.02867 0.04605 0.15765 0.15935 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16034 Eigenvalues --- 0.16369 0.21999 0.22292 0.22720 0.23641 Eigenvalues --- 0.24340 0.24583 0.24765 0.33213 0.33218 Eigenvalues --- 0.33225 0.33241 0.33246 0.33253 0.35845 Eigenvalues --- 0.44424 0.44523 0.45804 0.49199 0.49788 Eigenvalues --- 0.49923 0.50873 0.53019 0.54966 0.56170 Eigenvalues --- 0.56302 0.56416 0.56747 0.65614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.18868744D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14503 -1.60483 0.52321 -0.06341 Iteration 1 RMS(Cart)= 0.00248829 RMS(Int)= 0.00001251 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67733 -0.00018 -0.00005 -0.00028 -0.00032 2.67700 R2 2.60247 0.00020 0.00034 0.00003 0.00037 2.60284 R3 2.05340 -0.00005 -0.00022 0.00007 -0.00015 2.05325 R4 2.60176 0.00022 0.00034 0.00007 0.00041 2.60217 R5 2.05439 -0.00006 -0.00021 0.00004 -0.00017 2.05422 R6 2.68844 -0.00015 -0.00035 0.00002 -0.00033 2.68810 R7 2.05575 -0.00006 -0.00015 -0.00006 -0.00020 2.05555 R8 2.70922 -0.00004 -0.00115 0.00041 -0.00074 2.70848 R9 2.67815 0.00002 0.00006 0.00019 0.00026 2.67841 R10 2.68140 -0.00006 -0.00018 0.00006 -0.00011 2.68129 R11 2.68545 -0.00004 0.00006 0.00004 0.00011 2.68556 R12 2.05621 -0.00006 -0.00014 -0.00006 -0.00021 2.05600 R13 2.59335 0.00018 0.00010 0.00008 0.00018 2.59353 R14 2.05568 -0.00007 -0.00014 -0.00009 -0.00023 2.05546 R15 2.69502 -0.00021 0.00000 -0.00022 -0.00022 2.69479 R16 2.05606 -0.00005 -0.00020 0.00003 -0.00016 2.05590 R17 2.61740 0.00015 -0.00003 0.00008 0.00006 2.61746 R18 2.64217 0.00007 0.00011 0.00020 0.00031 2.64248 R19 2.05728 -0.00004 -0.00001 -0.00013 -0.00013 2.05715 R20 1.91373 -0.00001 -0.00007 0.00013 0.00006 1.91379 R21 1.91388 -0.00003 0.00001 -0.00001 0.00000 1.91388 A1 2.09247 -0.00002 -0.00001 -0.00004 -0.00005 2.09243 A2 2.09057 0.00006 0.00016 0.00011 0.00028 2.09084 A3 2.10015 -0.00004 -0.00015 -0.00008 -0.00023 2.09992 A4 2.10458 -0.00002 -0.00010 0.00000 -0.00010 2.10448 A5 2.08598 0.00005 0.00023 0.00006 0.00028 2.08626 A6 2.09263 -0.00004 -0.00013 -0.00006 -0.00018 2.09245 A7 2.11113 0.00000 -0.00026 0.00020 -0.00007 2.11106 A8 2.10011 -0.00002 0.00019 -0.00026 -0.00007 2.10004 A9 2.07194 0.00002 0.00007 0.00006 0.00014 2.07208 A10 2.06519 0.00003 0.00043 -0.00021 0.00022 2.06541 A11 2.13375 -0.00001 -0.00050 0.00034 -0.00017 2.13358 A12 2.08424 -0.00002 0.00007 -0.00013 -0.00006 2.08418 A13 2.08253 0.00001 0.00019 -0.00011 0.00007 2.08260 A14 2.06153 0.00001 0.00031 -0.00016 0.00014 2.06167 A15 2.13913 -0.00001 -0.00049 0.00028 -0.00021 2.13891 A16 2.11047 -0.00001 -0.00024 0.00016 -0.00008 2.11040 A17 2.10240 -0.00002 0.00009 -0.00023 -0.00014 2.10225 A18 2.07031 0.00003 0.00015 0.00007 0.00022 2.07054 A19 2.11837 0.00001 -0.00019 0.00018 -0.00001 2.11835 A20 2.07360 0.00001 0.00011 -0.00004 0.00007 2.07366 A21 2.09122 -0.00003 0.00008 -0.00014 -0.00005 2.09117 A22 2.10840 -0.00001 -0.00011 0.00002 -0.00009 2.10831 A23 2.09895 -0.00004 -0.00008 0.00000 -0.00008 2.09887 A24 2.07582 0.00005 0.00019 -0.00002 0.00017 2.07598 A25 2.07609 -0.00001 0.00001 -0.00003 -0.00002 2.07606 A26 2.07908 0.00001 -0.00025 -0.00018 -0.00043 2.07864 A27 2.12695 0.00000 0.00020 0.00023 0.00042 2.12736 A28 2.11773 0.00002 -0.00009 0.00013 0.00004 2.11778 A29 2.07370 0.00000 -0.00021 0.00008 -0.00012 2.07358 A30 2.09174 -0.00001 0.00029 -0.00021 0.00008 2.09182 A31 2.00397 0.00002 -0.00033 0.00031 -0.00001 2.00396 A32 2.00365 -0.00004 -0.00042 -0.00048 -0.00090 2.00275 A33 1.94199 0.00000 -0.00024 -0.00019 -0.00043 1.94156 D1 0.00017 0.00000 0.00013 -0.00004 0.00009 0.00026 D2 3.14136 0.00000 0.00005 0.00000 0.00005 3.14142 D3 -3.14127 0.00000 0.00022 -0.00007 0.00015 -3.14112 D4 -0.00007 0.00000 0.00014 -0.00002 0.00012 0.00004 D5 -0.00047 0.00000 -0.00005 0.00005 0.00000 -0.00048 D6 -3.14153 0.00000 0.00015 -0.00007 0.00007 -3.14145 D7 3.14096 0.00000 -0.00014 0.00007 -0.00007 3.14089 D8 -0.00009 0.00000 0.00005 -0.00005 0.00001 -0.00008 D9 0.00058 0.00000 -0.00006 0.00001 -0.00006 0.00052 D10 3.14099 0.00000 -0.00002 0.00001 -0.00002 3.14097 D11 -3.14062 0.00000 0.00002 -0.00004 -0.00003 -3.14064 D12 -0.00021 0.00000 0.00006 -0.00004 0.00002 -0.00019 D13 -0.00099 0.00000 -0.00008 0.00003 -0.00005 -0.00104 D14 -3.13765 0.00001 0.00047 0.00012 0.00059 -3.13706 D15 -3.14142 0.00000 -0.00012 0.00003 -0.00009 -3.14151 D16 0.00511 0.00001 0.00043 0.00012 0.00055 0.00566 D17 0.00068 0.00000 0.00016 -0.00003 0.00013 0.00081 D18 -3.13995 0.00000 -0.00013 0.00001 -0.00011 -3.14007 D19 3.13748 -0.00001 -0.00038 -0.00011 -0.00049 3.13699 D20 -0.00315 -0.00001 -0.00067 -0.00007 -0.00074 -0.00389 D21 -3.14097 0.00000 0.00020 0.00016 0.00036 -3.14061 D22 -0.00449 0.00000 0.00027 0.00025 0.00052 -0.00397 D23 0.00561 0.00001 0.00076 0.00025 0.00101 0.00662 D24 -3.14109 0.00001 0.00083 0.00034 0.00117 -3.13992 D25 0.00004 0.00000 -0.00010 -0.00001 -0.00011 -0.00007 D26 3.14110 0.00000 -0.00029 0.00011 -0.00018 3.14092 D27 3.14063 0.00000 0.00020 -0.00005 0.00015 3.14078 D28 -0.00150 0.00000 0.00001 0.00007 0.00008 -0.00142 D29 -0.00104 0.00000 -0.00012 -0.00010 -0.00022 -0.00126 D30 3.14076 0.00001 0.00036 0.00009 0.00046 3.14122 D31 3.14155 0.00000 -0.00042 -0.00006 -0.00047 3.14107 D32 0.00016 0.00000 0.00007 0.00013 0.00020 0.00036 D33 0.00294 0.00001 0.00083 0.00010 0.00093 0.00386 D34 -3.13125 0.00002 0.00117 0.00022 0.00140 -3.12986 D35 -3.13887 0.00000 0.00034 -0.00009 0.00025 -3.13862 D36 0.01013 0.00001 0.00069 0.00003 0.00072 0.01084 D37 -0.00054 -0.00001 -0.00074 0.00008 -0.00066 -0.00120 D38 -3.09333 0.00001 0.00062 -0.00042 0.00020 -3.09313 D39 3.13374 -0.00002 -0.00108 -0.00004 -0.00112 3.13262 D40 0.04096 0.00000 0.00028 -0.00054 -0.00026 0.04070 D41 -0.00375 0.00000 -0.00006 -0.00025 -0.00032 -0.00407 D42 -3.14019 0.00000 -0.00014 -0.00034 -0.00048 -3.14066 D43 3.08763 -0.00002 -0.00148 0.00024 -0.00123 3.08640 D44 -0.04880 -0.00002 -0.00155 0.00016 -0.00139 -0.05019 D45 -0.50761 -0.00009 -0.00972 -0.00245 -0.01218 -0.51979 D46 -2.79119 -0.00007 -0.00860 -0.00200 -0.01060 -2.80179 D47 2.68427 -0.00007 -0.00832 -0.00296 -0.01128 2.67299 D48 0.40069 -0.00005 -0.00720 -0.00251 -0.00970 0.39099 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.016281 0.001800 NO RMS Displacement 0.002489 0.001200 NO Predicted change in Energy=-1.236179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118087 0.013530 -0.049104 2 6 0 -0.115541 0.005152 1.367477 3 6 0 1.071212 -0.006940 2.065774 4 6 0 2.320456 -0.010679 1.385454 5 6 0 2.314667 -0.002855 -0.047778 6 6 0 1.074836 0.009279 -0.737619 7 1 0 1.083574 0.015769 -1.825554 8 6 0 3.565246 -0.008543 -0.722795 9 6 0 4.750534 -0.019690 -0.031018 10 6 0 4.763614 -0.030675 1.394904 11 6 0 3.557814 -0.028487 2.076476 12 1 0 3.550651 -0.035891 3.165023 13 7 0 5.990500 0.017345 2.064079 14 1 0 6.764522 -0.401893 1.563323 15 1 0 5.961516 -0.298563 3.025892 16 1 0 5.697694 -0.012868 -0.566218 17 1 0 3.573895 -0.003062 -1.810447 18 1 0 1.068352 -0.012757 3.153506 19 1 0 -1.060348 0.008731 1.905056 20 1 0 -1.061921 0.023494 -0.587281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416608 0.000000 3 C 2.426430 1.377007 0.000000 4 C 2.829317 2.436114 1.422483 0.000000 5 C 2.432810 2.812281 2.452203 1.433265 0.000000 6 C 1.377365 2.418355 2.803442 2.461586 1.418877 7 H 2.144707 3.410782 3.891415 3.441097 2.162505 8 C 3.744501 4.232920 3.741166 2.448310 1.421136 9 C 4.868768 5.063110 4.234868 2.812784 2.435982 10 C 5.090984 4.879363 3.752927 2.443258 2.842436 11 C 4.246423 3.741303 2.486718 1.417351 2.461408 12 H 4.877776 4.083359 2.712343 2.163535 3.442505 13 N 6.463776 6.145660 4.919348 3.732365 4.239351 14 H 7.081159 6.894875 5.729068 4.464797 4.749324 15 H 6.820160 6.306600 4.992188 4.003903 4.778535 16 H 5.838785 6.126434 5.322758 3.900611 3.422535 17 H 4.090640 4.869415 4.613949 3.432921 2.166254 18 H 3.415412 2.142853 1.087751 2.166512 3.435348 19 H 2.169475 1.087045 2.137668 3.420555 3.899286 20 H 1.086533 2.171877 3.404392 3.915778 3.419518 6 7 8 9 10 6 C 0.000000 7 H 1.087990 0.000000 8 C 2.490518 2.715762 0.000000 9 C 3.743111 4.082672 1.372438 0.000000 10 C 4.261025 4.890420 2.433357 1.426024 0.000000 11 C 3.753097 4.620570 2.799352 2.421609 1.385099 12 H 4.621939 5.567316 3.887942 3.413892 2.145839 13 N 5.658033 6.261563 3.694482 2.434814 1.398339 14 H 6.151091 6.628130 3.951762 2.596950 2.042009 15 H 6.175632 6.886919 4.458573 3.299840 2.041288 16 H 4.626087 4.782975 2.138193 1.087933 2.172286 17 H 2.719634 2.490438 1.087700 2.133336 3.419133 18 H 3.891192 4.979165 4.610879 4.868234 4.092427 19 H 3.397461 4.302779 5.319964 6.124993 5.846396 20 H 2.142086 2.477202 4.629261 5.839171 6.153766 11 12 13 14 15 11 C 0.000000 12 H 1.088595 0.000000 13 N 2.433150 2.677270 0.000000 14 H 3.268904 3.609483 1.012732 0.000000 15 H 2.598483 2.429120 1.012780 1.671707 0.000000 16 H 3.400465 4.304937 2.646717 2.413381 3.613099 17 H 3.887040 4.975632 4.566437 4.660632 5.401688 18 H 2.712501 2.482434 5.041359 5.926758 4.903165 19 H 4.621493 4.780254 7.052647 7.843085 7.117393 20 H 5.332940 5.946354 7.534347 8.127684 7.904897 16 17 18 19 20 16 H 0.000000 17 H 2.461447 0.000000 18 H 5.938616 5.560455 0.000000 19 H 7.195749 5.939807 2.467884 0.000000 20 H 6.759745 4.794541 4.304980 2.492381 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945392 0.369209 0.006372 2 6 0 2.697411 -1.025522 0.003079 3 6 0 1.407577 -1.507657 -0.001810 4 6 0 0.295099 -0.621178 -0.004306 5 6 0 0.549150 0.789385 -0.000290 6 6 0 1.889793 1.253993 0.004989 7 1 0 2.069711 2.327001 0.007362 8 6 0 -0.565583 1.670859 -0.000893 9 6 0 -1.852834 1.194898 -0.006658 10 6 0 -2.112834 -0.207223 -0.007523 11 6 0 -1.043374 -1.087416 -0.003897 12 1 0 -1.224959 -2.160758 -0.005377 13 7 0 -3.436501 -0.653333 -0.072659 14 1 0 -4.116541 -0.028736 0.343334 15 1 0 -3.577960 -1.607636 0.235591 16 1 0 -2.692838 1.886174 -0.018048 17 1 0 -0.385636 2.743566 0.002487 18 1 0 1.221913 -2.579440 -0.004910 19 1 0 3.534798 -1.718665 0.004026 20 1 0 3.968233 0.735732 0.009772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8354776 0.8241344 0.6389312 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.1655642894 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000002 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -441.246179279 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068420 -0.000000737 0.000162919 2 6 -0.000071919 0.000000639 -0.000149450 3 6 0.000121962 0.000001010 0.000006876 4 6 -0.000043341 0.000007400 0.000262127 5 6 0.000017884 -0.000001208 -0.000262457 6 6 0.000083361 -0.000002746 -0.000009853 7 1 -0.000017493 -0.000004921 -0.000002586 8 6 -0.000100186 -0.000004875 -0.000009768 9 6 0.000064887 0.000004904 0.000155955 10 6 0.000025208 0.000000067 -0.000182650 11 6 -0.000055757 -0.000017350 0.000023142 12 1 0.000014389 0.000000741 0.000005740 13 7 0.000039779 0.000015667 0.000000044 14 1 -0.000007961 -0.000023641 0.000001878 15 1 -0.000002643 0.000014360 0.000005447 16 1 -0.000015419 0.000007969 -0.000025528 17 1 0.000006250 -0.000001483 -0.000010123 18 1 -0.000011294 0.000004831 0.000011106 19 1 0.000012784 0.000001615 0.000031671 20 1 0.000007929 -0.000002244 -0.000014490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262457 RMS 0.000071099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199128 RMS 0.000031211 Search for a local minimum. Step number 7 out of a maximum of 112 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= -2.28D-06 DEPred=-1.24D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 9.4080D-01 6.7041D-02 Trust test= 1.85D+00 RLast= 2.23D-02 DXMaxT set to 5.59D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00488 0.02667 0.02787 0.02802 0.02803 Eigenvalues --- 0.02810 0.02829 0.02831 0.02833 0.02835 Eigenvalues --- 0.02841 0.02848 0.02859 0.02863 0.02867 Eigenvalues --- 0.02868 0.04610 0.14827 0.15878 0.15957 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16048 0.21998 0.22286 0.22756 0.23549 Eigenvalues --- 0.24364 0.24474 0.24752 0.33214 0.33217 Eigenvalues --- 0.33225 0.33241 0.33246 0.33255 0.35492 Eigenvalues --- 0.42486 0.44440 0.44687 0.49487 0.49778 Eigenvalues --- 0.49964 0.50880 0.53159 0.55982 0.56261 Eigenvalues --- 0.56411 0.56653 0.57100 0.60867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.66370719D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61003 -0.93507 0.34451 -0.00620 -0.01327 Iteration 1 RMS(Cart)= 0.00085843 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67700 -0.00008 -0.00029 -0.00002 -0.00032 2.67669 R2 2.60284 0.00007 0.00027 -0.00005 0.00022 2.60307 R3 2.05325 0.00000 0.00004 -0.00005 -0.00001 2.05324 R4 2.60217 0.00008 0.00029 -0.00005 0.00024 2.60240 R5 2.05422 0.00000 0.00003 -0.00004 -0.00001 2.05421 R6 2.68810 -0.00005 -0.00018 -0.00003 -0.00021 2.68789 R7 2.05555 0.00001 -0.00002 0.00002 0.00001 2.05556 R8 2.70848 0.00020 0.00011 0.00033 0.00044 2.70892 R9 2.67841 -0.00001 0.00008 -0.00007 0.00001 2.67841 R10 2.68129 -0.00003 -0.00006 -0.00005 -0.00011 2.68118 R11 2.68556 -0.00004 -0.00005 -0.00005 -0.00010 2.68546 R12 2.05600 0.00001 -0.00002 0.00002 0.00000 2.05600 R13 2.59353 0.00007 0.00024 -0.00006 0.00017 2.59371 R14 2.05546 0.00001 -0.00002 0.00002 0.00001 2.05546 R15 2.69479 -0.00009 -0.00032 0.00000 -0.00032 2.69448 R16 2.05590 0.00000 0.00001 -0.00004 -0.00003 2.05587 R17 2.61746 0.00007 0.00021 -0.00007 0.00014 2.61760 R18 2.64248 0.00003 0.00013 0.00002 0.00015 2.64263 R19 2.05715 0.00001 -0.00003 0.00005 0.00002 2.05717 R20 1.91379 0.00000 0.00007 -0.00006 0.00001 1.91379 R21 1.91388 0.00001 0.00001 0.00002 0.00004 1.91391 A1 2.09243 0.00002 0.00001 0.00004 0.00005 2.09247 A2 2.09084 0.00002 0.00026 0.00000 0.00025 2.09110 A3 2.09992 -0.00004 -0.00026 -0.00004 -0.00030 2.09961 A4 2.10448 0.00002 -0.00002 0.00004 0.00002 2.10450 A5 2.08626 0.00002 0.00025 0.00001 0.00026 2.08653 A6 2.09245 -0.00003 -0.00023 -0.00005 -0.00028 2.09216 A7 2.11106 0.00000 0.00002 -0.00001 0.00001 2.11108 A8 2.10004 -0.00002 -0.00018 -0.00001 -0.00019 2.09986 A9 2.07208 0.00002 0.00016 0.00002 0.00017 2.07225 A10 2.06541 -0.00001 0.00002 -0.00003 -0.00001 2.06540 A11 2.13358 0.00004 0.00006 0.00005 0.00011 2.13370 A12 2.08418 -0.00003 -0.00009 -0.00002 -0.00011 2.08407 A13 2.08260 -0.00002 -0.00004 -0.00005 -0.00008 2.08252 A14 2.06167 -0.00001 0.00001 -0.00002 -0.00001 2.06166 A15 2.13891 0.00004 0.00003 0.00007 0.00009 2.13901 A16 2.11040 0.00000 0.00001 0.00000 0.00001 2.11040 A17 2.10225 -0.00001 -0.00018 0.00003 -0.00015 2.10211 A18 2.07054 0.00001 0.00017 -0.00003 0.00014 2.07068 A19 2.11835 0.00000 0.00003 -0.00003 0.00000 2.11835 A20 2.07366 0.00001 0.00012 0.00000 0.00012 2.07379 A21 2.09117 -0.00001 -0.00015 0.00003 -0.00012 2.09104 A22 2.10831 0.00002 -0.00001 0.00005 0.00003 2.10834 A23 2.09887 -0.00003 -0.00024 0.00000 -0.00024 2.09863 A24 2.07598 0.00001 0.00025 -0.00005 0.00020 2.07618 A25 2.07606 0.00003 0.00004 0.00005 0.00009 2.07616 A26 2.07864 0.00002 0.00000 0.00004 0.00004 2.07868 A27 2.12736 -0.00004 -0.00003 -0.00010 -0.00013 2.12723 A28 2.11778 -0.00001 0.00002 -0.00003 -0.00001 2.11777 A29 2.07358 0.00001 0.00006 0.00001 0.00008 2.07365 A30 2.09182 -0.00001 -0.00008 0.00001 -0.00007 2.09175 A31 2.00396 -0.00001 0.00007 -0.00021 -0.00013 2.00382 A32 2.00275 -0.00001 -0.00036 0.00005 -0.00031 2.00244 A33 1.94156 0.00000 -0.00012 -0.00005 -0.00017 1.94139 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00024 D2 3.14142 0.00000 0.00002 -0.00003 -0.00002 3.14140 D3 -3.14112 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D4 0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00004 D5 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00046 D6 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D7 3.14089 0.00000 -0.00001 0.00002 0.00001 3.14090 D8 -0.00008 0.00000 -0.00002 0.00000 -0.00001 -0.00010 D9 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D10 3.14097 0.00000 0.00000 0.00000 -0.00001 3.14097 D11 -3.14064 0.00000 -0.00002 0.00002 -0.00001 -3.14065 D12 -0.00019 0.00000 -0.00003 0.00002 0.00000 -0.00019 D13 -0.00104 0.00000 0.00001 0.00001 0.00003 -0.00101 D14 -3.13706 0.00000 0.00015 0.00009 0.00025 -3.13681 D15 -3.14151 0.00000 0.00002 0.00001 0.00003 -3.14149 D16 0.00566 0.00000 0.00016 0.00009 0.00024 0.00590 D17 0.00081 0.00000 -0.00002 -0.00001 -0.00003 0.00078 D18 -3.14007 0.00000 -0.00008 -0.00002 -0.00010 -3.14017 D19 3.13699 0.00000 -0.00016 -0.00008 -0.00024 3.13675 D20 -0.00389 0.00000 -0.00021 -0.00010 -0.00031 -0.00420 D21 -3.14061 0.00000 0.00012 0.00002 0.00014 -3.14047 D22 -0.00397 0.00000 0.00023 -0.00005 0.00017 -0.00379 D23 0.00662 0.00000 0.00027 0.00010 0.00036 0.00698 D24 -3.13992 0.00000 0.00037 0.00003 0.00039 -3.13953 D25 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00006 D26 3.14092 0.00000 0.00002 0.00001 0.00003 3.14095 D27 3.14078 0.00000 0.00007 0.00001 0.00008 3.14086 D28 -0.00142 0.00000 0.00008 0.00003 0.00010 -0.00132 D29 -0.00126 0.00000 0.00001 -0.00002 -0.00001 -0.00126 D30 3.14122 0.00000 0.00017 0.00007 0.00024 3.14146 D31 3.14107 0.00000 -0.00005 -0.00003 -0.00008 3.14099 D32 0.00036 0.00000 0.00011 0.00006 0.00017 0.00053 D33 0.00386 0.00000 0.00015 0.00014 0.00028 0.00414 D34 -3.12986 0.00000 0.00034 0.00015 0.00050 -3.12936 D35 -3.13862 0.00000 -0.00001 0.00004 0.00003 -3.13859 D36 0.01084 0.00000 0.00018 0.00006 0.00025 0.01109 D37 -0.00120 0.00000 -0.00010 -0.00014 -0.00023 -0.00144 D38 -3.09313 0.00000 -0.00028 0.00014 -0.00013 -3.09326 D39 3.13262 -0.00001 -0.00029 -0.00015 -0.00045 3.13217 D40 0.04070 0.00000 -0.00047 0.00012 -0.00035 0.04035 D41 -0.00407 0.00000 -0.00011 0.00002 -0.00009 -0.00417 D42 -3.14066 0.00000 -0.00021 0.00009 -0.00013 -3.14079 D43 3.08640 0.00000 0.00007 -0.00026 -0.00019 3.08621 D44 -0.05019 0.00000 -0.00003 -0.00019 -0.00022 -0.05041 D45 -0.51979 -0.00002 -0.00326 -0.00079 -0.00405 -0.52384 D46 -2.80179 -0.00001 -0.00280 -0.00055 -0.00335 -2.80514 D47 2.67299 -0.00003 -0.00345 -0.00051 -0.00395 2.66904 D48 0.39099 -0.00001 -0.00298 -0.00027 -0.00325 0.38773 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005847 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-2.181257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118121 0.013437 -0.048940 2 6 0 -0.115492 0.005089 1.367475 3 6 0 1.071395 -0.006941 2.065791 4 6 0 2.320525 -0.010657 1.385494 5 6 0 2.314690 -0.002837 -0.047972 6 6 0 1.074830 0.009232 -0.737641 7 1 0 1.083290 0.015694 -1.825580 8 6 0 3.565209 -0.008378 -0.722990 9 6 0 4.750591 -0.019373 -0.031191 10 6 0 4.763747 -0.030687 1.394561 11 6 0 3.557980 -0.028697 2.076345 12 1 0 3.551048 -0.036473 3.164900 13 7 0 5.990708 0.017340 2.063766 14 1 0 6.763953 -0.404987 1.564398 15 1 0 5.960856 -0.295986 3.026417 16 1 0 5.697600 -0.011969 -0.566621 17 1 0 3.573970 -0.002671 -1.810644 18 1 0 1.068371 -0.012729 3.153527 19 1 0 -1.060123 0.008643 1.905356 20 1 0 -1.061845 0.023346 -0.587299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416442 0.000000 3 C 2.426407 1.377132 0.000000 4 C 2.829342 2.436134 1.422372 0.000000 5 C 2.432866 2.812355 2.452304 1.433499 0.000000 6 C 1.377483 2.418346 2.803481 2.461677 1.418817 7 H 2.144725 3.410687 3.891455 3.441285 2.162540 8 C 3.744561 4.232941 3.741178 2.448459 1.421083 9 C 4.868855 5.063164 4.234852 2.812880 2.436015 10 C 5.090999 4.879445 3.752942 2.443321 2.842456 11 C 4.246449 3.741395 2.486703 1.417355 2.461536 12 H 4.877915 4.083624 2.712488 2.163594 3.442710 13 N 6.463848 6.145783 4.919373 3.732436 4.239451 14 H 7.081023 6.894470 5.728442 4.464478 4.749463 15 H 6.819642 6.305929 4.991310 4.003255 4.778318 16 H 5.838771 6.126423 5.322724 3.900692 3.422449 17 H 4.090892 4.869561 4.614071 3.433146 2.166287 18 H 3.415295 2.142856 1.087755 2.166525 3.435550 19 H 2.169484 1.087040 2.137604 3.420439 3.899357 20 H 1.086529 2.171879 3.404485 3.915801 3.419437 6 7 8 9 10 6 C 0.000000 7 H 1.087991 0.000000 8 C 2.490484 2.715917 0.000000 9 C 3.743142 4.082911 1.372530 0.000000 10 C 4.260984 4.890524 2.433313 1.425857 0.000000 11 C 3.753131 4.620723 2.799418 2.421593 1.385173 12 H 4.622074 5.567534 3.888017 3.413823 2.145873 13 N 5.658074 6.261770 3.694552 2.434765 1.398419 14 H 6.151186 6.628639 3.952393 2.597735 2.042002 15 H 6.175317 6.886920 4.458688 3.300033 2.041178 16 H 4.625981 4.783053 2.138120 1.087919 2.172250 17 H 2.719775 2.490792 1.087704 2.133348 3.419020 18 H 3.891235 4.979210 4.611030 4.868389 4.092687 19 H 3.397567 4.302807 5.319980 6.124981 5.846359 20 H 2.142005 2.476894 4.629152 5.839135 6.153715 11 12 13 14 15 11 C 0.000000 12 H 1.088605 0.000000 13 N 2.433196 2.677187 0.000000 14 H 3.268324 3.608347 1.012737 0.000000 15 H 2.597670 2.427694 1.012799 1.671629 0.000000 16 H 3.400518 4.304943 2.646830 2.415123 3.613848 17 H 3.887109 4.975712 4.566408 4.661413 5.401891 18 H 2.712698 2.482817 5.041615 5.926116 4.902326 19 H 4.621419 4.780312 7.052615 7.842417 7.116440 20 H 5.332963 5.946542 7.534367 8.127508 7.904381 16 17 18 19 20 16 H 0.000000 17 H 2.461196 0.000000 18 H 5.938793 5.560676 0.000000 19 H 7.195687 5.940000 2.467564 0.000000 20 H 6.759569 4.794583 4.304985 2.492699 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945425 0.369047 0.006446 2 6 0 2.697437 -1.025513 0.003050 3 6 0 1.407485 -1.507684 -0.001906 4 6 0 0.295085 -0.621285 -0.004361 5 6 0 0.549177 0.789510 -0.000267 6 6 0 1.889802 1.253987 0.005080 7 1 0 2.069960 2.326955 0.007539 8 6 0 -0.565524 1.670939 -0.000953 9 6 0 -1.852854 1.194932 -0.006877 10 6 0 -2.112858 -0.207019 -0.007483 11 6 0 -1.043440 -1.087380 -0.003724 12 1 0 -1.225224 -2.160700 -0.004888 13 7 0 -3.436590 -0.653185 -0.072630 14 1 0 -4.116153 -0.030154 0.346492 15 1 0 -3.577276 -1.608468 0.232991 16 1 0 -2.692686 1.886385 -0.018796 17 1 0 -0.385719 2.743675 0.002256 18 1 0 1.222015 -2.579506 -0.005089 19 1 0 3.534620 -1.718896 0.003969 20 1 0 3.968178 0.735801 0.009904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8353417 0.8241269 0.6389214 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.1599015660 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000001 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -441.246179608 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001050 -0.000000343 0.000017719 2 6 0.000004888 0.000000105 -0.000005819 3 6 0.000007462 0.000001059 -0.000016038 4 6 0.000012737 -0.000000523 0.000120955 5 6 0.000001562 0.000000377 -0.000120552 6 6 0.000003709 -0.000002301 0.000027731 7 1 -0.000005333 -0.000003582 -0.000000628 8 6 -0.000018325 -0.000002596 0.000023011 9 6 -0.000000642 -0.000001388 0.000006264 10 6 -0.000009366 0.000004245 -0.000019710 11 6 -0.000018548 -0.000001367 -0.000023546 12 1 0.000006328 0.000002772 0.000000263 13 7 0.000013253 0.000012114 -0.000005684 14 1 0.000008550 -0.000007168 -0.000009579 15 1 0.000002877 -0.000000213 -0.000005474 16 1 0.000002185 -0.000001771 -0.000007141 17 1 -0.000005598 -0.000002542 -0.000005913 18 1 0.000004451 0.000003358 0.000007441 19 1 -0.000002775 0.000002105 0.000011293 20 1 -0.000008463 -0.000002342 0.000005405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120955 RMS 0.000023900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080186 RMS 0.000009884 Search for a local minimum. Step number 8 out of a maximum of 112 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= -3.29D-07 DEPred=-2.18D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.54D-03 DXMaxT set to 5.59D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00481 0.02708 0.02771 0.02802 0.02803 Eigenvalues --- 0.02808 0.02824 0.02831 0.02833 0.02834 Eigenvalues --- 0.02841 0.02846 0.02861 0.02864 0.02867 Eigenvalues --- 0.02897 0.04603 0.13420 0.15852 0.15955 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16057 0.21998 0.22290 0.22521 0.23367 Eigenvalues --- 0.24250 0.24485 0.24756 0.33214 0.33217 Eigenvalues --- 0.33227 0.33241 0.33244 0.33264 0.35418 Eigenvalues --- 0.37050 0.44445 0.44731 0.49350 0.49513 Eigenvalues --- 0.49920 0.50883 0.53191 0.54640 0.56047 Eigenvalues --- 0.56282 0.56423 0.56693 0.57967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.65542497D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28207 -0.31113 -0.03019 0.08578 -0.02653 Iteration 1 RMS(Cart)= 0.00009398 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67669 -0.00001 -0.00006 0.00001 -0.00006 2.67663 R2 2.60307 0.00000 0.00002 0.00000 0.00002 2.60308 R3 2.05324 0.00001 0.00003 -0.00001 0.00002 2.05326 R4 2.60240 0.00000 0.00002 0.00000 0.00002 2.60242 R5 2.05421 0.00001 0.00003 -0.00001 0.00002 2.05423 R6 2.68789 -0.00001 -0.00002 -0.00002 -0.00004 2.68785 R7 2.05556 0.00000 0.00003 -0.00001 0.00001 2.05557 R8 2.70892 0.00008 0.00020 0.00005 0.00025 2.70917 R9 2.67841 -0.00002 0.00000 -0.00005 -0.00005 2.67836 R10 2.68118 -0.00002 -0.00001 -0.00003 -0.00004 2.68113 R11 2.68546 -0.00002 -0.00002 -0.00003 -0.00005 2.68541 R12 2.05600 0.00000 0.00003 -0.00001 0.00001 2.05602 R13 2.59371 0.00000 0.00002 0.00000 0.00002 2.59373 R14 2.05546 0.00000 0.00003 -0.00002 0.00001 2.05548 R15 2.69448 -0.00001 -0.00006 0.00000 -0.00006 2.69442 R16 2.05587 0.00000 0.00002 0.00000 0.00001 2.05588 R17 2.61760 0.00001 0.00002 0.00000 0.00003 2.61762 R18 2.64263 0.00001 0.00003 0.00002 0.00005 2.64268 R19 2.05717 0.00000 0.00002 -0.00001 0.00001 2.05717 R20 1.91379 0.00001 0.00001 0.00001 0.00003 1.91382 R21 1.91391 0.00000 0.00002 -0.00001 0.00001 1.91392 A1 2.09247 0.00000 0.00002 -0.00001 0.00001 2.09248 A2 2.09110 0.00000 0.00004 -0.00002 0.00002 2.09112 A3 2.09961 0.00000 -0.00006 0.00003 -0.00003 2.09958 A4 2.10450 0.00001 0.00001 -0.00001 0.00001 2.10451 A5 2.08653 0.00000 0.00004 -0.00002 0.00002 2.08655 A6 2.09216 0.00000 -0.00006 0.00003 -0.00003 2.09213 A7 2.11108 0.00000 0.00002 0.00002 0.00003 2.11111 A8 2.09986 0.00000 -0.00006 0.00002 -0.00004 2.09982 A9 2.07225 0.00000 0.00004 -0.00003 0.00000 2.07226 A10 2.06540 -0.00001 -0.00003 -0.00001 -0.00004 2.06536 A11 2.13370 0.00002 0.00006 0.00003 0.00009 2.13379 A12 2.08407 -0.00001 -0.00003 -0.00002 -0.00005 2.08403 A13 2.08252 -0.00001 -0.00003 -0.00001 -0.00005 2.08247 A14 2.06166 -0.00001 -0.00002 -0.00002 -0.00004 2.06162 A15 2.13901 0.00002 0.00006 0.00003 0.00008 2.13909 A16 2.11040 0.00001 0.00002 0.00002 0.00004 2.11044 A17 2.10211 0.00000 -0.00004 0.00001 -0.00003 2.10208 A18 2.07068 0.00000 0.00002 -0.00003 -0.00001 2.07066 A19 2.11835 0.00001 0.00001 0.00003 0.00004 2.11839 A20 2.07379 0.00000 0.00002 -0.00003 -0.00001 2.07378 A21 2.09104 0.00000 -0.00003 0.00000 -0.00003 2.09101 A22 2.10834 0.00000 0.00002 -0.00002 0.00000 2.10834 A23 2.09863 0.00000 -0.00004 0.00004 0.00000 2.09863 A24 2.07618 0.00000 0.00003 -0.00002 0.00000 2.07619 A25 2.07616 0.00001 0.00003 -0.00001 0.00002 2.07617 A26 2.07868 -0.00001 0.00002 -0.00003 -0.00001 2.07867 A27 2.12723 0.00000 -0.00004 0.00004 0.00000 2.12723 A28 2.11777 0.00000 -0.00001 0.00003 0.00003 2.11780 A29 2.07365 0.00000 0.00003 -0.00003 0.00000 2.07366 A30 2.09175 0.00000 -0.00003 0.00000 -0.00003 2.09172 A31 2.00382 0.00000 -0.00003 0.00001 -0.00002 2.00381 A32 2.00244 -0.00001 -0.00004 -0.00005 -0.00009 2.00235 A33 1.94139 0.00000 -0.00003 -0.00003 -0.00006 1.94133 D1 0.00024 0.00000 -0.00001 0.00000 -0.00001 0.00023 D2 3.14140 0.00000 -0.00001 -0.00001 -0.00002 3.14138 D3 -3.14112 0.00000 -0.00002 0.00000 -0.00002 -3.14115 D4 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 D5 -0.00046 0.00000 0.00001 0.00000 0.00000 -0.00046 D6 -3.14146 0.00000 -0.00001 0.00001 -0.00001 -3.14147 D7 3.14090 0.00000 0.00001 0.00000 0.00001 3.14091 D8 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00009 D9 0.00051 0.00000 0.00001 0.00000 0.00001 0.00052 D10 3.14097 0.00000 0.00000 0.00000 0.00000 3.14096 D11 -3.14065 0.00000 0.00000 0.00001 0.00001 -3.14063 D12 -0.00019 0.00000 -0.00001 0.00001 0.00000 -0.00019 D13 -0.00101 0.00000 0.00001 0.00000 0.00001 -0.00100 D14 -3.13681 0.00000 0.00002 0.00001 0.00003 -3.13678 D15 -3.14149 0.00000 0.00002 0.00001 0.00002 -3.14146 D16 0.00590 0.00000 0.00003 0.00001 0.00004 0.00594 D17 0.00078 0.00000 -0.00002 0.00000 -0.00002 0.00076 D18 -3.14017 0.00000 -0.00001 -0.00001 -0.00001 -3.14018 D19 3.13675 0.00000 -0.00003 -0.00001 -0.00004 3.13671 D20 -0.00420 0.00000 -0.00002 -0.00001 -0.00003 -0.00423 D21 -3.14047 0.00000 0.00003 -0.00001 0.00002 -3.14044 D22 -0.00379 0.00000 0.00004 -0.00001 0.00002 -0.00377 D23 0.00698 0.00000 0.00004 0.00000 0.00004 0.00702 D24 -3.13953 0.00000 0.00005 -0.00001 0.00004 -3.13949 D25 -0.00006 0.00000 0.00001 0.00000 0.00002 -0.00004 D26 3.14095 0.00000 0.00003 -0.00001 0.00003 3.14098 D27 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D28 -0.00132 0.00000 0.00002 0.00000 0.00002 -0.00130 D29 -0.00126 0.00000 0.00000 0.00001 0.00001 -0.00126 D30 3.14146 0.00000 0.00002 0.00001 0.00003 3.14149 D31 3.14099 0.00000 0.00001 0.00000 0.00001 3.14101 D32 0.00053 0.00000 0.00003 0.00000 0.00004 0.00057 D33 0.00414 0.00000 0.00000 0.00001 0.00001 0.00416 D34 -3.12936 0.00000 0.00002 0.00001 0.00003 -3.12933 D35 -3.13859 0.00000 -0.00002 0.00001 -0.00001 -3.13860 D36 0.01109 0.00000 0.00000 0.00001 0.00001 0.01110 D37 -0.00144 0.00000 0.00002 -0.00002 -0.00001 -0.00144 D38 -3.09326 0.00000 -0.00010 0.00004 -0.00006 -3.09332 D39 3.13217 0.00000 0.00000 -0.00002 -0.00002 3.13215 D40 0.04035 0.00000 -0.00012 0.00005 -0.00007 0.04027 D41 -0.00417 0.00000 -0.00004 0.00002 -0.00002 -0.00419 D42 -3.14079 0.00000 -0.00005 0.00002 -0.00002 -3.14081 D43 3.08621 0.00000 0.00009 -0.00006 0.00003 3.08625 D44 -0.05041 0.00000 0.00008 -0.00005 0.00003 -0.05038 D45 -0.52384 0.00000 -0.00035 -0.00008 -0.00043 -0.52426 D46 -2.80514 0.00000 -0.00023 0.00000 -0.00023 -2.80537 D47 2.66904 0.00000 -0.00047 -0.00001 -0.00048 2.66856 D48 0.38773 0.00000 -0.00036 0.00007 -0.00028 0.38745 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.481452D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3775 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3771 -DE/DX = 0.0 ! ! R5 R(2,19) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4335 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.4174 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4188 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4211 -DE/DX = 0.0 ! ! R12 R(6,7) 1.088 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3725 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0877 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4259 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0879 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3852 -DE/DX = 0.0 ! ! R18 R(10,13) 1.3984 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0127 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0128 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.89 -DE/DX = 0.0 ! ! A2 A(2,1,20) 119.8111 -DE/DX = 0.0 ! ! A3 A(6,1,20) 120.299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5787 -DE/DX = 0.0 ! ! A5 A(1,2,19) 119.5492 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.872 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9558 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.3129 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.7313 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3388 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.2519 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4085 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3195 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.1245 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.556 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9172 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4418 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.641 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.3727 -DE/DX = 0.0 ! ! A20 A(5,8,17) 118.8192 -DE/DX = 0.0 ! ! A21 A(9,8,17) 119.808 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.7989 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.2429 -DE/DX = 0.0 ! ! A24 A(10,9,16) 118.9566 -DE/DX = 0.0 ! ! A25 A(9,10,11) 118.9549 -DE/DX = 0.0 ! ! A26 A(9,10,13) 119.0997 -DE/DX = 0.0 ! ! A27 A(11,10,13) 121.8815 -DE/DX = 0.0 ! ! A28 A(4,11,10) 121.3391 -DE/DX = 0.0 ! ! A29 A(4,11,12) 118.8116 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.8487 -DE/DX = 0.0 ! ! A31 A(10,13,14) 114.8107 -DE/DX = 0.0 ! ! A32 A(10,13,15) 114.7313 -DE/DX = 0.0 ! ! A33 A(14,13,15) 111.2333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0139 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.9891 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -179.9731 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0266 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9925 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.9604 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.0055 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0293 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.9641 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.9458 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -0.011 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0581 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.726 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.9939 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 0.3382 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0448 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.9182 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.7225 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -0.2406 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) -179.9354 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) -0.2172 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.4001 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) -179.8817 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0033 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9632 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9581 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0755 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -0.0725 -DE/DX = 0.0 ! ! D30 D(4,5,8,17) 179.9922 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 179.9657 -DE/DX = 0.0 ! ! D32 D(6,5,8,17) 0.0304 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.2375 -DE/DX = 0.0 ! ! D34 D(5,8,9,16) -179.2992 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) -179.8278 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.6355 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0822 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) -177.2307 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.4603 -DE/DX = 0.0 ! ! D40 D(16,9,10,13) 2.3118 -DE/DX = 0.0 ! ! D41 D(9,10,11,4) -0.2387 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) -179.954 -DE/DX = 0.0 ! ! D43 D(13,10,11,4) 176.8271 -DE/DX = 0.0 ! ! D44 D(13,10,11,12) -2.8883 -DE/DX = 0.0 ! ! D45 D(9,10,13,14) -30.0136 -DE/DX = 0.0 ! ! D46 D(9,10,13,15) -160.7229 -DE/DX = 0.0 ! ! D47 D(11,10,13,14) 152.9248 -DE/DX = 0.0 ! ! D48 D(11,10,13,15) 22.2155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118121 0.013437 -0.048940 2 6 0 -0.115492 0.005089 1.367475 3 6 0 1.071395 -0.006941 2.065791 4 6 0 2.320525 -0.010657 1.385494 5 6 0 2.314690 -0.002837 -0.047972 6 6 0 1.074830 0.009232 -0.737641 7 1 0 1.083290 0.015694 -1.825580 8 6 0 3.565209 -0.008378 -0.722990 9 6 0 4.750591 -0.019373 -0.031191 10 6 0 4.763747 -0.030687 1.394561 11 6 0 3.557980 -0.028697 2.076345 12 1 0 3.551048 -0.036473 3.164900 13 7 0 5.990708 0.017340 2.063766 14 1 0 6.763953 -0.404987 1.564398 15 1 0 5.960856 -0.295986 3.026417 16 1 0 5.697600 -0.011969 -0.566621 17 1 0 3.573970 -0.002671 -1.810644 18 1 0 1.068371 -0.012729 3.153527 19 1 0 -1.060123 0.008643 1.905356 20 1 0 -1.061845 0.023346 -0.587299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416442 0.000000 3 C 2.426407 1.377132 0.000000 4 C 2.829342 2.436134 1.422372 0.000000 5 C 2.432866 2.812355 2.452304 1.433499 0.000000 6 C 1.377483 2.418346 2.803481 2.461677 1.418817 7 H 2.144725 3.410687 3.891455 3.441285 2.162540 8 C 3.744561 4.232941 3.741178 2.448459 1.421083 9 C 4.868855 5.063164 4.234852 2.812880 2.436015 10 C 5.090999 4.879445 3.752942 2.443321 2.842456 11 C 4.246449 3.741395 2.486703 1.417355 2.461536 12 H 4.877915 4.083624 2.712488 2.163594 3.442710 13 N 6.463848 6.145783 4.919373 3.732436 4.239451 14 H 7.081023 6.894470 5.728442 4.464478 4.749463 15 H 6.819642 6.305929 4.991310 4.003255 4.778318 16 H 5.838771 6.126423 5.322724 3.900692 3.422449 17 H 4.090892 4.869561 4.614071 3.433146 2.166287 18 H 3.415295 2.142856 1.087755 2.166525 3.435550 19 H 2.169484 1.087040 2.137604 3.420439 3.899357 20 H 1.086529 2.171879 3.404485 3.915801 3.419437 6 7 8 9 10 6 C 0.000000 7 H 1.087991 0.000000 8 C 2.490484 2.715917 0.000000 9 C 3.743142 4.082911 1.372530 0.000000 10 C 4.260984 4.890524 2.433313 1.425857 0.000000 11 C 3.753131 4.620723 2.799418 2.421593 1.385173 12 H 4.622074 5.567534 3.888017 3.413823 2.145873 13 N 5.658074 6.261770 3.694552 2.434765 1.398419 14 H 6.151186 6.628639 3.952393 2.597735 2.042002 15 H 6.175317 6.886920 4.458688 3.300033 2.041178 16 H 4.625981 4.783053 2.138120 1.087919 2.172250 17 H 2.719775 2.490792 1.087704 2.133348 3.419020 18 H 3.891235 4.979210 4.611030 4.868389 4.092687 19 H 3.397567 4.302807 5.319980 6.124981 5.846359 20 H 2.142005 2.476894 4.629152 5.839135 6.153715 11 12 13 14 15 11 C 0.000000 12 H 1.088605 0.000000 13 N 2.433196 2.677187 0.000000 14 H 3.268324 3.608347 1.012737 0.000000 15 H 2.597670 2.427694 1.012799 1.671629 0.000000 16 H 3.400518 4.304943 2.646830 2.415123 3.613848 17 H 3.887109 4.975712 4.566408 4.661413 5.401891 18 H 2.712698 2.482817 5.041615 5.926116 4.902326 19 H 4.621419 4.780312 7.052615 7.842417 7.116440 20 H 5.332963 5.946542 7.534367 8.127508 7.904381 16 17 18 19 20 16 H 0.000000 17 H 2.461196 0.000000 18 H 5.938793 5.560676 0.000000 19 H 7.195687 5.940000 2.467564 0.000000 20 H 6.759569 4.794583 4.304985 2.492699 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945425 0.369047 0.006446 2 6 0 2.697437 -1.025513 0.003050 3 6 0 1.407485 -1.507684 -0.001906 4 6 0 0.295085 -0.621285 -0.004361 5 6 0 0.549177 0.789510 -0.000267 6 6 0 1.889802 1.253987 0.005080 7 1 0 2.069960 2.326955 0.007539 8 6 0 -0.565524 1.670939 -0.000953 9 6 0 -1.852854 1.194932 -0.006877 10 6 0 -2.112858 -0.207019 -0.007483 11 6 0 -1.043440 -1.087380 -0.003724 12 1 0 -1.225224 -2.160700 -0.004888 13 7 0 -3.436590 -0.653185 -0.072630 14 1 0 -4.116153 -0.030154 0.346492 15 1 0 -3.577276 -1.608468 0.232991 16 1 0 -2.692686 1.886385 -0.018796 17 1 0 -0.385719 2.743675 0.002256 18 1 0 1.222015 -2.579506 -0.005089 19 1 0 3.534620 -1.718896 0.003969 20 1 0 3.968178 0.735801 0.009904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8353417 0.8241269 0.6389214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34166 -10.22642 -10.18985 -10.18724 -10.18548 Alpha occ. eigenvalues -- -10.18476 -10.18193 -10.18178 -10.17929 -10.17879 Alpha occ. eigenvalues -- -10.17542 -0.91740 -0.85627 -0.80104 -0.76118 Alpha occ. eigenvalues -- -0.72479 -0.70509 -0.62110 -0.60116 -0.58893 Alpha occ. eigenvalues -- -0.52212 -0.51301 -0.50296 -0.47334 -0.44339 Alpha occ. eigenvalues -- -0.43196 -0.41470 -0.40593 -0.40101 -0.38654 Alpha occ. eigenvalues -- -0.36513 -0.34580 -0.33577 -0.32252 -0.28862 Alpha occ. eigenvalues -- -0.26699 -0.22030 -0.19031 Alpha virt. eigenvalues -- -0.02675 0.00720 0.04317 0.07803 0.10295 Alpha virt. eigenvalues -- 0.11435 0.11709 0.12854 0.14204 0.17545 Alpha virt. eigenvalues -- 0.17728 0.19347 0.20605 0.21218 0.24541 Alpha virt. eigenvalues -- 0.27800 0.30149 0.32066 0.32979 0.34330 Alpha virt. eigenvalues -- 0.35161 0.38231 0.47687 0.50380 0.51957 Alpha virt. eigenvalues -- 0.52394 0.52968 0.54593 0.55378 0.56396 Alpha virt. eigenvalues -- 0.57563 0.58218 0.59579 0.60355 0.61672 Alpha virt. eigenvalues -- 0.61837 0.62443 0.62907 0.63306 0.63429 Alpha virt. eigenvalues -- 0.65151 0.68427 0.68541 0.69742 0.71286 Alpha virt. eigenvalues -- 0.76859 0.80943 0.82941 0.83265 0.84442 Alpha virt. eigenvalues -- 0.84603 0.85229 0.86082 0.87690 0.88723 Alpha virt. eigenvalues -- 0.90197 0.91064 0.93552 0.95382 0.96219 Alpha virt. eigenvalues -- 0.98575 1.01665 1.02278 1.04983 1.06655 Alpha virt. eigenvalues -- 1.09716 1.13039 1.14598 1.17813 1.21127 Alpha virt. eigenvalues -- 1.25106 1.26179 1.26602 1.33837 1.36131 Alpha virt. eigenvalues -- 1.40021 1.41870 1.43197 1.46498 1.47963 Alpha virt. eigenvalues -- 1.48399 1.49689 1.50701 1.51353 1.52698 Alpha virt. eigenvalues -- 1.57871 1.74045 1.76327 1.78103 1.85609 Alpha virt. eigenvalues -- 1.86233 1.87204 1.90738 1.91330 1.93779 Alpha virt. eigenvalues -- 1.94092 1.95134 1.96015 1.97460 2.02382 Alpha virt. eigenvalues -- 2.04300 2.05819 2.08733 2.14330 2.17032 Alpha virt. eigenvalues -- 2.18377 2.20442 2.20971 2.26365 2.28895 Alpha virt. eigenvalues -- 2.30942 2.32854 2.34633 2.35981 2.41334 Alpha virt. eigenvalues -- 2.45480 2.46560 2.51511 2.62369 2.62989 Alpha virt. eigenvalues -- 2.64022 2.65829 2.68914 2.73239 2.76231 Alpha virt. eigenvalues -- 2.78204 2.82150 2.87730 2.89034 2.92803 Alpha virt. eigenvalues -- 3.01394 3.11892 3.36254 3.48511 3.83819 Alpha virt. eigenvalues -- 4.08872 4.10258 4.12617 4.13404 4.16224 Alpha virt. eigenvalues -- 4.27247 4.36966 4.41070 4.54510 4.81842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908966 0.497728 -0.022162 -0.038312 -0.005035 0.519273 2 C 0.497728 4.896025 0.524047 -0.003446 -0.039492 -0.019798 3 C -0.022162 0.524047 5.105461 0.442645 -0.028910 -0.069170 4 C -0.038312 -0.003446 0.442645 4.675485 0.488163 -0.029743 5 C -0.005035 -0.039492 -0.028910 0.488163 4.717990 0.447873 6 C 0.519273 -0.019798 -0.069170 -0.029743 0.447873 5.100989 7 H -0.045888 0.004607 0.000535 0.004530 -0.042104 0.352531 8 C 0.008145 -0.000579 0.014806 -0.023391 0.441264 -0.091949 9 C -0.000344 0.000037 -0.000123 -0.039995 -0.015201 0.008623 10 C 0.000038 -0.000283 0.007041 0.012312 -0.031295 -0.000541 11 C -0.000468 0.007870 -0.085488 0.435308 -0.045512 0.015302 12 H 0.000015 0.000150 -0.009203 -0.035478 0.004859 -0.000179 13 N 0.000000 0.000001 -0.000144 0.003156 0.000899 0.000001 14 H 0.000000 0.000000 0.000004 -0.000037 -0.000027 -0.000001 15 H 0.000000 0.000000 0.000001 -0.000046 -0.000009 0.000000 16 H 0.000003 0.000000 0.000011 0.000805 0.002750 -0.000178 17 H 0.000150 0.000015 -0.000203 0.004624 -0.038596 -0.008320 18 H 0.004562 -0.046459 0.352028 -0.041199 0.004882 0.000540 19 H -0.041926 0.355809 -0.037701 0.002887 0.001019 0.004364 20 H 0.356733 -0.041596 0.004257 0.000989 0.002800 -0.037443 7 8 9 10 11 12 1 C -0.045888 0.008145 -0.000344 0.000038 -0.000468 0.000015 2 C 0.004607 -0.000579 0.000037 -0.000283 0.007870 0.000150 3 C 0.000535 0.014806 -0.000123 0.007041 -0.085488 -0.009203 4 C 0.004530 -0.023391 -0.039995 0.012312 0.435308 -0.035478 5 C -0.042104 0.441264 -0.015201 -0.031295 -0.045512 0.004859 6 C 0.352531 -0.091949 0.008623 -0.000541 0.015302 -0.000179 7 H 0.609182 -0.008515 0.000176 0.000013 -0.000186 0.000003 8 C -0.008515 5.103198 0.514625 -0.003392 -0.073521 0.000317 9 C 0.000176 0.514625 5.014516 0.490047 -0.044152 0.005521 10 C 0.000013 -0.003392 0.490047 4.534936 0.508018 -0.048206 11 C -0.000186 -0.073521 -0.044152 0.508018 5.269180 0.342207 12 H 0.000003 0.000317 0.005521 -0.048206 0.342207 0.622313 13 N 0.000000 0.004509 -0.064872 0.301848 -0.062950 -0.007444 14 H 0.000000 0.000005 -0.009392 -0.022454 0.005183 -0.000125 15 H 0.000000 -0.000149 0.005528 -0.022499 -0.008592 0.005985 16 H -0.000011 -0.033918 0.346332 -0.043101 0.005361 -0.000191 17 H 0.006564 0.349584 -0.042925 0.003437 0.000816 0.000021 18 H 0.000020 -0.000193 0.000012 0.000153 -0.009228 0.006741 19 H -0.000193 0.000010 0.000000 0.000003 -0.000195 -0.000012 20 H -0.005504 -0.000190 0.000003 0.000000 0.000011 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000003 0.000150 0.004562 2 C 0.000001 0.000000 0.000000 0.000000 0.000015 -0.046459 3 C -0.000144 0.000004 0.000001 0.000011 -0.000203 0.352028 4 C 0.003156 -0.000037 -0.000046 0.000805 0.004624 -0.041199 5 C 0.000899 -0.000027 -0.000009 0.002750 -0.038596 0.004882 6 C 0.000001 -0.000001 0.000000 -0.000178 -0.008320 0.000540 7 H 0.000000 0.000000 0.000000 -0.000011 0.006564 0.000020 8 C 0.004509 0.000005 -0.000149 -0.033918 0.349584 -0.000193 9 C -0.064872 -0.009392 0.005528 0.346332 -0.042925 0.000012 10 C 0.301848 -0.022454 -0.022499 -0.043101 0.003437 0.000153 11 C -0.062950 0.005183 -0.008592 0.005361 0.000816 -0.009228 12 H -0.007444 -0.000125 0.005985 -0.000191 0.000021 0.006741 13 N 6.998583 0.311137 0.312394 -0.006851 -0.000123 -0.000004 14 H 0.311137 0.422127 -0.031078 0.005355 -0.000008 0.000000 15 H 0.312394 -0.031078 0.418344 -0.000137 0.000004 0.000002 16 H -0.006851 0.005355 -0.000137 0.609436 -0.005688 0.000000 17 H -0.000123 -0.000008 0.000004 -0.005688 0.602015 0.000003 18 H -0.000004 0.000000 0.000002 0.000000 0.000003 0.611840 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005704 20 H 0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000188 19 20 1 C -0.041926 0.356733 2 C 0.355809 -0.041596 3 C -0.037701 0.004257 4 C 0.002887 0.000989 5 C 0.001019 0.002800 6 C 0.004364 -0.037443 7 H -0.000193 -0.005504 8 C 0.000010 -0.000190 9 C 0.000000 0.000003 10 C 0.000003 0.000000 11 C -0.000195 0.000011 12 H -0.000012 0.000000 13 N 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 -0.000011 18 H -0.005704 -0.000188 19 H 0.601819 -0.004929 20 H -0.004929 0.601323 Mulliken charges: 1 1 C -0.141477 2 C -0.134634 3 C -0.197731 4 C 0.140743 5 C 0.133681 6 C -0.192176 7 H 0.124240 8 C -0.200666 9 C -0.168418 10 C 0.313922 11 C -0.258963 12 H 0.112706 13 N -0.790142 14 H 0.319310 15 H 0.320250 16 H 0.120021 17 H 0.128642 18 H 0.122193 19 H 0.124752 20 H 0.123746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017731 2 C -0.009882 3 C -0.075538 4 C 0.140743 5 C 0.133681 6 C -0.067935 8 C -0.072024 9 C -0.048397 10 C 0.313922 11 C -0.146257 13 N -0.150582 Electronic spatial extent (au): = 1732.7844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6121 Y= -0.2085 Z= 1.1328 Tot= 1.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4967 YY= -55.7773 ZZ= -68.8769 XY= 1.1528 XZ= -4.7507 YZ= -0.8432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2203 YY= 2.9397 ZZ= -10.1599 XY= 1.1528 XZ= -4.7507 YZ= -0.8432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3748 YYY= -3.9982 ZZZ= 0.9532 XYY= -8.1072 XXY= -4.3240 XXZ= 19.3951 XZZ= -3.5343 YZZ= -0.4634 YYZ= 1.1807 XYZ= 3.2763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1437.8214 YYYY= -522.2197 ZZZZ= -71.5795 XXXY= 11.8851 XXXZ= -78.8564 YYYX= 20.0343 YYYZ= -2.1094 ZZZX= -4.1627 ZZZY= -0.7241 XXYY= -329.7700 XXZZ= -323.2896 YYZZ= -117.2354 XXYZ= -12.2068 YYXZ= -4.7647 ZZXY= 2.1107 N-N= 5.431599015660D+02 E-N=-2.108975003702D+03 KE= 4.369529564760D+02 B after Tr= 0.005030 -0.002084 -0.000406 Rot= 1.000000 0.000436 0.000276 -0.000744 Ang= 0.10 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 C,5,B7,4,A6,3,D5,0 C,8,B8,5,A7,4,D6,0 C,9,B9,8,A8,5,D7,0 C,4,B10,3,A9,2,D8,0 H,11,B11,4,A10,3,D9,0 N,10,B12,11,A11,4,D10,0 H,13,B13,10,A12,11,D11,0 H,13,B14,10,A13,11,D12,0 H,9,B15,10,A14,11,D13,0 H,8,B16,9,A15,10,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.4164415 B2=1.37713191 B3=1.42237201 B4=1.43349944 B5=1.41881742 B6=1.08799052 B7=1.42108326 B8=1.37252992 B9=1.42585732 B10=1.41735546 B11=1.08860491 B12=1.39841867 B13=1.01273669 B14=1.01279914 B15=1.08791852 B16=1.08770423 B17=1.08775488 B18=1.08704004 B19=1.08652853 A1=120.57872534 A2=120.95580007 A3=118.33877 A4=119.31950352 A5=118.64099091 A6=118.12449793 A7=121.37272985 A8=120.79894996 A9=122.25187476 A10=118.81158336 A11=121.88145345 A12=114.81067802 A13=114.73130284 A14=118.95659801 A15=119.80801964 A16=120.31288962 A17=119.5492297 A18=119.81106966 D1=0.02925321 D2=-0.0580535 D3=0.04482696 D4=179.96319273 D5=-179.91823112 D6=-0.07247353 D7=0.23748153 D8=-179.72599244 D9=-0.21724302 D10=176.82705161 D11=152.92478847 D12=22.21552004 D13=179.46028253 D14=-179.82782422 D15=179.96406844 D16=179.98908347 D17=-179.97310513 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C10H9N1\BESSELMAN\21-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H9N naphthyl ami ne\\0,1\C,-0.1185588761,0.0182037853,-0.0474294335\C,-0.1159300916,0.0 098564277,1.3689850314\C,1.0709571785,-0.0021740408,2.0673017\C,2.3200 866466,-0.0058897387,1.3870047732\C,2.3142524571,0.0019301692,-0.04646 14679\C,1.0743923252,0.0139991878,-0.7361309909\H,1.0828522427,0.02046 10521,-1.8240694245\C,3.5647711995,-0.0036111109,-0.7214798369\C,4.750 1533069,-0.0146060339,-0.02968019\C,4.7633089259,-0.0259195784,1.39607 15567\C,3.5575424741,-0.0239301796,2.0778550572\H,3.550610143,-0.03170 59998,3.1664101228\N,5.9902700165,0.0221070052,2.0652760953\H,6.763515 2853,-0.4002196072,1.5659089081\H,5.960417908,-0.2912194091,3.02792738 62\H,5.6971621066,-0.0072016375,-0.5651110606\H,3.5735315448,0.0020955 535,-1.8091338175\H,1.0679332278,-0.00796181,3.1550369797\H,-1.0605608 347,0.0134098771,1.9068662357\H,-1.0622832546,0.0281127338,-0.58578838 86\\Version=EM64L-G09RevD.01\State=1-A\HF=-441.2461796\RMSD=2.606e-09\ RMSF=2.390e-05\Dipole=0.6062201,-0.4529801,0.1869473\Quadrupole=4.9152 454,-7.4676543,2.5524088,-3.4986795,1.3081334,-1.3251989\PG=C01 [X(C10 H9N1)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 21 minutes 30.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:01:06 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" --------------------- C10H9N naphthyl amine --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.118120869,0.0134367938,-0.0489398594 C,0,-0.1154920845,0.0050894361,1.3674746055 C,0,1.0713951856,-0.0069410323,2.0657912741 C,0,2.3205246537,-0.0106567303,1.3854943473 C,0,2.3146904643,-0.0028368224,-0.0479718938 C,0,1.0748303323,0.0092321963,-0.7376414168 H,0,1.0832902498,0.0156940606,-1.8255798504 C,0,3.5652092066,-0.0083781024,-0.7229902628 C,0,4.750591314,-0.0193730254,-0.0311906159 C,0,4.763746933,-0.0306865699,1.3945611307 C,0,3.5579804812,-0.0286971711,2.0763446312 H,0,3.5510481501,-0.0364729914,3.1648996969 N,0,5.9907080236,0.0173400136,2.0637656693 H,0,6.7639532924,-0.4049865988,1.5643984821 H,0,5.9608559151,-0.2959864006,3.0264169603 H,0,5.6976001137,-0.0119686291,-0.5666214865 H,0,3.5739695519,-0.002671438,-1.8106442434 H,0,1.0683712349,-0.0127288015,3.1535265538 H,0,-1.0601228275,0.0086428856,1.9053558097 H,0,-1.0618452475,0.0233457422,-0.5872988146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3775 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3771 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4224 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4335 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4174 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4188 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4211 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.088 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3725 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4259 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0879 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3852 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.3984 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0127 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0128 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.89 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 119.8111 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 120.299 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5787 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 119.5492 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 119.872 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9558 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 120.3129 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 118.7313 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3388 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.2519 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.4085 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3195 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 118.1245 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 122.556 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9172 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.4418 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.641 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 121.3727 calculate D2E/DX2 analytically ! ! A20 A(5,8,17) 118.8192 calculate D2E/DX2 analytically ! ! A21 A(9,8,17) 119.808 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.7989 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 120.2429 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 118.9566 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 118.9549 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 119.0997 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 121.8815 calculate D2E/DX2 analytically ! ! A28 A(4,11,10) 121.3391 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 118.8116 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.8487 calculate D2E/DX2 analytically ! ! A31 A(10,13,14) 114.8107 calculate D2E/DX2 analytically ! ! A32 A(10,13,15) 114.7313 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 111.2333 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0139 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 179.9891 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -179.9731 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0266 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9925 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) 179.9604 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) -0.0055 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0293 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 179.9641 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -179.9458 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) -0.011 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0581 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.726 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -179.9939 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,11) 0.3382 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0448 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -179.9182 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 179.7225 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -0.2406 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) -179.9354 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,12) -0.2172 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,10) 0.4001 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,12) -179.8817 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.0033 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.9632 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 179.9581 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -0.0755 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) -0.0725 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,17) 179.9922 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 179.9657 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,17) 0.0304 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 0.2375 calculate D2E/DX2 analytically ! ! D34 D(5,8,9,16) -179.2992 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) -179.8278 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) 0.6355 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) -0.0822 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,13) -177.2307 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.4603 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,13) 2.3118 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,4) -0.2387 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,12) -179.954 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,4) 176.8271 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,12) -2.8883 calculate D2E/DX2 analytically ! ! D45 D(9,10,13,14) -30.0136 calculate D2E/DX2 analytically ! ! D46 D(9,10,13,15) -160.7229 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,14) 152.9248 calculate D2E/DX2 analytically ! ! D48 D(11,10,13,15) 22.2155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.118121 0.013437 -0.048940 2 6 0 -0.115492 0.005089 1.367475 3 6 0 1.071395 -0.006941 2.065791 4 6 0 2.320525 -0.010657 1.385494 5 6 0 2.314690 -0.002837 -0.047972 6 6 0 1.074830 0.009232 -0.737641 7 1 0 1.083290 0.015694 -1.825580 8 6 0 3.565209 -0.008378 -0.722990 9 6 0 4.750591 -0.019373 -0.031191 10 6 0 4.763747 -0.030687 1.394561 11 6 0 3.557980 -0.028697 2.076345 12 1 0 3.551048 -0.036473 3.164900 13 7 0 5.990708 0.017340 2.063766 14 1 0 6.763953 -0.404987 1.564398 15 1 0 5.960856 -0.295986 3.026417 16 1 0 5.697600 -0.011969 -0.566621 17 1 0 3.573970 -0.002671 -1.810644 18 1 0 1.068371 -0.012729 3.153527 19 1 0 -1.060123 0.008643 1.905356 20 1 0 -1.061845 0.023346 -0.587299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416442 0.000000 3 C 2.426407 1.377132 0.000000 4 C 2.829342 2.436134 1.422372 0.000000 5 C 2.432866 2.812355 2.452304 1.433499 0.000000 6 C 1.377483 2.418346 2.803481 2.461677 1.418817 7 H 2.144725 3.410687 3.891455 3.441285 2.162540 8 C 3.744561 4.232941 3.741178 2.448459 1.421083 9 C 4.868855 5.063164 4.234852 2.812880 2.436015 10 C 5.090999 4.879445 3.752942 2.443321 2.842456 11 C 4.246449 3.741395 2.486703 1.417355 2.461536 12 H 4.877915 4.083624 2.712488 2.163594 3.442710 13 N 6.463848 6.145783 4.919373 3.732436 4.239451 14 H 7.081023 6.894470 5.728442 4.464478 4.749463 15 H 6.819642 6.305929 4.991310 4.003255 4.778318 16 H 5.838771 6.126423 5.322724 3.900692 3.422449 17 H 4.090892 4.869561 4.614071 3.433146 2.166287 18 H 3.415295 2.142856 1.087755 2.166525 3.435550 19 H 2.169484 1.087040 2.137604 3.420439 3.899357 20 H 1.086529 2.171879 3.404485 3.915801 3.419437 6 7 8 9 10 6 C 0.000000 7 H 1.087991 0.000000 8 C 2.490484 2.715917 0.000000 9 C 3.743142 4.082911 1.372530 0.000000 10 C 4.260984 4.890524 2.433313 1.425857 0.000000 11 C 3.753131 4.620723 2.799418 2.421593 1.385173 12 H 4.622074 5.567534 3.888017 3.413823 2.145873 13 N 5.658074 6.261770 3.694552 2.434765 1.398419 14 H 6.151186 6.628639 3.952393 2.597735 2.042002 15 H 6.175317 6.886920 4.458688 3.300033 2.041178 16 H 4.625981 4.783053 2.138120 1.087919 2.172250 17 H 2.719775 2.490792 1.087704 2.133348 3.419020 18 H 3.891235 4.979210 4.611030 4.868389 4.092687 19 H 3.397567 4.302807 5.319980 6.124981 5.846359 20 H 2.142005 2.476894 4.629152 5.839135 6.153715 11 12 13 14 15 11 C 0.000000 12 H 1.088605 0.000000 13 N 2.433196 2.677187 0.000000 14 H 3.268324 3.608347 1.012737 0.000000 15 H 2.597670 2.427694 1.012799 1.671629 0.000000 16 H 3.400518 4.304943 2.646830 2.415123 3.613848 17 H 3.887109 4.975712 4.566408 4.661413 5.401891 18 H 2.712698 2.482817 5.041615 5.926116 4.902326 19 H 4.621419 4.780312 7.052615 7.842417 7.116440 20 H 5.332963 5.946542 7.534367 8.127508 7.904381 16 17 18 19 20 16 H 0.000000 17 H 2.461196 0.000000 18 H 5.938793 5.560676 0.000000 19 H 7.195687 5.940000 2.467564 0.000000 20 H 6.759569 4.794583 4.304985 2.492699 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945425 0.369047 0.006446 2 6 0 2.697437 -1.025513 0.003050 3 6 0 1.407485 -1.507684 -0.001906 4 6 0 0.295085 -0.621285 -0.004361 5 6 0 0.549177 0.789510 -0.000267 6 6 0 1.889802 1.253987 0.005080 7 1 0 2.069960 2.326955 0.007539 8 6 0 -0.565524 1.670939 -0.000953 9 6 0 -1.852854 1.194932 -0.006877 10 6 0 -2.112858 -0.207019 -0.007483 11 6 0 -1.043440 -1.087380 -0.003724 12 1 0 -1.225224 -2.160700 -0.004888 13 7 0 -3.436590 -0.653185 -0.072630 14 1 0 -4.116153 -0.030154 0.346492 15 1 0 -3.577276 -1.608468 0.232991 16 1 0 -2.692686 1.886385 -0.018796 17 1 0 -0.385719 2.743675 0.002256 18 1 0 1.222015 -2.579506 -0.005089 19 1 0 3.534620 -1.718896 0.003969 20 1 0 3.968178 0.735801 0.009904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8353417 0.8241269 0.6389214 Standard basis: 6-31G(d) (6D, 7F) There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.1599015660 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Initial guess from the checkpoint file: "/scratch/webmo-13362/379125/Gau-1255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=144971122. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -441.246179608 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 183 NBasis= 183 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 183 NOA= 38 NOB= 38 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10706396D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=144854780. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.75D-15 1.59D-09 XBig12= 3.10D+02 1.13D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.75D-15 1.59D-09 XBig12= 3.80D+01 8.37D-01. 60 vectors produced by pass 2 Test12= 8.75D-15 1.59D-09 XBig12= 3.53D-01 1.12D-01. 60 vectors produced by pass 3 Test12= 8.75D-15 1.59D-09 XBig12= 9.51D-04 3.89D-03. 60 vectors produced by pass 4 Test12= 8.75D-15 1.59D-09 XBig12= 1.08D-06 1.23D-04. 44 vectors produced by pass 5 Test12= 8.75D-15 1.59D-09 XBig12= 7.87D-10 4.32D-06. 4 vectors produced by pass 6 Test12= 8.75D-15 1.59D-09 XBig12= 5.51D-13 1.39D-07. 2 vectors produced by pass 7 Test12= 8.75D-15 1.59D-09 XBig12= 5.59D-16 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 350 with 63 vectors. Isotropic polarizability for W= 0.000000 111.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34166 -10.22642 -10.18985 -10.18724 -10.18548 Alpha occ. eigenvalues -- -10.18476 -10.18193 -10.18178 -10.17929 -10.17879 Alpha occ. eigenvalues -- -10.17542 -0.91740 -0.85627 -0.80104 -0.76118 Alpha occ. eigenvalues -- -0.72479 -0.70509 -0.62110 -0.60116 -0.58893 Alpha occ. eigenvalues -- -0.52212 -0.51301 -0.50296 -0.47334 -0.44339 Alpha occ. eigenvalues -- -0.43196 -0.41470 -0.40593 -0.40101 -0.38654 Alpha occ. eigenvalues -- -0.36513 -0.34580 -0.33577 -0.32252 -0.28862 Alpha occ. eigenvalues -- -0.26699 -0.22030 -0.19031 Alpha virt. eigenvalues -- -0.02675 0.00720 0.04317 0.07803 0.10295 Alpha virt. eigenvalues -- 0.11435 0.11709 0.12854 0.14204 0.17545 Alpha virt. eigenvalues -- 0.17728 0.19347 0.20605 0.21218 0.24541 Alpha virt. eigenvalues -- 0.27800 0.30149 0.32066 0.32979 0.34330 Alpha virt. eigenvalues -- 0.35161 0.38231 0.47687 0.50380 0.51957 Alpha virt. eigenvalues -- 0.52394 0.52968 0.54593 0.55378 0.56396 Alpha virt. eigenvalues -- 0.57563 0.58218 0.59579 0.60355 0.61672 Alpha virt. eigenvalues -- 0.61837 0.62443 0.62907 0.63306 0.63429 Alpha virt. eigenvalues -- 0.65151 0.68427 0.68541 0.69742 0.71286 Alpha virt. eigenvalues -- 0.76859 0.80943 0.82941 0.83265 0.84442 Alpha virt. eigenvalues -- 0.84603 0.85229 0.86082 0.87690 0.88723 Alpha virt. eigenvalues -- 0.90197 0.91064 0.93552 0.95382 0.96219 Alpha virt. eigenvalues -- 0.98575 1.01665 1.02278 1.04983 1.06655 Alpha virt. eigenvalues -- 1.09716 1.13039 1.14598 1.17813 1.21127 Alpha virt. eigenvalues -- 1.25106 1.26179 1.26602 1.33837 1.36131 Alpha virt. eigenvalues -- 1.40021 1.41870 1.43197 1.46498 1.47963 Alpha virt. eigenvalues -- 1.48399 1.49689 1.50701 1.51353 1.52698 Alpha virt. eigenvalues -- 1.57871 1.74045 1.76327 1.78103 1.85609 Alpha virt. eigenvalues -- 1.86233 1.87204 1.90738 1.91330 1.93779 Alpha virt. eigenvalues -- 1.94092 1.95134 1.96015 1.97460 2.02382 Alpha virt. eigenvalues -- 2.04300 2.05819 2.08733 2.14330 2.17032 Alpha virt. eigenvalues -- 2.18377 2.20442 2.20971 2.26365 2.28895 Alpha virt. eigenvalues -- 2.30942 2.32854 2.34633 2.35981 2.41334 Alpha virt. eigenvalues -- 2.45480 2.46560 2.51511 2.62369 2.62989 Alpha virt. eigenvalues -- 2.64022 2.65829 2.68914 2.73239 2.76231 Alpha virt. eigenvalues -- 2.78204 2.82150 2.87730 2.89034 2.92803 Alpha virt. eigenvalues -- 3.01394 3.11892 3.36254 3.48511 3.83819 Alpha virt. eigenvalues -- 4.08872 4.10258 4.12617 4.13404 4.16224 Alpha virt. eigenvalues -- 4.27247 4.36966 4.41070 4.54510 4.81842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908965 0.497728 -0.022162 -0.038312 -0.005035 0.519273 2 C 0.497728 4.896025 0.524047 -0.003446 -0.039492 -0.019798 3 C -0.022162 0.524047 5.105461 0.442645 -0.028910 -0.069170 4 C -0.038312 -0.003446 0.442645 4.675485 0.488163 -0.029743 5 C -0.005035 -0.039492 -0.028910 0.488163 4.717990 0.447873 6 C 0.519273 -0.019798 -0.069170 -0.029743 0.447873 5.100989 7 H -0.045888 0.004607 0.000535 0.004530 -0.042104 0.352531 8 C 0.008145 -0.000579 0.014806 -0.023391 0.441264 -0.091949 9 C -0.000344 0.000037 -0.000123 -0.039995 -0.015201 0.008623 10 C 0.000038 -0.000283 0.007041 0.012312 -0.031295 -0.000541 11 C -0.000468 0.007870 -0.085488 0.435308 -0.045512 0.015302 12 H 0.000015 0.000150 -0.009203 -0.035478 0.004859 -0.000179 13 N 0.000000 0.000001 -0.000144 0.003156 0.000899 0.000001 14 H 0.000000 0.000000 0.000004 -0.000037 -0.000027 -0.000001 15 H 0.000000 0.000000 0.000001 -0.000046 -0.000009 0.000000 16 H 0.000003 0.000000 0.000011 0.000805 0.002750 -0.000178 17 H 0.000150 0.000015 -0.000203 0.004624 -0.038596 -0.008320 18 H 0.004562 -0.046459 0.352028 -0.041199 0.004882 0.000540 19 H -0.041926 0.355809 -0.037701 0.002887 0.001019 0.004364 20 H 0.356733 -0.041596 0.004257 0.000989 0.002800 -0.037443 7 8 9 10 11 12 1 C -0.045888 0.008145 -0.000344 0.000038 -0.000468 0.000015 2 C 0.004607 -0.000579 0.000037 -0.000283 0.007870 0.000150 3 C 0.000535 0.014806 -0.000123 0.007041 -0.085488 -0.009203 4 C 0.004530 -0.023391 -0.039995 0.012312 0.435308 -0.035478 5 C -0.042104 0.441264 -0.015201 -0.031295 -0.045512 0.004859 6 C 0.352531 -0.091949 0.008623 -0.000541 0.015302 -0.000179 7 H 0.609182 -0.008515 0.000176 0.000013 -0.000186 0.000003 8 C -0.008515 5.103198 0.514625 -0.003392 -0.073521 0.000317 9 C 0.000176 0.514625 5.014516 0.490047 -0.044152 0.005521 10 C 0.000013 -0.003392 0.490047 4.534936 0.508018 -0.048206 11 C -0.000186 -0.073521 -0.044152 0.508018 5.269180 0.342207 12 H 0.000003 0.000317 0.005521 -0.048206 0.342207 0.622313 13 N 0.000000 0.004509 -0.064872 0.301848 -0.062950 -0.007444 14 H 0.000000 0.000005 -0.009392 -0.022454 0.005183 -0.000125 15 H 0.000000 -0.000149 0.005528 -0.022499 -0.008592 0.005985 16 H -0.000011 -0.033918 0.346332 -0.043101 0.005361 -0.000191 17 H 0.006564 0.349584 -0.042925 0.003437 0.000816 0.000021 18 H 0.000020 -0.000193 0.000012 0.000153 -0.009228 0.006741 19 H -0.000193 0.000010 0.000000 0.000003 -0.000195 -0.000012 20 H -0.005504 -0.000190 0.000003 0.000000 0.000011 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000003 0.000150 0.004562 2 C 0.000001 0.000000 0.000000 0.000000 0.000015 -0.046459 3 C -0.000144 0.000004 0.000001 0.000011 -0.000203 0.352028 4 C 0.003156 -0.000037 -0.000046 0.000805 0.004624 -0.041199 5 C 0.000899 -0.000027 -0.000009 0.002750 -0.038596 0.004882 6 C 0.000001 -0.000001 0.000000 -0.000178 -0.008320 0.000540 7 H 0.000000 0.000000 0.000000 -0.000011 0.006564 0.000020 8 C 0.004509 0.000005 -0.000149 -0.033918 0.349584 -0.000193 9 C -0.064872 -0.009392 0.005528 0.346332 -0.042925 0.000012 10 C 0.301848 -0.022454 -0.022499 -0.043101 0.003437 0.000153 11 C -0.062950 0.005183 -0.008592 0.005361 0.000816 -0.009228 12 H -0.007444 -0.000125 0.005985 -0.000191 0.000021 0.006741 13 N 6.998583 0.311137 0.312394 -0.006851 -0.000123 -0.000004 14 H 0.311137 0.422126 -0.031078 0.005355 -0.000008 0.000000 15 H 0.312394 -0.031078 0.418344 -0.000137 0.000004 0.000002 16 H -0.006851 0.005355 -0.000137 0.609436 -0.005688 0.000000 17 H -0.000123 -0.000008 0.000004 -0.005688 0.602015 0.000003 18 H -0.000004 0.000000 0.000002 0.000000 0.000003 0.611840 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005704 20 H 0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000188 19 20 1 C -0.041926 0.356733 2 C 0.355809 -0.041596 3 C -0.037701 0.004257 4 C 0.002887 0.000989 5 C 0.001019 0.002800 6 C 0.004364 -0.037443 7 H -0.000193 -0.005504 8 C 0.000010 -0.000190 9 C 0.000000 0.000003 10 C 0.000003 0.000000 11 C -0.000195 0.000011 12 H -0.000012 0.000000 13 N 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 -0.000011 18 H -0.005704 -0.000188 19 H 0.601819 -0.004929 20 H -0.004929 0.601323 Mulliken charges: 1 1 C -0.141477 2 C -0.134634 3 C -0.197731 4 C 0.140743 5 C 0.133681 6 C -0.192176 7 H 0.124240 8 C -0.200666 9 C -0.168418 10 C 0.313922 11 C -0.258964 12 H 0.112706 13 N -0.790142 14 H 0.319310 15 H 0.320250 16 H 0.120021 17 H 0.128642 18 H 0.122193 19 H 0.124752 20 H 0.123746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017731 2 C -0.009882 3 C -0.075538 4 C 0.140743 5 C 0.133681 6 C -0.067935 8 C -0.072024 9 C -0.048396 10 C 0.313922 11 C -0.146258 13 N -0.150582 APT charges: 1 1 C -0.107182 2 C 0.028244 3 C -0.046906 4 C 0.137541 5 C -0.141733 6 C 0.075813 7 H 0.011080 8 C 0.109214 9 C -0.121358 10 C 0.596643 11 C -0.235159 12 H 0.006182 13 N -0.736151 14 H 0.194028 15 H 0.179706 16 H 0.007516 17 H 0.014736 18 H 0.011291 19 H 0.007423 20 H 0.009070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.098112 2 C 0.035667 3 C -0.035615 4 C 0.137541 5 C -0.141733 6 C 0.086893 8 C 0.123951 9 C -0.113842 10 C 0.596643 11 C -0.228976 13 N -0.362417 Electronic spatial extent (au): = 1732.7844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6121 Y= -0.2085 Z= 1.1328 Tot= 1.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4967 YY= -55.7773 ZZ= -68.8769 XY= 1.1528 XZ= -4.7507 YZ= -0.8432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2203 YY= 2.9397 ZZ= -10.1599 XY= 1.1528 XZ= -4.7507 YZ= -0.8432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3748 YYY= -3.9982 ZZZ= 0.9532 XYY= -8.1072 XXY= -4.3240 XXZ= 19.3951 XZZ= -3.5343 YZZ= -0.4634 YYZ= 1.1807 XYZ= 3.2763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1437.8212 YYYY= -522.2197 ZZZZ= -71.5795 XXXY= 11.8851 XXXZ= -78.8564 YYYX= 20.0343 YYYZ= -2.1094 ZZZX= -4.1627 ZZZY= -0.7241 XXYY= -329.7700 XXZZ= -323.2896 YYZZ= -117.2354 XXYZ= -12.2068 YYXZ= -4.7647 ZZXY= 2.1107 N-N= 5.431599015660D+02 E-N=-2.108975007984D+03 KE= 4.369529576025D+02 Exact polarizability: 180.293 -2.999 117.176 -0.461 -0.010 36.142 Approx polarizability: 305.900 -7.338 207.758 1.321 0.249 56.347 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6064 -5.3940 -0.0007 -0.0001 0.0004 3.4609 Low frequencies --- 121.9033 183.8235 280.4935 Diagonal vibrational polarizability: 33.5394012 7.9319266 18.8554913 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 -- 121.9025 183.8235 280.4935 Red. masses -- 4.3785 3.5270 2.8127 Frc consts -- 0.0383 0.0702 0.1304 IR Inten -- 2.9851 1.1469 6.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 -0.11 0.02 2 6 0.00 0.00 0.08 0.00 0.00 0.22 -0.08 -0.10 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 0.10 -0.10 0.02 -0.02 4 6 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.13 -0.01 5 6 0.00 0.00 -0.12 0.00 0.00 -0.13 0.02 0.12 -0.02 6 6 0.00 0.00 0.10 0.00 0.00 -0.21 0.07 0.00 0.00 7 1 0.00 0.00 0.19 0.00 0.00 -0.32 0.20 -0.03 0.00 8 6 0.00 0.00 -0.15 0.00 0.00 0.09 -0.03 0.09 -0.02 9 6 0.00 0.00 -0.09 0.00 0.00 0.23 -0.03 0.05 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 11 6 0.00 0.00 -0.16 0.00 0.00 -0.19 0.04 0.11 0.04 12 1 0.00 0.00 -0.15 0.00 0.00 -0.28 0.08 0.10 0.07 13 7 -0.01 0.00 0.29 0.00 0.01 -0.02 0.09 -0.21 -0.02 14 1 0.08 0.02 0.41 0.02 -0.07 0.14 -0.03 -0.51 0.24 15 1 0.05 0.02 0.39 0.02 -0.05 -0.20 0.36 -0.33 -0.27 16 1 0.00 0.00 -0.05 0.00 0.00 0.47 -0.05 0.03 -0.01 17 1 0.00 0.00 -0.17 0.00 0.00 0.20 -0.07 0.10 -0.03 18 1 0.00 0.00 -0.25 0.00 0.00 0.22 -0.23 0.04 -0.03 19 1 0.00 0.00 0.16 0.00 0.00 0.45 -0.12 -0.16 0.00 20 1 0.00 0.00 0.45 0.00 0.00 -0.01 0.02 -0.19 0.05 4 5 6 A A A Frequencies -- 293.2156 300.1384 407.8006 Red. masses -- 2.0325 1.6326 3.2848 Frc consts -- 0.1030 0.0867 0.3218 IR Inten -- 7.7534 19.5281 1.5670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.10 0.00 0.01 -0.09 0.00 0.00 0.03 2 6 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.14 3 6 0.03 -0.01 -0.10 0.01 0.00 0.08 0.00 0.00 -0.18 4 6 0.00 -0.04 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.04 5 6 -0.01 -0.04 -0.09 0.00 -0.01 0.08 0.00 0.00 0.08 6 6 -0.02 0.00 -0.04 -0.01 0.00 0.04 0.00 0.00 -0.17 7 1 -0.06 0.00 -0.03 -0.02 0.00 0.04 0.01 0.00 -0.38 8 6 0.01 -0.02 -0.06 0.00 -0.01 0.04 0.00 0.00 0.25 9 6 0.01 -0.01 0.05 0.00 0.00 -0.09 0.00 0.00 -0.18 10 6 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 -0.10 11 6 -0.01 -0.02 0.16 -0.01 -0.01 -0.09 0.00 0.00 0.12 12 1 -0.03 -0.02 0.26 -0.01 -0.01 -0.07 0.00 0.00 0.34 13 7 -0.03 0.09 -0.08 -0.03 0.05 0.06 -0.01 -0.01 0.03 14 1 0.04 -0.18 0.43 0.13 -0.22 0.74 0.04 0.04 0.04 15 1 -0.02 -0.12 -0.71 0.10 -0.13 -0.44 0.02 0.04 0.17 16 1 0.01 -0.01 0.02 0.00 -0.01 -0.19 0.00 0.00 -0.29 17 1 0.03 -0.03 -0.11 0.01 -0.01 0.04 -0.01 0.00 0.47 18 1 0.06 -0.01 -0.16 0.02 -0.01 0.14 0.00 0.00 -0.33 19 1 0.04 0.04 0.00 0.01 0.01 -0.01 0.00 0.00 0.28 20 1 -0.01 0.05 0.22 0.00 0.02 -0.20 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 422.2298 465.1128 483.4380 Red. masses -- 4.0786 5.0659 2.5418 Frc consts -- 0.4284 0.6457 0.3500 IR Inten -- 0.8624 3.8088 13.5486 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.00 0.21 0.04 0.00 0.00 0.00 0.04 2 6 0.01 -0.04 0.00 0.15 0.05 0.00 0.00 0.00 0.07 3 6 -0.04 0.12 0.00 0.12 0.03 0.00 0.00 0.00 -0.12 4 6 0.01 0.16 0.00 -0.02 -0.05 0.00 0.00 0.00 0.17 5 6 0.09 0.15 0.00 0.08 -0.09 0.00 0.00 0.00 0.21 6 6 0.19 0.04 0.00 0.12 -0.05 0.00 0.00 0.00 -0.11 7 1 0.31 0.02 0.00 0.05 -0.03 0.00 0.00 0.00 -0.44 8 6 -0.06 -0.02 -0.01 0.05 -0.10 0.00 0.00 0.00 -0.10 9 6 -0.01 -0.20 0.01 -0.08 0.11 0.00 0.00 0.00 0.04 10 6 -0.08 -0.19 0.01 -0.25 0.12 -0.01 0.00 0.00 0.09 11 6 0.03 -0.05 0.00 -0.16 0.15 0.00 0.00 0.00 -0.11 12 1 0.26 -0.09 0.01 -0.25 0.16 0.00 -0.01 0.00 -0.46 13 7 -0.21 0.08 -0.01 -0.22 -0.17 -0.01 0.00 0.00 0.00 14 1 0.00 0.24 0.09 -0.38 -0.33 -0.02 -0.04 -0.03 -0.02 15 1 -0.47 0.10 -0.08 0.07 -0.17 0.14 -0.02 -0.02 -0.10 16 1 -0.04 -0.23 -0.01 0.08 0.30 0.04 0.00 0.00 -0.15 17 1 -0.29 0.02 -0.02 0.12 -0.11 0.02 0.01 0.00 -0.46 18 1 -0.14 0.14 0.00 0.24 0.00 0.00 0.01 0.00 -0.44 19 1 -0.07 -0.14 -0.01 0.12 0.01 -0.01 0.00 0.00 -0.01 20 1 0.16 -0.14 0.01 0.19 0.08 0.01 0.00 0.00 -0.11 10 11 12 A A A Frequencies -- 530.3611 538.9202 615.0148 Red. masses -- 6.3024 2.9567 1.7537 Frc consts -- 1.0445 0.5059 0.3908 IR Inten -- 0.8612 31.7538 319.2831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 -0.01 -0.01 0.00 0.19 0.05 0.00 0.07 2 6 0.29 -0.18 0.00 0.00 0.00 -0.16 0.01 0.02 -0.07 3 6 0.23 -0.04 0.00 0.00 -0.01 0.08 -0.01 0.05 0.06 4 6 0.15 0.02 -0.01 0.01 0.00 0.21 -0.04 0.00 0.01 5 6 -0.16 0.07 0.00 0.00 0.00 -0.07 -0.01 -0.01 -0.02 6 6 -0.08 -0.16 0.00 -0.01 0.00 -0.14 0.01 -0.04 -0.06 7 1 0.10 -0.19 0.01 0.00 0.00 -0.26 0.00 -0.03 -0.06 8 6 -0.28 0.10 0.00 0.00 0.01 0.02 -0.01 0.00 0.06 9 6 -0.27 0.08 0.00 0.00 0.00 0.03 -0.01 0.01 -0.07 10 6 0.02 0.04 0.01 0.01 0.00 -0.20 -0.01 0.00 0.04 11 6 0.11 0.08 0.00 0.01 0.00 -0.03 -0.03 -0.03 -0.06 12 1 0.06 0.09 0.00 0.01 0.00 0.03 -0.04 -0.03 -0.07 13 7 0.01 0.09 0.00 -0.03 0.00 0.00 0.08 0.02 0.12 14 1 0.07 0.17 -0.03 0.18 0.00 0.35 -0.30 0.00 -0.55 15 1 -0.12 0.11 -0.02 0.12 0.05 0.27 -0.19 -0.16 -0.63 16 1 -0.38 -0.05 -0.02 -0.01 -0.01 0.30 -0.01 0.01 -0.12 17 1 -0.30 0.11 -0.01 0.00 0.00 0.20 -0.02 0.00 0.10 18 1 0.11 -0.02 0.00 0.00 -0.01 -0.12 0.01 0.05 0.08 19 1 0.33 -0.14 0.01 0.01 0.00 -0.49 -0.03 -0.03 -0.14 20 1 -0.08 0.09 -0.01 -0.01 0.00 0.35 0.05 0.01 0.15 13 14 15 A A A Frequencies -- 638.3804 664.3115 735.1467 Red. masses -- 5.3214 2.3947 4.2713 Frc consts -- 1.2777 0.6226 1.3600 IR Inten -- 6.6759 84.4360 8.1264 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.04 -0.01 -0.01 0.07 -0.18 -0.04 0.00 2 6 0.09 0.05 0.04 0.02 0.00 -0.09 0.12 -0.08 0.02 3 6 -0.03 0.30 -0.04 0.01 0.02 0.07 0.09 -0.04 0.01 4 6 -0.20 0.01 0.01 -0.01 0.00 -0.06 0.04 0.02 0.01 5 6 -0.13 -0.03 0.01 -0.02 0.00 -0.02 -0.03 0.08 -0.01 6 6 -0.03 -0.26 0.04 -0.02 -0.02 -0.08 -0.12 0.00 0.02 7 1 -0.10 -0.25 0.02 -0.02 -0.02 0.03 -0.03 -0.02 -0.08 8 6 0.01 0.18 -0.05 0.02 0.05 0.11 0.16 0.25 -0.01 9 6 0.07 0.03 0.05 0.03 0.00 -0.07 0.23 0.01 -0.02 10 6 0.07 -0.02 -0.07 0.02 0.00 0.23 -0.07 -0.06 0.00 11 6 -0.13 -0.20 0.03 -0.01 -0.02 -0.04 0.00 -0.05 -0.02 12 1 -0.17 -0.20 0.09 0.00 -0.02 -0.39 0.11 -0.07 0.11 13 7 0.06 -0.02 -0.04 -0.05 -0.02 -0.11 -0.18 -0.09 0.04 14 1 0.18 -0.05 0.22 0.13 -0.05 0.27 -0.35 -0.11 -0.21 15 1 0.23 0.04 0.26 0.10 0.10 0.38 -0.26 -0.16 -0.23 16 1 -0.02 -0.08 0.16 0.02 -0.02 -0.54 0.24 0.03 0.16 17 1 0.04 0.18 -0.02 0.03 0.04 -0.10 0.16 0.25 0.12 18 1 0.02 0.29 -0.08 0.00 0.02 0.28 0.01 -0.02 -0.11 19 1 -0.11 -0.18 0.06 0.01 -0.01 -0.02 0.23 0.06 -0.10 20 1 0.12 0.16 -0.10 -0.02 0.02 0.27 -0.24 0.11 -0.13 16 17 18 A A A Frequencies -- 761.8659 770.3368 783.1790 Red. masses -- 1.3683 2.8568 4.7794 Frc consts -- 0.4679 0.9988 1.7272 IR Inten -- 17.1101 1.1454 0.0702 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 0.01 0.00 -0.09 0.11 0.04 0.01 2 6 -0.01 0.01 0.03 -0.01 0.00 0.12 -0.04 0.02 0.00 3 6 -0.01 0.00 0.08 0.00 0.00 -0.04 0.03 -0.25 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.22 -0.05 -0.18 -0.01 5 6 0.00 -0.01 -0.01 0.00 0.00 -0.24 0.02 0.11 0.00 6 6 0.01 0.00 0.05 0.01 0.00 0.07 0.17 0.18 0.00 7 1 0.00 0.00 -0.46 0.01 0.00 0.25 0.27 0.18 -0.02 8 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.04 -0.08 0.25 0.00 9 6 -0.01 0.00 -0.02 -0.01 0.00 -0.13 -0.08 0.09 0.01 10 6 0.01 0.00 0.07 0.01 0.00 0.12 0.02 0.00 -0.01 11 6 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.13 -0.23 0.00 12 1 0.00 0.01 0.21 -0.01 0.00 -0.51 -0.33 -0.21 0.00 13 7 0.01 0.00 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.00 14 1 0.03 0.00 0.03 0.01 -0.03 0.06 -0.01 -0.04 0.01 15 1 0.02 0.03 0.06 0.02 0.01 0.00 0.06 -0.01 0.03 16 1 -0.02 0.00 0.05 -0.02 0.00 0.19 -0.23 -0.09 -0.02 17 1 -0.01 -0.02 0.14 -0.01 -0.01 0.46 -0.17 0.28 -0.01 18 1 0.00 0.00 -0.29 0.00 0.00 -0.47 0.23 -0.29 0.01 19 1 -0.01 0.00 -0.51 -0.01 0.00 -0.13 0.05 0.12 -0.01 20 1 0.02 0.00 -0.58 0.01 -0.01 -0.12 0.20 -0.20 -0.02 19 20 21 A A A Frequencies -- 821.9832 849.9310 882.9934 Red. masses -- 1.3973 1.5138 1.6760 Frc consts -- 0.5562 0.6443 0.7699 IR Inten -- 23.5771 57.5197 3.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.01 0.00 -0.05 0.00 0.00 -0.05 2 6 0.00 0.00 0.06 -0.01 0.01 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.11 4 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.12 5 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 0.09 6 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.09 7 1 0.00 0.00 0.24 0.00 0.00 0.24 0.01 0.00 0.41 8 6 0.01 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.03 9 6 0.00 0.00 0.10 -0.01 0.00 -0.04 0.00 0.00 -0.03 10 6 0.00 0.00 -0.05 0.01 0.00 0.10 0.00 0.00 -0.03 11 6 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.10 12 1 0.00 0.00 0.27 0.01 0.00 0.79 -0.01 0.00 -0.43 13 7 0.00 -0.01 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 14 1 0.00 0.02 -0.04 0.01 -0.01 0.02 0.00 -0.01 0.01 15 1 -0.02 0.00 0.01 0.00 0.02 0.05 0.01 0.00 -0.02 16 1 0.01 0.00 -0.65 -0.01 0.00 0.24 0.00 0.00 0.25 17 1 0.01 0.01 -0.45 0.00 0.00 0.16 -0.01 0.00 0.01 18 1 0.00 0.00 -0.36 0.00 0.00 -0.23 0.00 0.00 -0.49 19 1 0.00 0.00 -0.26 -0.01 0.00 0.04 0.01 0.00 -0.41 20 1 0.00 0.00 0.02 0.01 -0.01 0.37 -0.01 0.00 0.34 22 23 24 A A A Frequencies -- 914.9836 943.0955 955.2991 Red. masses -- 4.4615 1.2866 1.3281 Frc consts -- 2.2007 0.6742 0.7141 IR Inten -- 0.8415 1.0771 1.8306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.07 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 2 6 0.21 -0.17 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 3 6 0.07 0.13 0.00 0.00 0.00 0.06 0.00 0.00 0.05 4 6 -0.12 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 5 6 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 6 6 0.03 0.22 0.00 0.00 0.00 0.07 0.00 0.00 0.07 7 1 0.27 0.18 -0.02 0.00 0.00 -0.47 0.00 0.00 -0.38 8 6 0.00 -0.16 0.00 0.00 0.00 -0.07 0.00 0.00 0.11 9 6 0.03 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 -0.07 10 6 -0.03 0.07 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 -0.21 -0.08 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 12 1 -0.44 -0.04 0.08 0.00 0.00 -0.09 0.01 0.00 -0.01 13 7 0.12 0.05 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.39 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 0.00 -0.01 0.00 -0.01 -0.41 0.00 0.01 0.43 17 1 -0.17 -0.14 -0.01 0.00 0.00 0.46 0.00 0.00 -0.64 18 1 -0.08 0.15 0.00 0.00 0.00 -0.34 0.00 0.00 -0.32 19 1 0.26 -0.10 0.03 0.00 0.00 0.27 0.00 0.00 0.29 20 1 -0.20 -0.01 0.00 0.00 0.00 0.41 0.00 0.00 0.19 25 26 27 A A A Frequencies -- 973.8859 982.7547 1050.9828 Red. masses -- 3.5637 1.2603 2.2988 Frc consts -- 1.9914 0.7172 1.4960 IR Inten -- 3.1472 0.0270 2.3837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 0.00 0.00 0.08 -0.15 -0.15 0.00 2 6 -0.01 -0.03 0.00 0.00 0.00 -0.09 -0.09 0.19 0.00 3 6 0.00 0.15 0.00 0.00 0.00 0.07 0.08 0.08 0.00 4 6 0.05 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 5 6 0.05 -0.06 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.03 0.09 0.00 0.00 0.00 -0.06 0.05 -0.10 0.00 7 1 0.09 0.08 -0.01 0.00 0.00 0.38 0.48 -0.18 0.00 8 6 0.03 -0.08 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 9 6 -0.15 0.29 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 10 6 0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.09 -0.22 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 12 1 0.27 -0.26 -0.02 0.00 0.00 -0.03 -0.11 0.02 0.00 13 7 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.03 0.06 0.03 0.00 0.00 0.00 -0.03 -0.02 -0.01 15 1 -0.27 -0.03 -0.03 0.00 0.00 0.00 0.05 0.00 0.01 16 1 -0.06 0.41 -0.01 0.00 0.00 -0.05 0.00 -0.02 0.00 17 1 0.51 -0.15 0.02 0.01 0.00 0.08 -0.12 0.02 0.00 18 1 -0.12 0.17 0.02 0.00 0.00 -0.44 0.52 0.01 0.00 19 1 -0.06 -0.08 -0.03 0.00 0.00 0.61 0.06 0.39 0.00 20 1 -0.04 -0.17 0.02 0.00 0.00 -0.50 -0.08 -0.39 0.00 28 29 30 A A A Frequencies -- 1128.0719 1156.0637 1186.1431 Red. masses -- 1.4101 1.6630 1.2026 Frc consts -- 1.0573 1.3095 0.9969 IR Inten -- 0.0438 3.7826 8.1187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 -0.05 0.00 -0.04 0.04 0.00 2 6 0.03 0.00 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 3 6 -0.01 0.01 0.00 0.05 0.11 0.00 0.01 -0.01 0.00 4 6 -0.02 -0.02 0.00 0.03 -0.08 0.00 -0.05 0.00 0.00 5 6 0.03 -0.02 0.00 -0.03 -0.08 0.00 -0.01 -0.01 0.00 6 6 0.00 0.02 0.00 -0.02 0.11 0.00 0.05 -0.01 0.00 7 1 -0.02 0.02 0.00 -0.32 0.17 0.00 0.43 -0.08 0.00 8 6 0.01 0.03 0.00 0.00 0.06 0.00 0.06 0.02 0.00 9 6 -0.01 0.02 0.00 0.01 -0.05 0.00 -0.05 -0.03 0.00 10 6 0.00 -0.08 0.01 0.03 0.02 0.00 0.00 0.01 0.00 11 6 -0.07 0.09 0.00 0.03 0.06 0.00 0.01 0.03 0.00 12 1 -0.32 0.14 -0.01 -0.12 0.09 0.00 0.09 0.02 0.00 13 7 0.06 -0.08 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 14 1 0.55 0.36 0.14 -0.11 -0.05 -0.04 0.00 0.00 0.00 15 1 -0.60 -0.02 -0.12 0.03 -0.01 0.00 -0.01 0.00 -0.01 16 1 0.00 0.03 0.02 -0.23 -0.34 0.01 -0.35 -0.39 0.01 17 1 0.08 0.03 0.00 0.14 0.04 0.00 0.49 -0.05 0.00 18 1 -0.01 0.01 0.00 0.27 0.08 0.00 0.15 -0.03 0.00 19 1 0.07 0.05 0.00 -0.31 -0.38 0.00 -0.10 -0.13 0.00 20 1 0.00 -0.05 0.00 0.17 -0.48 0.00 -0.18 0.42 0.00 31 32 33 A A A Frequencies -- 1190.6784 1221.9548 1263.2709 Red. masses -- 1.1333 1.5525 1.9216 Frc consts -- 0.9466 1.3658 1.8068 IR Inten -- 1.1450 18.9796 16.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 -0.01 0.00 -0.06 -0.03 0.00 2 6 0.04 0.03 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 3 6 -0.03 -0.01 0.00 0.05 -0.05 0.00 -0.02 0.01 0.00 4 6 0.00 0.03 0.00 -0.14 0.07 0.00 -0.01 0.01 0.00 5 6 0.03 -0.05 0.00 -0.09 0.01 0.00 0.23 -0.05 0.00 6 6 0.01 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 7 1 -0.18 0.02 0.00 -0.13 0.06 0.00 -0.51 0.04 0.00 8 6 0.02 0.03 0.00 0.02 -0.01 0.00 0.01 0.06 0.00 9 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 10 6 0.00 -0.01 0.00 -0.08 -0.02 0.00 -0.06 -0.04 0.00 11 6 -0.02 0.01 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 12 1 0.02 0.00 0.00 0.65 -0.08 0.00 0.40 -0.08 0.00 13 7 0.00 0.02 0.00 0.05 0.01 -0.01 0.04 0.02 0.00 14 1 -0.09 -0.06 -0.03 0.15 0.08 0.04 0.03 0.01 0.00 15 1 0.11 0.01 0.02 0.02 0.02 0.00 0.12 0.02 0.03 16 1 -0.29 -0.33 0.01 0.12 0.15 0.00 -0.24 -0.16 0.00 17 1 0.27 -0.01 0.00 0.23 -0.05 0.00 -0.38 0.14 0.00 18 1 -0.44 0.06 0.00 0.44 -0.12 0.00 0.30 -0.04 0.00 19 1 0.40 0.46 0.00 0.12 0.11 0.00 -0.06 -0.09 0.00 20 1 0.10 -0.29 0.00 0.15 -0.36 0.00 -0.19 0.31 0.00 34 35 36 A A A Frequencies -- 1297.9245 1326.1806 1411.6633 Red. masses -- 1.8113 2.5273 3.9276 Frc consts -- 1.7978 2.6188 4.6114 IR Inten -- 4.9453 49.1261 2.6905 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.11 0.19 0.00 2 6 -0.04 0.00 0.00 0.00 -0.06 0.00 -0.13 -0.06 0.00 3 6 0.03 -0.05 0.00 -0.01 -0.01 0.00 0.26 -0.04 0.00 4 6 0.07 0.14 0.00 -0.16 0.04 0.00 0.04 0.21 0.00 5 6 0.04 0.15 0.00 0.00 0.03 0.00 -0.05 -0.16 0.00 6 6 -0.05 -0.06 0.00 0.05 -0.02 0.00 0.13 -0.09 0.00 7 1 -0.47 0.01 0.00 -0.30 0.04 0.00 0.01 -0.08 0.00 8 6 0.02 -0.05 0.00 0.04 -0.08 0.00 0.06 0.02 0.00 9 6 -0.03 -0.01 0.00 0.01 0.02 0.00 0.00 0.02 0.00 10 6 0.00 -0.02 0.00 0.20 0.16 -0.01 -0.07 0.05 0.00 11 6 -0.05 -0.06 0.00 0.08 -0.02 0.00 -0.06 -0.08 0.00 12 1 -0.53 0.01 0.00 -0.11 0.03 0.00 -0.14 -0.08 0.00 13 7 0.01 0.01 0.00 -0.11 -0.07 0.01 0.03 -0.02 0.00 14 1 -0.03 -0.03 -0.01 -0.06 -0.01 0.01 0.15 0.08 0.04 15 1 0.05 0.01 0.01 -0.39 -0.05 -0.06 -0.10 0.00 -0.02 16 1 -0.07 -0.05 0.00 -0.22 -0.27 0.00 -0.15 -0.15 0.00 17 1 0.50 -0.13 0.00 -0.46 0.00 0.00 -0.46 0.11 0.00 18 1 0.35 -0.11 0.00 0.36 -0.08 0.00 -0.42 0.08 0.00 19 1 -0.10 -0.07 0.00 0.26 0.25 0.00 -0.23 -0.17 0.00 20 1 0.02 -0.03 0.00 -0.02 0.05 0.00 0.07 -0.35 0.00 37 38 39 A A A Frequencies -- 1421.3183 1431.1764 1500.4163 Red. masses -- 2.0581 4.0030 2.5799 Frc consts -- 2.4497 4.8308 3.4220 IR Inten -- 1.6129 20.2219 3.7729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.05 -0.01 0.00 0.05 -0.13 0.00 2 6 0.06 0.09 0.00 0.05 0.03 0.00 -0.12 -0.01 0.00 3 6 0.01 -0.04 0.00 -0.06 -0.07 0.00 0.04 0.05 0.00 4 6 0.02 -0.06 0.00 0.07 0.21 0.00 0.15 -0.03 0.00 5 6 0.03 0.15 0.00 0.00 -0.16 0.00 -0.12 0.01 0.00 6 6 -0.13 -0.02 0.00 -0.09 0.06 0.00 0.10 0.05 0.00 7 1 0.17 -0.08 0.00 0.54 -0.04 0.00 -0.34 0.14 0.00 8 6 0.08 -0.08 0.00 -0.17 -0.06 0.00 -0.09 -0.03 0.00 9 6 0.02 0.03 0.00 0.19 0.16 0.00 0.11 -0.01 0.00 10 6 -0.03 0.11 0.00 0.16 -0.11 -0.01 -0.04 0.13 0.00 11 6 -0.06 -0.03 0.00 -0.20 0.04 0.00 -0.11 -0.04 0.00 12 1 0.39 -0.12 0.00 0.16 -0.01 0.00 0.37 -0.13 0.00 13 7 0.01 -0.04 0.00 -0.04 0.00 0.01 0.02 -0.04 0.00 14 1 0.17 0.10 0.04 -0.18 -0.12 -0.05 0.18 0.12 0.03 15 1 -0.21 -0.01 -0.03 0.02 -0.01 0.03 -0.18 -0.02 -0.05 16 1 -0.30 -0.36 0.01 -0.18 -0.30 0.00 -0.02 -0.19 0.00 17 1 -0.16 -0.05 0.00 -0.07 -0.09 0.00 0.16 -0.08 0.00 18 1 -0.32 0.01 0.00 0.39 -0.16 0.00 -0.06 0.08 0.00 19 1 -0.26 -0.30 0.00 -0.06 -0.12 0.00 0.11 0.28 0.00 20 1 0.13 -0.30 0.00 0.09 -0.09 0.00 -0.19 0.54 0.00 40 41 42 A A A Frequencies -- 1525.1723 1570.0603 1628.3183 Red. masses -- 2.3926 3.4370 6.7721 Frc consts -- 3.2791 4.9919 10.5791 IR Inten -- 19.8515 37.8472 1.3465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.00 -0.02 0.18 0.00 -0.06 0.24 0.00 2 6 0.06 0.13 0.00 -0.01 -0.13 0.00 -0.15 -0.22 0.00 3 6 0.10 -0.07 0.00 -0.09 0.06 0.00 0.13 0.12 0.00 4 6 -0.11 0.01 0.00 0.10 -0.01 0.00 -0.02 -0.27 0.00 5 6 0.06 0.00 0.00 0.17 -0.03 0.00 0.03 0.27 0.00 6 6 0.10 -0.03 0.00 -0.08 -0.07 0.00 0.08 -0.15 0.00 7 1 -0.32 0.04 0.00 0.24 -0.13 0.00 -0.19 -0.11 0.00 8 6 -0.13 0.03 0.00 -0.12 0.09 0.00 -0.11 -0.11 0.00 9 6 0.00 -0.06 0.00 -0.04 -0.17 0.00 0.13 0.18 0.00 10 6 0.15 0.02 0.00 0.05 0.21 0.00 0.11 -0.25 0.00 11 6 -0.06 0.04 0.00 -0.08 -0.06 0.00 -0.13 0.15 0.00 12 1 0.22 0.01 0.00 0.27 -0.12 0.00 0.27 0.10 0.00 13 7 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.02 0.03 0.00 14 1 -0.10 -0.07 -0.01 0.09 0.06 0.02 -0.18 -0.12 -0.04 15 1 -0.08 -0.01 0.00 -0.22 -0.02 -0.04 0.14 0.02 0.05 16 1 0.26 0.23 0.00 0.30 0.22 0.00 -0.14 -0.15 0.00 17 1 0.38 -0.05 0.00 0.39 0.01 0.00 0.12 -0.15 0.00 18 1 -0.43 0.01 0.00 0.29 0.00 0.00 -0.13 0.17 0.00 19 1 -0.34 -0.34 0.00 0.19 0.10 0.00 0.19 0.21 0.00 20 1 -0.12 0.01 0.00 0.17 -0.33 0.00 0.10 -0.23 0.00 43 44 45 A A A Frequencies -- 1665.4997 1686.1052 1699.1810 Red. masses -- 4.1739 2.1830 1.8659 Frc consts -- 6.8216 3.6565 3.1741 IR Inten -- 14.2593 15.5613 193.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.12 0.00 0.05 -0.03 0.00 -0.01 0.01 0.00 2 6 -0.19 -0.06 0.00 -0.07 -0.03 0.00 0.02 0.01 0.00 3 6 0.23 0.01 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 4 6 -0.05 0.03 0.00 -0.12 0.01 0.00 0.07 0.00 0.00 5 6 0.07 -0.01 0.00 0.12 -0.01 0.00 -0.07 0.01 0.00 6 6 -0.22 0.09 0.00 -0.10 0.03 0.00 0.03 0.00 0.00 7 1 0.29 0.02 0.00 0.14 -0.01 0.00 -0.05 0.01 0.00 8 6 0.13 0.03 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 9 6 -0.15 -0.07 0.00 0.08 0.03 0.00 -0.09 -0.04 0.00 10 6 0.15 -0.04 -0.01 -0.06 0.03 0.01 0.12 -0.02 0.01 11 6 -0.12 0.05 0.00 0.11 -0.02 0.00 -0.11 0.03 0.00 12 1 0.18 0.02 0.00 -0.16 0.01 0.00 0.14 -0.01 0.00 13 7 0.01 0.02 0.00 -0.07 -0.03 0.01 -0.10 -0.02 0.02 14 1 -0.27 -0.31 0.05 0.36 0.52 -0.14 0.28 0.52 -0.21 15 1 -0.25 0.09 0.11 0.53 -0.18 -0.21 0.62 -0.20 -0.24 16 1 0.11 0.25 0.00 -0.04 -0.11 0.00 0.03 0.13 0.00 17 1 -0.10 0.09 0.00 0.14 -0.05 0.00 -0.13 0.05 0.00 18 1 -0.24 0.11 0.00 -0.14 0.04 0.00 0.05 -0.01 0.00 19 1 0.08 0.29 0.00 0.02 0.09 0.00 0.00 -0.02 0.00 20 1 0.03 0.29 0.00 0.02 0.08 0.00 -0.01 -0.01 0.00 46 47 48 A A A Frequencies -- 3167.7709 3171.7667 3173.7434 Red. masses -- 1.0895 1.0861 1.0857 Frc consts -- 6.4414 6.4378 6.4432 IR Inten -- 15.8413 6.1518 15.9034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 3 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.05 0.00 7 1 0.00 -0.01 0.00 0.05 0.29 0.00 0.09 0.55 0.00 8 6 0.00 0.00 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.05 -0.04 0.00 -0.02 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.16 0.96 0.00 0.00 0.02 0.00 0.03 0.17 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.03 0.00 -0.55 0.46 -0.01 0.21 -0.17 0.00 17 1 0.00 0.03 0.00 -0.10 -0.59 0.00 0.02 0.16 0.00 18 1 -0.04 -0.21 0.00 0.01 0.09 0.00 0.08 0.50 0.00 19 1 -0.06 0.05 0.00 0.06 -0.05 0.00 0.32 -0.27 0.00 20 1 0.03 0.01 0.00 -0.12 -0.05 0.00 -0.34 -0.12 0.00 49 50 51 A A A Frequencies -- 3177.8344 3191.0163 3192.4450 Red. masses -- 1.0881 1.0948 1.0932 Frc consts -- 6.4740 6.5681 6.5641 IR Inten -- 0.2735 15.8241 51.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.01 0.00 0.04 0.01 0.00 2 6 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 3 6 0.01 0.05 0.00 0.00 0.01 0.00 0.01 0.04 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 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 1 0.11 0.63 0.00 0.00 0.00 0.00 -0.06 -0.33 0.00 8 6 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 0.02 0.00 9 6 -0.01 0.01 0.00 0.04 -0.03 0.00 -0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.03 -0.14 0.00 -0.01 -0.06 0.00 -0.01 -0.03 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.11 0.00 -0.46 0.37 -0.01 0.11 -0.09 0.00 17 1 0.00 0.01 0.00 0.12 0.74 0.00 -0.03 -0.21 0.00 18 1 -0.10 -0.62 0.00 -0.02 -0.15 0.00 -0.08 -0.46 0.00 19 1 -0.24 0.20 0.00 0.10 -0.08 0.00 0.47 -0.39 0.00 20 1 -0.17 -0.06 0.00 -0.19 -0.07 0.00 -0.45 -0.16 0.00 52 53 54 A A A Frequencies -- 3206.6956 3546.7542 3645.2963 Red. masses -- 1.0969 1.0479 1.0980 Frc consts -- 6.6455 7.7663 8.5967 IR Inten -- 32.0253 14.8027 7.6794 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.04 0.02 -0.03 -0.03 0.08 0.01 14 1 0.00 0.00 0.00 -0.48 0.45 0.27 0.47 -0.43 -0.29 15 1 0.00 0.00 0.00 -0.09 -0.67 0.19 -0.10 -0.67 0.21 16 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.43 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.70 -0.25 0.00 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 143.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 636.516303 2189.882644 2824.668411 X 0.999992 0.002026 -0.003479 Y -0.002033 0.999996 -0.002108 Z 0.003475 0.002115 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13607 0.03955 0.03066 Rotational constants (GHZ): 2.83534 0.82413 0.63892 Zero-point vibrational energy 431577.4 (Joules/Mol) 103.14947 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 175.39 264.48 403.57 421.87 431.83 (Kelvin) 586.73 607.49 669.19 695.56 763.07 775.38 884.87 918.49 955.79 1057.71 1096.15 1108.34 1126.82 1182.65 1222.86 1270.43 1316.46 1356.90 1374.46 1401.20 1413.96 1512.13 1623.04 1663.32 1706.59 1713.12 1758.12 1817.56 1867.42 1908.08 2031.07 2044.96 2059.14 2158.76 2194.38 2258.96 2342.78 2396.28 2425.93 2444.74 4557.71 4563.46 4566.30 4572.19 4591.15 4593.21 4613.71 5102.98 5244.76 Zero-point correction= 0.164379 (Hartree/Particle) Thermal correction to Energy= 0.172659 Thermal correction to Enthalpy= 0.173604 Thermal correction to Gibbs Free Energy= 0.131592 Sum of electronic and zero-point Energies= -441.081800 Sum of electronic and thermal Energies= -441.073520 Sum of electronic and thermal Enthalpies= -441.072576 Sum of electronic and thermal Free Energies= -441.114588 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.345 34.783 88.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 29.755 Vibrational 106.568 28.821 17.881 Vibration 1 0.609 1.931 3.070 Vibration 2 0.631 1.862 2.289 Vibration 3 0.680 1.710 1.531 Vibration 4 0.688 1.686 1.455 Vibration 5 0.693 1.673 1.416 Vibration 6 0.772 1.453 0.934 Vibration 7 0.785 1.422 0.884 Vibration 8 0.823 1.327 0.751 Vibration 9 0.840 1.287 0.701 Vibration 10 0.885 1.183 0.586 Vibration 11 0.894 1.164 0.568 Vibration 12 0.975 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.296630D-60 -60.527784 -139.370374 Total V=0 0.120562D+16 15.081209 34.725768 Vib (Bot) 0.620835D-74 -74.207024 -170.867987 Vib (Bot) 1 0.167566D+01 0.224185 0.516206 Vib (Bot) 2 0.109117D+01 0.037894 0.087253 Vib (Bot) 3 0.685263D+00 -0.164143 -0.377953 Vib (Bot) 4 0.651045D+00 -0.186389 -0.429176 Vib (Bot) 5 0.633581D+00 -0.198198 -0.456368 Vib (Bot) 6 0.434558D+00 -0.361953 -0.833426 Vib (Bot) 7 0.415153D+00 -0.381792 -0.879109 Vib (Bot) 8 0.364142D+00 -0.438729 -1.010212 Vib (Bot) 9 0.344931D+00 -0.462268 -1.064411 Vib (Bot) 10 0.301446D+00 -0.520791 -1.199164 Vib (Bot) 11 0.294286D+00 -0.531230 -1.223203 Vib (Bot) 12 0.239034D+00 -0.621540 -1.431149 Vib (V=0) 0.252331D+02 1.401970 3.228155 Vib (V=0) 1 0.224866D+01 0.351925 0.810337 Vib (V=0) 2 0.170027D+01 0.230519 0.530790 Vib (V=0) 3 0.134828D+01 0.129781 0.298832 Vib (V=0) 4 0.132089D+01 0.120867 0.278305 Vib (V=0) 5 0.130711D+01 0.116312 0.267818 Vib (V=0) 6 0.116245D+01 0.065374 0.150530 Vib (V=0) 7 0.114989D+01 0.060655 0.139663 Vib (V=0) 8 0.111855D+01 0.048654 0.112030 Vib (V=0) 9 0.110744D+01 0.044318 0.102047 Vib (V=0) 10 0.108384D+01 0.034965 0.080511 Vib (V=0) 11 0.108018D+01 0.033495 0.077124 Vib (V=0) 12 0.105420D+01 0.022923 0.052782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672658D+08 7.827794 18.024162 Rotational 0.710306D+06 5.851445 13.473451 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001021 -0.000000343 0.000017733 2 6 0.000004868 0.000000105 -0.000005834 3 6 0.000007453 0.000001059 -0.000016017 4 6 0.000012667 -0.000000523 0.000120936 5 6 0.000001560 0.000000376 -0.000120560 6 6 0.000003701 -0.000002300 0.000027718 7 1 -0.000005330 -0.000003582 -0.000000631 8 6 -0.000018299 -0.000002597 0.000022997 9 6 -0.000000626 -0.000001387 0.000006269 10 6 -0.000009290 0.000004249 -0.000019725 11 6 -0.000018504 -0.000001367 -0.000023505 12 1 0.000006323 0.000002773 0.000000276 13 7 0.000013229 0.000012104 -0.000005707 14 1 0.000008544 -0.000007163 -0.000009573 15 1 0.000002875 -0.000000212 -0.000005470 16 1 0.000002170 -0.000001771 -0.000007135 17 1 -0.000005601 -0.000002541 -0.000005912 18 1 0.000004455 0.000003358 0.000007441 19 1 -0.000002764 0.000002105 0.000011289 20 1 -0.000008450 -0.000002342 0.000005410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120936 RMS 0.000023896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080204 RMS 0.000009883 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 --- 0.00470 0.01452 0.01519 0.01627 0.01699 Eigenvalues --- 0.01826 0.01873 0.01901 0.02095 0.02213 Eigenvalues --- 0.02262 0.02327 0.02471 0.02526 0.02706 Eigenvalues --- 0.02778 0.02844 0.11101 0.11573 0.11675 Eigenvalues --- 0.11864 0.12439 0.12517 0.12849 0.13865 Eigenvalues --- 0.15180 0.17665 0.18413 0.19188 0.19640 Eigenvalues --- 0.19723 0.20362 0.21437 0.27667 0.29266 Eigenvalues --- 0.35031 0.35540 0.35692 0.35782 0.35909 Eigenvalues --- 0.35970 0.36170 0.37072 0.38049 0.39748 Eigenvalues --- 0.40938 0.42597 0.43920 0.46192 0.46427 Eigenvalues --- 0.49100 0.49265 0.51065 0.51999 Angle between quadratic step and forces= 60.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009621 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67669 -0.00001 0.00000 -0.00004 -0.00004 2.67664 R2 2.60307 0.00000 0.00000 0.00001 0.00001 2.60308 R3 2.05324 0.00001 0.00000 0.00002 0.00002 2.05326 R4 2.60240 0.00000 0.00000 0.00001 0.00001 2.60241 R5 2.05421 0.00001 0.00000 0.00002 0.00002 2.05422 R6 2.68789 -0.00001 0.00000 -0.00005 -0.00005 2.68785 R7 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 R8 2.70892 0.00008 0.00000 0.00029 0.00029 2.70921 R9 2.67841 -0.00002 0.00000 -0.00008 -0.00008 2.67833 R10 2.68118 -0.00002 0.00000 -0.00006 -0.00006 2.68112 R11 2.68546 -0.00002 0.00000 -0.00007 -0.00007 2.68538 R12 2.05600 0.00000 0.00000 0.00002 0.00002 2.05602 R13 2.59371 0.00000 0.00000 0.00002 0.00002 2.59373 R14 2.05546 0.00000 0.00000 0.00002 0.00002 2.05548 R15 2.69448 -0.00001 0.00000 -0.00006 -0.00006 2.69442 R16 2.05587 0.00000 0.00000 0.00001 0.00001 2.05588 R17 2.61760 0.00001 0.00000 0.00002 0.00002 2.61762 R18 2.64263 0.00001 0.00000 0.00007 0.00007 2.64270 R19 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 R20 1.91379 0.00001 0.00000 0.00003 0.00003 1.91383 R21 1.91391 0.00000 0.00000 0.00002 0.00002 1.91393 A1 2.09247 0.00000 0.00000 0.00000 0.00000 2.09248 A2 2.09110 0.00000 0.00000 0.00001 0.00001 2.09111 A3 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A4 2.10450 0.00001 0.00000 0.00001 0.00001 2.10451 A5 2.08653 0.00000 0.00000 0.00001 0.00001 2.08653 A6 2.09216 0.00000 0.00000 -0.00002 -0.00002 2.09215 A7 2.11108 0.00000 0.00000 0.00004 0.00004 2.11112 A8 2.09986 0.00000 0.00000 -0.00003 -0.00003 2.09982 A9 2.07225 0.00000 0.00000 -0.00001 -0.00001 2.07224 A10 2.06540 -0.00001 0.00000 -0.00005 -0.00005 2.06535 A11 2.13370 0.00002 0.00000 0.00010 0.00010 2.13380 A12 2.08407 -0.00001 0.00000 -0.00005 -0.00005 2.08402 A13 2.08252 -0.00001 0.00000 -0.00005 -0.00005 2.08247 A14 2.06166 -0.00001 0.00000 -0.00004 -0.00004 2.06162 A15 2.13901 0.00002 0.00000 0.00009 0.00009 2.13910 A16 2.11040 0.00001 0.00000 0.00005 0.00005 2.11045 A17 2.10211 0.00000 0.00000 -0.00003 -0.00003 2.10208 A18 2.07068 0.00000 0.00000 -0.00002 -0.00002 2.07065 A19 2.11835 0.00001 0.00000 0.00004 0.00004 2.11840 A20 2.07379 0.00000 0.00000 -0.00001 -0.00001 2.07377 A21 2.09104 0.00000 0.00000 -0.00003 -0.00003 2.09101 A22 2.10834 0.00000 0.00000 -0.00001 -0.00001 2.10833 A23 2.09863 0.00000 0.00000 0.00001 0.00001 2.09865 A24 2.07618 0.00000 0.00000 -0.00001 -0.00001 2.07618 A25 2.07616 0.00001 0.00000 0.00002 0.00002 2.07617 A26 2.07868 -0.00001 0.00000 -0.00001 -0.00001 2.07867 A27 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A28 2.11777 0.00000 0.00000 0.00004 0.00004 2.11780 A29 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 A30 2.09175 0.00000 0.00000 -0.00004 -0.00004 2.09172 A31 2.00382 0.00000 0.00000 -0.00007 -0.00007 2.00376 A32 2.00244 -0.00001 0.00000 -0.00012 -0.00012 2.00232 A33 1.94139 0.00000 0.00000 -0.00010 -0.00010 1.94128 D1 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 D2 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D3 -3.14112 0.00000 0.00000 -0.00003 -0.00003 -3.14115 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D6 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14147 D7 3.14090 0.00000 0.00000 0.00002 0.00002 3.14092 D8 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D9 0.00051 0.00000 0.00000 0.00001 0.00001 0.00052 D10 3.14097 0.00000 0.00000 -0.00001 -0.00001 3.14096 D11 -3.14065 0.00000 0.00000 0.00002 0.00002 -3.14063 D12 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D13 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00100 D14 -3.13681 0.00000 0.00000 0.00003 0.00003 -3.13678 D15 -3.14149 0.00000 0.00000 0.00002 0.00002 -3.14146 D16 0.00590 0.00000 0.00000 0.00004 0.00004 0.00594 D17 0.00078 0.00000 0.00000 -0.00002 -0.00002 0.00076 D18 -3.14017 0.00000 0.00000 -0.00001 -0.00001 -3.14018 D19 3.13675 0.00000 0.00000 -0.00004 -0.00004 3.13671 D20 -0.00420 0.00000 0.00000 -0.00003 -0.00003 -0.00423 D21 -3.14047 0.00000 0.00000 0.00002 0.00002 -3.14045 D22 -0.00379 0.00000 0.00000 0.00002 0.00002 -0.00377 D23 0.00698 0.00000 0.00000 0.00003 0.00003 0.00702 D24 -3.13953 0.00000 0.00000 0.00004 0.00004 -3.13949 D25 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D26 3.14095 0.00000 0.00000 0.00002 0.00002 3.14097 D27 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D28 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D29 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D30 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D31 3.14099 0.00000 0.00000 0.00002 0.00002 3.14101 D32 0.00053 0.00000 0.00000 0.00004 0.00004 0.00057 D33 0.00414 0.00000 0.00000 0.00001 0.00001 0.00416 D34 -3.12936 0.00000 0.00000 0.00002 0.00002 -3.12934 D35 -3.13859 0.00000 0.00000 -0.00001 -0.00001 -3.13859 D36 0.01109 0.00000 0.00000 0.00000 0.00000 0.01109 D37 -0.00144 0.00000 0.00000 -0.00001 -0.00001 -0.00144 D38 -3.09326 0.00000 0.00000 -0.00004 -0.00004 -3.09330 D39 3.13217 0.00000 0.00000 -0.00001 -0.00001 3.13216 D40 0.04035 0.00000 0.00000 -0.00004 -0.00004 0.04030 D41 -0.00417 0.00000 0.00000 -0.00002 -0.00002 -0.00418 D42 -3.14079 0.00000 0.00000 -0.00002 -0.00002 -3.14081 D43 3.08621 0.00000 0.00000 0.00002 0.00002 3.08623 D44 -0.05041 0.00000 0.00000 0.00001 0.00001 -0.05040 D45 -0.52384 0.00000 0.00000 -0.00049 -0.00049 -0.52433 D46 -2.80514 0.00000 0.00000 -0.00015 -0.00015 -2.80529 D47 2.66904 0.00000 0.00000 -0.00052 -0.00052 2.66852 D48 0.38773 0.00000 0.00000 -0.00018 -0.00018 0.38755 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-2.143124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3775 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3771 -DE/DX = 0.0 ! ! R5 R(2,19) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4335 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.4174 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4188 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4211 -DE/DX = 0.0 ! ! R12 R(6,7) 1.088 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3725 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0877 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4259 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0879 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3852 -DE/DX = 0.0 ! ! R18 R(10,13) 1.3984 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0127 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0128 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.89 -DE/DX = 0.0 ! ! A2 A(2,1,20) 119.8111 -DE/DX = 0.0 ! ! A3 A(6,1,20) 120.299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5787 -DE/DX = 0.0 ! ! A5 A(1,2,19) 119.5492 -DE/DX = 0.0 ! ! A6 A(3,2,19) 119.872 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9558 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.3129 -DE/DX = 0.0 ! ! A9 A(4,3,18) 118.7313 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3388 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.2519 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4085 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3195 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.1245 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.556 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9172 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4418 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.641 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.3727 -DE/DX = 0.0 ! ! A20 A(5,8,17) 118.8192 -DE/DX = 0.0 ! ! A21 A(9,8,17) 119.808 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.7989 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.2429 -DE/DX = 0.0 ! ! A24 A(10,9,16) 118.9566 -DE/DX = 0.0 ! ! A25 A(9,10,11) 118.9549 -DE/DX = 0.0 ! ! A26 A(9,10,13) 119.0997 -DE/DX = 0.0 ! ! A27 A(11,10,13) 121.8815 -DE/DX = 0.0 ! ! A28 A(4,11,10) 121.3391 -DE/DX = 0.0 ! ! A29 A(4,11,12) 118.8116 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.8487 -DE/DX = 0.0 ! ! A31 A(10,13,14) 114.8107 -DE/DX = 0.0 ! ! A32 A(10,13,15) 114.7313 -DE/DX = 0.0 ! ! A33 A(14,13,15) 111.2333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0139 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 179.9891 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -179.9731 -DE/DX = 0.0 ! ! D4 D(20,1,2,19) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0266 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9925 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.9604 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.0055 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0293 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.9641 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -179.9458 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -0.011 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0581 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.726 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.9939 -DE/DX = 0.0 ! ! D16 D(18,3,4,11) 0.3382 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0448 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -179.9182 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.7225 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -0.2406 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) -179.9354 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) -0.2172 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.4001 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) -179.8817 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0033 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.9632 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.9581 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.0755 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) -0.0725 -DE/DX = 0.0 ! ! D30 D(4,5,8,17) 179.9922 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 179.9657 -DE/DX = 0.0 ! ! D32 D(6,5,8,17) 0.0304 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.2375 -DE/DX = 0.0 ! ! D34 D(5,8,9,16) -179.2992 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) -179.8278 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.6355 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.0822 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) -177.2307 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.4603 -DE/DX = 0.0 ! ! D40 D(16,9,10,13) 2.3118 -DE/DX = 0.0 ! ! D41 D(9,10,11,4) -0.2387 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) -179.954 -DE/DX = 0.0 ! ! D43 D(13,10,11,4) 176.8271 -DE/DX = 0.0 ! ! D44 D(13,10,11,12) -2.8883 -DE/DX = 0.0 ! ! D45 D(9,10,13,14) -30.0136 -DE/DX = 0.0 ! ! D46 D(9,10,13,15) -160.7229 -DE/DX = 0.0 ! ! D47 D(11,10,13,14) 152.9248 -DE/DX = 0.0 ! ! D48 D(11,10,13,15) 22.2155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C10H9N1\BESSELMAN\21-May-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C10H9N naphthyl amine\\0,1\C,-0.118120869,0.0134367938,-0.0489398 594\C,-0.1154920845,0.0050894361,1.3674746055\C,1.0713951856,-0.006941 0323,2.0657912741\C,2.3205246537,-0.0106567303,1.3854943473\C,2.314690 4643,-0.0028368224,-0.0479718938\C,1.0748303323,0.0092321963,-0.737641 4168\H,1.0832902498,0.0156940606,-1.8255798504\C,3.5652092066,-0.00837 81024,-0.7229902628\C,4.750591314,-0.0193730254,-0.0311906159\C,4.7637 46933,-0.0306865699,1.3945611307\C,3.5579804812,-0.0286971711,2.076344 6312\H,3.5510481501,-0.0364729914,3.1648996969\N,5.9907080236,0.017340 0136,2.0637656693\H,6.7639532924,-0.4049865988,1.5643984821\H,5.960855 9151,-0.2959864006,3.0264169603\H,5.6976001137,-0.0119686291,-0.566621 4865\H,3.5739695519,-0.002671438,-1.8106442434\H,1.0683712349,-0.01272 88015,3.1535265538\H,-1.0601228275,0.0086428856,1.9053558097\H,-1.0618 452475,0.0233457422,-0.5872988146\\Version=EM64L-G09RevD.01\State=1-A\ HF=-441.2461796\RMSD=1.748e-09\RMSF=2.390e-05\ZeroPoint=0.1643791\Ther mal=0.1726593\Dipole=0.6062203,-0.4529801,0.1869469\DipoleDeriv=-0.107 9098,-0.0026213,0.1594865,-0.0010041,-0.1387468,-0.0014144,0.144456,-0 .0008162,-0.074889,0.0558111,-0.0002873,-0.069882,-0.002561,-0.1115783 ,-0.0021498,-0.1172061,-0.0020735,0.1404995,-0.1309458,0.0017251,-0.09 89217,-0.0003848,-0.1519092,-0.000283,-0.0457916,0.0000141,0.142136,0. 3968854,-0.0011085,0.1948428,0.0013327,0.0766807,0.0031191,0.1665154,- 0.0005504,-0.0609423,-0.1984695,-0.0028532,0.0574585,-0.0003884,0.0239 889,0.0004361,-0.0948807,0.0024889,-0.2507175,0.1906753,0.0007023,-0.0 761024,-0.0011817,-0.1245326,-0.0019392,0.1091679,-0.0021626,0.1612957 ,0.0519974,0.0001981,0.0342524,0.000618,0.1066587,0.0009121,-0.0292944 ,0.001582,-0.1254159,0.2735572,0.0019884,-0.0753858,-0.0081282,-0.1124 526,-0.0016341,-0.0138502,0.0037646,0.1665388,-0.1652801,0.0114141,-0. 1057864,0.0200519,-0.1632658,0.000317,-0.4350415,-0.005465,-0.0355279, 1.3965889,0.0300545,0.5769911,0.0754462,0.1368856,0.0014493,0.7139623, 0.0057624,0.2564554,-0.6005688,-0.0011673,-0.2625417,0.0253883,-0.2213 741,0.0129364,0.1356208,0.0066304,0.1164663,0.0339068,0.0009803,0.0012 42,0.0026447,0.1158101,0.0070281,-0.0431057,0.0042822,-0.1311694,-1.37 43456,-0.1004809,-0.4442676,-0.5884948,-0.5003602,-0.1837664,-0.683480 8,-0.0265919,-0.3337474,0.2343095,0.0472998,0.0200808,0.2851056,0.2437 109,0.0152358,0.0081089,-0.0365293,0.1040636,0.1575821,0.0069812,0.074 0316,0.1822007,0.2616593,0.1473519,0.0689867,0.0457234,0.1198778,-0.11 63558,0.0017195,0.0769179,0.0033867,0.1147191,-0.0017811,0.0617806,-0. 0000623,0.0241848,0.0542813,0.0014519,-0.0287831,0.0030334,0.1059327,0 .0003796,0.0223539,0.0015699,-0.1160057,0.0487688,0.0006899,-0.0330108 ,0.0006659,0.1088653,0.0021595,0.0276113,0.0010958,-0.1237609,-0.10207 97,0.0011812,0.0823248,0.0006731,0.1124005,0.0003944,0.0930856,0.00002 24,0.0119482,-0.0984086,0.0021324,-0.0829471,0.0015957,0.1169079,0.001 2489,-0.0889982,0.0013151,0.0087099\Polar=179.4005991,-1.8713574,36.17 18215,7.9357108,-0.8422361,118.0395332\PG=C01 [X(C10H9N1)]\NImag=0\\0. 75660354,-0.00448301,0.12373763,0.01172962,-0.00327467,0.65855408,-0.1 2531871,0.00027325,0.03199033,0.75502759,0.00064971,-0.05913853,0.0011 7250,-0.00428448,0.12854768,-0.03331301,0.00165743,-0.29787197,-0.0083 5495,-0.00301878,0.66096562,0.02939079,0.00022760,-0.07121435,-0.32347 858,0.00233897,-0.08361992,0.68271436,0.00000900,0.00811908,0.00066247 ,0.00268536,-0.05605482,0.00141417,-0.00407551,0.12798201,-0.02729928, 0.00042595,-0.03097835,-0.14357346,0.00179699,-0.19497086,0.05050133,- 0.00379407,0.73338914,-0.01621769,-0.00014403,0.03601005,-0.06251746,0 .00061397,-0.03050509,-0.22747333,0.00047036,0.09629566,0.69343161,0.0 0000787,-0.00659091,-0.00025375,0.00056368,0.00492048,0.00012788,0.000 45394,-0.06508825,0.00012135,-0.00376465,0.16119017,0.01793672,0.00001 274,-0.02724759,0.00515785,-0.00029222,0.04341214,0.06681387,0.0003363 0,-0.16906551,0.00480565,-0.00346661,0.63655986,-0.06367033,0.00031552 ,0.03107820,-0.01743034,0.00027117,-0.03611506,0.03396065,-0.00032246, 0.02902640,-0.13765054,0.00057076,0.00099570,0.69962602,0.00050174,0.0 0633002,-0.00034140,0.00010263,-0.00685878,0.00026532,-0.00034711,0.00 645303,-0.00004289,0.00008160,-0.07268833,0.00089877,-0.00391184,0.153 45343,-0.00594264,-0.00016664,0.03992723,-0.01394477,0.00021656,-0.025 46770,0.04190441,-0.00025995,-0.01862674,-0.00000278,0.00076027,-0.257 17047,0.00553551,-0.00258049,0.63496760,-0.32317553,0.00137636,0.08132 803,0.02902439,-0.00057540,0.07273980,-0.05457242,0.00033196,-0.004216 72,0.03501952,-0.00004519,-0.04616286,-0.23141316,0.00158879,-0.071232 80,0.68486358,0.00099834,-0.05667589,0.00021453,-0.00029781,0.00770236 ,-0.00025866,0.00030565,-0.00562353,0.00000149,-0.00001979,0.00503101, 0.00043212,0.00170302,-0.06193014,0.00109437,-0.00351927,0.13084543,0. 14144146,-0.00017791,-0.19170130,0.02739636,0.00002898,-0.03139157,0.0 0409177,-0.00003549,-0.00140837,-0.03008930,0.00037562,-0.02122516,-0. 10072376,0.00123355,-0.17059874,-0.04693822,-0.00318372,0.73378603,0.0 0472083,-0.00018974,0.02946705,-0.00477322,0.00008366,0.00159842,-0.00 100446,0.00000657,-0.00007295,-0.00492083,0.00007837,-0.00130897,0.003 70785,0.00014197,-0.02790039,-0.06029226,0.00017832,0.00091426,0.05935 833,-0.00000536,0.00302794,-0.00011234,0.00006853,0.00788782,0.0000209 5,0.00001562,0.00001236,0.00000037,0.00007801,0.00488357,0.00002808,-0 .00005024,0.00276468,0.00026682,0.00020054,-0.03507192,0.00181800,-0.0 0023015,0.02465472,-0.00257709,0.00011404,-0.01220062,0.00329808,0.000 01886,0.00084747,-0.00018251,-0.00000229,0.00062637,-0.00288833,0.0000 5438,0.00092092,0.00164049,0.00008463,-0.01329607,0.00158234,0.0017653 2,-0.33421657,-0.00193775,-0.00197059,0.35654214,0.01377193,0.00009332 ,-0.02535265,0.00797969,-0.00015045,0.01880873,-0.01462078,0.00005990, -0.00082423,0.03178164,-0.00069258,0.04334079,-0.22916582,0.00083520,0 .06835449,-0.06847982,0.00048530,0.00944919,0.00172152,-0.00003768,0.0 0209123,0.69306329,-0.00001390,0.00583314,0.00024030,-0.00006419,-0.00 048225,-0.00010706,0.00013874,0.00435872,0.00004761,-0.00021137,0.0060 2989,-0.00017162,0.00060493,-0.06293253,0.00009380,0.00051535,0.001978 58,-0.00017822,-0.00001494,-0.00311332,-0.00004171,-0.00377188,0.12914 859,-0.00614668,0.00007124,0.00065214,-0.00183324,0.00003415,-0.002900 53,-0.00028871,0.00004876,-0.00569771,0.02750686,0.00007798,-0.0218544 4,0.09733346,-0.00024051,-0.16681488,-0.00952936,-0.00002230,0.0157490 9,-0.00149953,-0.00001610,0.00070947,0.05105820,-0.00338390,0.73488711 ,-0.00616399,-0.00003019,0.00917407,-0.00452554,0.00008763,-0.00813503 ,0.00727667,-0.00005221,-0.00142953,-0.01612817,0.00030641,-0.01509103 ,-0.06129248,0.00030943,0.00404694,0.01236227,-0.00010407,0.00607385,0 .00010612,-0.00000284,-0.00047986,-0.33634451,0.00285125,-0.14905861,0 .77543391,0.00017428,0.00016472,-0.00044658,0.00026013,-0.00010686,0.0 0029064,-0.00039193,-0.00041753,0.00010581,0.00065820,-0.00439751,0.00 044113,0.00115482,0.00530884,-0.00058783,-0.00044420,0.00533408,-0.000 01634,-0.00001388,-0.00010660,0.00000395,0.00080413,-0.05028197,0.0015 4074,-0.00049277,0.11625454,-0.01025151,-0.00003059,0.01577789,-0.0074 6547,0.00014057,-0.01565011,0.01619425,-0.00011841,-0.00191373,-0.0284 9370,0.00046486,-0.02273366,-0.03059488,-0.00006523,0.03816551,0.02456 648,-0.00015887,0.00012447,0.00037686,-0.00001221,-0.00006833,-0.09261 216,0.00126261,-0.19681815,0.01423381,-0.00386568,0.65009666,-0.003167 48,0.00001205,0.01070881,-0.00804774,0.00009441,-0.01010224,0.01540939 ,0.00006271,-0.00515684,-0.06598068,0.00114166,-0.00830144,-0.01547279 ,-0.00017823,0.01885705,0.00800818,-0.00003486,-0.00025865,0.00029233, 0.00000200,0.00036208,0.03294967,0.00008911,-0.03029209,-0.12370747,0. 00130083,-0.02426049,0.73732030,0.00022853,0.00008154,0.00027487,-0.00 025075,0.00094825,0.00004729,0.00038004,0.00559644,0.00002394,-0.00052 908,-0.00163989,-0.00047027,0.00007802,-0.00458774,0.00050684,0.000016 73,-0.00068405,-0.00016366,0.00000883,-0.00010464,0.00004132,0.0009686 0,0.00231778,-0.00025061,-0.00073134,-0.06337053,0.00208563,-0.0119331 8,0.15747959,0.01058032,0.00007069,-0.01772534,0.01045604,-0.00022093, 0.01958777,-0.02668228,0.00031312,0.00004916,0.03095410,-0.00048580,0. 04163132,0.03908497,-0.00019783,-0.02636460,-0.02045610,0.00011531,-0. 00308362,-0.00015794,0.00000451,0.00038316,-0.07355397,0.00121706,-0.0 2887728,0.04378989,0.00127941,-0.27104251,-0.01582568,-0.00398330,0.67 061853,0.00624269,0.00003710,-0.01900037,0.01374693,-0.00018793,0.0243 5303,-0.06815336,0.00070216,-0.01021406,-0.23518618,0.00186009,-0.0746 8981,0.03093064,0.00030901,-0.04355706,-0.01426929,0.00016457,0.002907 04,0.00055014,-0.00000113,0.00056526,-0.05077534,0.00031585,-0.0000221 6,0.02615630,-0.00091793,0.05930549,-0.28975601,0.00271995,0.07124835, 0.69422524,-0.00007207,-0.00058471,0.00041499,-0.00035932,0.00511361,- 0.00041076,0.00087434,0.00486075,-0.00012413,0.00113288,-0.05675707,0. 00145275,-0.00019718,0.00605210,0.00110020,0.00027026,0.00434308,-0.00 004105,0.00000003,0.00029040,-0.00000105,0.00076867,-0.00356932,-0.000 06667,-0.00058900,0.00819297,-0.00004167,0.00151627,-0.06100003,0.0007 7842,-0.00315519,0.11406496,0.00043705,-0.00004311,-0.00105492,0.00538 578,0.00008630,-0.00139726,0.00985360,-0.00025318,0.01634200,-0.103084 93,0.00211074,-0.17049734,-0.02875907,0.00035703,-0.02198461,0.0025519 4,0.00011607,-0.00486013,-0.00135036,0.00001239,-0.00063319,0.00152915 ,0.00003273,-0.00229148,0.02574943,0.00002639,-0.02607091,0.13460017,- 0.00113905,-0.19348926,-0.02542540,-0.00478217,0.72166647,0.00015964,0 .00000857,-0.00010662,0.00012177,-0.00001108,0.00037364,0.00159129,-0. 00001392,-0.00159992,0.00391468,0.00013672,-0.02819221,-0.00479946,0.0 0013489,-0.00112343,0.00050334,-0.00000051,-0.00143327,-0.00039584,0.0 0000460,-0.00024796,-0.00102854,-0.00003172,-0.00018920,-0.00491579,0. 00005057,0.00157141,0.00354711,-0.00039990,0.02858661,-0.06006863,0.00 055106,0.00255460,0.05962516,-0.00001713,-0.00016933,0.00003753,-0.000 02769,-0.00026525,-0.00004403,-0.00000845,-0.00309616,-0.00003095,-0.0 0018745,0.00166297,0.00055162,0.00012603,0.00471207,0.00010352,0.00000 720,0.00048837,0.00004964,0.00001425,0.00018459,0.00001051,0.00017528, 0.00011183,-0.00000963,0.00006297,0.00577188,-0.00008536,-0.00049810,0 .00390092,0.00009354,0.00069125,-0.03050494,0.00178597,-0.00058351,0.0 2147061,-0.00011486,-0.00001080,0.00037968,-0.00045264,0.00000025,-0.0 0008588,0.00217328,-0.00003451,0.00067251,0.00123705,0.00002006,-0.013 64340,-0.00311708,0.00001910,0.00111853,0.00088231,0.00001860,-0.00074 411,-0.00024102,0.00000409,-0.00016871,0.00007036,0.00001604,0.0005737 2,0.00320251,0.00002683,0.00074407,-0.00372071,0.00016691,-0.01444154, 0.00342793,0.00239373,-0.33042760,-0.00287225,-0.00238139,0.35421421,- 0.00209150,0.00002569,-0.00135983,0.00122292,-0.00009687,0.00029415,-0 .00317486,-0.00001335,-0.00140920,0.00736092,0.00037134,0.00803957,-0. 00333938,0.00029177,-0.00367787,0.00131000,-0.00019493,0.00121777,-0.0 0011152,-0.00000582,-0.00040248,-0.00021067,0.00066443,0.00454449,-0.0 0332707,-0.00033402,-0.01370664,-0.26120533,-0.01391044,-0.07526968,-0 .05538767,-0.00142463,-0.01897496,0.00226529,-0.00013549,-0.00095581,0 .64642964,-0.00101790,0.00014886,-0.00037154,0.00055286,-0.00053760,-0 .00025927,-0.00076570,0.00038283,-0.00007633,0.00377549,0.00639647,0.0 0127796,-0.00165882,-0.00090039,-0.00129969,0.00071711,-0.00027288,0.0 0067328,-0.00001020,-0.00001377,-0.00015427,0.00068899,0.00342466,0.00 150326,0.00059800,0.00540553,-0.00267526,0.03109332,-0.04058517,0.0115 5022,-0.00504394,0.00825982,0.00271203,-0.00033603,-0.00352933,0.00011 422,-0.16490053,0.15997774,-0.00239274,0.00003726,0.00166691,-0.000572 77,-0.00010468,-0.00278393,0.00265820,0.00002865,0.00038589,0.00144743 ,0.00148510,-0.00406611,-0.00562740,0.00006361,0.00100723,0.00291502,- 0.00002574,0.00124135,0.00007598,0.00000823,-0.00011232,0.00966519,-0. 00062037,-0.00327289,-0.04715836,-0.00125704,-0.03194838,-0.07839875,- 0.01164123,-0.16294885,0.01438211,0.00017617,0.01754522,0.00101943,-0. 00095384,0.00156879,-0.05857518,-0.04952849,0.74131752,0.00036005,-0.0 0001773,-0.00017450,-0.00004249,0.00006852,0.00034645,-0.00026594,-0.0 0006370,-0.00035956,-0.00098962,-0.00076114,0.00118630,0.00094886,0.00 008227,0.00013463,-0.00043031,0.00014203,-0.00024964,-0.00002201,0.000 00485,0.00001285,-0.00104853,-0.00089643,-0.00027640,0.00287453,-0.001 01842,0.00290060,-0.02969229,0.01310268,0.01735637,-0.00197421,0.00116 825,-0.00540701,0.00019746,0.00028382,0.00006365,-0.26439911,0.1272136 8,0.13774127,0.29231994,0.00023091,0.00000454,0.00037738,-0.00037341,- 0.00021254,-0.00014065,0.00056980,-0.00009906,-0.00002709,-0.00215770, 0.00209458,-0.00071510,0.00007535,0.00008996,0.00072949,-0.00001284,-0 .00010640,-0.00018666,0.00001077,0.00001138,0.00005533,0.00032688,-0.0 0046093,0.00002720,0.00037202,-0.00020447,0.00028131,-0.01473824,-0.00 472295,-0.00069468,0.00149534,0.00140554,-0.00089928,0.00001893,-0.000 71375,-0.00008333,0.16732894,-0.08323230,-0.09137997,-0.13973451,0.083 81611,-0.00020198,-0.00001681,-0.00006796,0.00008474,0.00004516,-0.000 02204,-0.00027384,-0.00005513,-0.00017612,-0.00009048,-0.00036983,0.00 089044,-0.00028648,0.00019180,0.00006530,0.00023016,-0.00014852,0.0000 2406,-0.00001901,-0.00000121,-0.00003025,0.00056646,0.00037637,-0.0001 9600,-0.00282230,0.00009378,0.00119737,-0.01406169,0.00871794,0.013434 60,-0.00311400,-0.00010095,-0.00204902,-0.00021311,-0.00009379,0.00026 984,0.14068207,-0.07233764,-0.16503700,-0.14967892,0.08329493,0.166091 14,-0.00014245,-0.00000409,0.00013642,-0.00006343,0.00003246,-0.000238 28,0.00024611,-0.00003116,-0.00001628,-0.00045272,-0.00019676,0.000381 30,0.00005641,0.00008760,0.00020271,0.00012309,-0.00005104,0.00013134, 0.00003389,0.00000003,0.00004019,0.00096699,-0.00020159,-0.00148034,-0 .00609903,0.00044840,-0.00116985,0.00370900,0.01044703,-0.03610079,0.0 0197234,-0.00051297,-0.00185204,-0.00069700,0.00011240,0.00146799,-0.0 6740065,0.00892498,0.02491260,0.00174437,-0.01343415,0.02841885,0.0662 2107,0.00043830,-0.00000080,-0.00015602,0.00003156,0.00008577,0.000309 69,-0.00006351,-0.00007811,0.00017490,-0.00007420,-0.00072680,-0.00040 909,0.00094115,0.00001203,-0.00002452,-0.00049121,-0.00008370,-0.00025 829,-0.00000588,0.00000089,0.00004521,-0.00113987,0.00142947,-0.000681 98,-0.00022658,0.00219532,0.00090910,-0.00837678,-0.00391884,-0.009927 87,0.00124882,-0.00038094,-0.00015889,0.00049135,0.00026170,-0.0002469 6,0.01325251,-0.05321657,0.15322808,-0.00036345,0.00196152,-0.01936741 ,-0.00556366,0.05316427,0.00020021,-0.00002005,0.00010127,-0.00012760, 0.00006269,-0.00005521,0.00035731,0.00002190,0.00010069,-0.00078911,-0 .00118645,-0.00077692,0.00034831,-0.00001002,0.00044286,-0.00020899,0. 00014153,-0.00008592,0.00002147,-0.00000391,0.00002613,0.00044111,-0.0 0022059,-0.00089547,-0.00334381,0.00080164,0.00116378,-0.00103183,0.00 581651,-0.01815239,0.00366637,-0.00079842,0.00265239,-0.00065330,0.001 01734,0.00021082,0.01828331,0.10924375,-0.39588201,-0.00255206,0.00849 642,-0.01339953,-0.01443715,-0.12340657,0.42433776,-0.00048118,0.00000 855,-0.00026669,-0.00000962,0.00000017,-0.00020782,0.00018930,-0.00000 020,0.00006448,-0.00000698,-0.00002879,-0.00046783,-0.00197934,-0.0000 0210,-0.00462882,-0.00050537,0.00000335,0.00137440,-0.00000546,-0.0000 0146,-0.00007001,-0.02048204,-0.00017615,0.01629824,-0.26559634,-0.001 43528,0.11846473,0.00052786,-0.00005511,-0.00236870,0.00139836,0.00003 988,-0.00048084,0.00014892,-0.00002195,-0.00004998,0.00184451,0.000058 12,-0.00060205,0.00036525,0.00000771,0.00078078,0.00020038,-0.00009779 ,0.00007409,0.28354630,0.00004085,-0.00070682,-0.00002752,0.00002648,0 .00026658,0.00006460,-0.00007586,-0.00070962,-0.00001232,0.00013166,-0 .00031337,0.00002348,0.00016697,0.00888503,0.00012759,-0.00002264,0.00 059822,-0.00002693,-0.00000053,0.00018859,0.00000138,0.00041115,0.0014 9491,-0.00019341,-0.00231887,-0.03189631,0.00147619,0.00030625,0.00249 186,0.00005079,-0.00015896,0.00365420,0.00009884,-0.00001629,0.0003497 5,-0.00002259,-0.00085322,-0.00201983,0.00049472,0.00077148,0.00026470 ,-0.00020249,-0.00004020,-0.00051760,0.00010347,0.00165102,0.02290837, -0.00032565,0.00000493,0.00016072,-0.00014410,-0.00000227,-0.00034039, 0.00042036,0.00000598,0.00011547,-0.00131056,-0.00003229,-0.00058339,- 0.00302707,0.00021929,-0.00149803,-0.00010368,0.00000391,0.00073342,0. 00000170,0.00000330,-0.00001173,-0.01551843,-0.00016496,0.01229990,0.1 1855604,0.00151530,-0.12866859,0.02979693,-0.00001835,-0.01067870,-0.0 0191774,0.00011099,-0.00571683,0.00155253,-0.00003331,-0.00074502,0.00 094652,-0.00051962,0.00200164,-0.00105795,0.00086480,-0.00096951,-0.00 023304,0.00004028,0.00032157,-0.12779509,-0.00193771,0.13246646,0.0001 6876,0.00000098,-0.00044440,0.00020349,-0.00000377,0.00016948,0.000473 79,-0.00000940,0.00145242,-0.00503430,0.00005489,0.00115861,0.00397280 ,-0.00013919,0.02797032,0.00163903,-0.00005074,0.00150650,-0.00032349, 0.00001080,-0.00092950,-0.06020502,0.00021322,0.00363154,0.00418327,0. 00016750,-0.02920532,-0.00482216,-0.00011862,-0.00138723,-0.00082747,0 .00002625,-0.00008183,0.00018266,-0.00001230,-0.00001283,0.00064994,0. 00022795,-0.00135117,0.00005377,-0.00001490,0.00000590,-0.00040356,-0. 00006441,-0.00027972,0.00105032,-0.00002010,0.00028155,0.05945804,-0.0 0000097,-0.00012782,0.00000318,-0.00000454,-0.00013133,-0.00000266,-0. 00000175,0.00018594,-0.00000064,0.00004083,0.00451696,0.00004469,0.000 03949,0.00291031,-0.00014592,-0.00001982,-0.00290400,-0.00002533,0.000 00017,0.00020032,0.00001000,0.00017177,-0.03519321,0.00155533,-0.00005 057,0.00267484,0.00042653,0.00019653,0.00866398,0.00004627,-0.00003943 ,-0.00012073,0.00002019,0.00000134,-0.00112114,-0.00001309,-0.00013468 ,0.00027546,-0.00001530,0.00004590,-0.00000283,-0.00004913,-0.00002694 ,-0.00021221,-0.00003441,0.00005001,-0.00487739,-0.00005247,-0.0002731 8,0.02485393,0.00039886,-0.00000474,-0.00000584,0.00005666,-0.00000263 ,0.00024610,-0.00072282,0.00000454,-0.00073436,0.00304199,0.00001760,0 .00072104,-0.00158379,0.00009557,-0.01278186,-0.00195960,-0.00000705,0 .00071093,0.00090466,-0.00000739,0.00058654,0.00267592,0.00160208,-0.3 3539757,0.00241313,0.00006475,-0.01244078,-0.00274329,0.00000665,0.001 35461,0.00013294,-0.00002301,0.00062860,-0.00002730,0.00000077,-0.0001 3504,0.00012221,0.00002844,-0.00091956,0.00006155,0.00002354,-0.000011 46,-0.00020264,-0.00001953,-0.00009361,-0.00027081,-0.00001513,0.00100 042,-0.00265952,-0.00176719,0.35737205,-0.00456585,0.00009900,-0.00159 845,0.00456340,0.00014371,-0.02954221,-0.05995837,0.00016171,0.0020179 1,0.00341413,-0.00017469,0.02818775,-0.00471349,0.00006300,0.00110453, -0.00122055,0.00000603,0.00006224,0.00024127,-0.00001046,-0.00000381,0 .00032476,-0.00001671,0.00150665,0.00024466,0.00001873,0.00019011,0.00 010649,-0.00004493,-0.00044965,0.00157323,-0.00001176,0.00149302,-0.00 031607,0.00001311,-0.00085336,0.00007112,0.00003671,0.00001239,-0.0000 0238,-0.00001589,0.00000943,-0.00005003,-0.00000136,-0.00000323,-0.000 02004,-0.00000362,-0.00006155,-0.00040113,0.00000310,0.00024731,0.0595 9538,0.00011221,0.00784551,0.00004946,-0.00003201,0.00258167,0.0002967 3,0.00017666,-0.03438874,0.00153658,0.00001759,0.00298843,-0.00005458, 0.00003162,0.00473141,0.00001872,0.00000649,0.00007250,-0.00000499,-0. 00001120,-0.00138536,-0.00000643,0.00001399,0.00014326,0.00000153,-0.0 0000255,-0.00011451,-0.00001238,-0.00000905,-0.00030896,0.00002341,-0. 00003402,-0.00282741,-0.00006324,-0.00000341,0.00023386,0.00000915,0.0 0001398,0.00007869,0.00002570,-0.00000972,0.00006685,-0.00001477,-0.00 000112,0.00000901,-0.00001755,-0.00000042,0.00003289,-0.00000084,0.000 00144,0.00019185,0.00000217,-0.00023649,0.02429633,-0.00331207,0.00005 759,0.00102634,0.00255523,0.00005556,-0.01267306,0.00155265,0.00162076 ,-0.33456135,-0.00195019,0.00009270,-0.01313295,0.00299139,0.00000389, 0.00088883,0.00023210,-0.00000692,0.00062332,0.00001118,-0.00000639,-0 .00012617,-0.00075487,0.00001219,-0.00070717,0.00010186,-0.00001839,0. 00023812,0.00010563,-0.00000747,-0.00003448,-0.00166671,-0.00001104,0. 00072974,0.00092500,-0.00001957,0.00059983,0.00019781,0.00007220,0.000 10663,-0.00000592,-0.00000889,-0.00000298,0.00001690,-0.00003938,-0.00 001592,0.00005846,0.00000062,0.00005504,0.00024456,-0.00000211,-0.0001 5023,-0.00116370,-0.00177554,0.35690479,0.00369155,0.00000217,-0.00204 606,-0.26946961,0.00095532,0.11921489,-0.01993126,0.00006794,0.0163153 9,-0.00237634,0.00012138,-0.00439506,-0.00004050,-0.00000578,-0.000612 10,0.00146783,0.00003522,-0.00045061,0.00006828,0.00000302,-0.00016329 ,0.00030021,-0.00000775,0.00007690,-0.00006174,0.00000566,-0.00028382, -0.00014345,0.00002121,-0.00010757,-0.00056926,-0.00002244,0.00133750, -0.00001160,0.00000463,-0.00007674,-0.00037211,-0.00009505,-0.00004148 ,-0.00001901,0.00002871,-0.00002835,0.00002361,0.00004193,0.00002949,- 0.00003159,0.00000131,0.00001589,-0.00001303,0.00000097,0.00005345,0.0 0104435,-0.00003625,-0.00030485,0.28566810,-0.00018856,0.00207128,0.00 010468,0.00097005,-0.03553555,-0.00031313,0.00023657,0.00258631,-0.000 17927,0.00009285,0.00884759,0.00008977,0.00000166,-0.00030811,0.000022 82,0.00004639,0.00513942,0.00006414,-0.00000926,0.00034549,0.00000716, -0.00000344,-0.00087981,-0.00001072,-0.00000236,0.00022968,0.00001172, -0.00000792,-0.00069086,-0.00001906,-0.00000919,0.00027659,-0.00001141 ,0.00000046,0.00020856,0.00000022,0.00002014,-0.00003876,-0.00001117,0 .00000422,0.00001452,0.00001068,0.00000201,0.00001514,0.00000122,0.000 00105,-0.00000379,0.00000043,0.00000069,0.00003703,-0.00000050,-0.0000 4041,-0.00474774,-0.00002687,-0.00109245,0.02521125,0.02960667,-0.0001 3831,-0.01033061,0.11971170,-0.00029730,-0.12885546,-0.01554100,0.0000 5067,0.01208521,-0.00312864,0.00009000,-0.00160309,-0.00106278,0.00000 636,-0.00042994,-0.00183008,0.00007829,-0.00583842,0.00155430,-0.00000 541,-0.00074906,0.00026992,-0.00000924,0.00013723,-0.00004523,0.000007 53,-0.00016867,-0.00042013,-0.00002124,-0.00000054,-0.00009786,-0.0000 2108,0.00071614,0.00001503,0.00000108,-0.00000627,0.00007476,0.0000666 0,0.00010370,-0.00003591,-0.00002776,-0.00000493,0.00000601,-0.0000127 0,-0.00000519,0.00002116,-0.00000009,0.00000585,-0.00005800,0.00000039 ,0.00004770,0.00037035,-0.00003298,0.00098382,-0.12896653,0.00028513,0 .13280491,-0.27011508,0.00238864,-0.12005867,0.00378656,-0.00002973,0. 00223503,0.00138100,0.00002424,0.00049845,0.00001235,-0.00000330,0.000 60509,-0.00223560,0.00005435,0.00451207,-0.01996253,0.00025120,-0.0164 2274,0.00104851,-0.00004286,0.00029006,-0.00049862,0.00001376,-0.00134 001,-0.00047562,0.00000517,0.00024008,0.00012509,0.00000172,0.00030295 ,0.00017153,-0.00000333,-0.00007578,-0.00002440,0.00000111,-0.00005780 ,-0.00013446,-0.00005904,-0.00010974,0.00002169,0.00001628,0.00001178, 0.00001161,0.00002309,0.00000511,-0.00015323,0.00000312,-0.00007665,-0 .00000570,0.00000177,0.00006111,0.00006913,0.00000225,0.00016554,0.000 77557,-0.00002248,-0.00044372,0.28620220,0.00240714,-0.03336947,0.0014 3192,0.00015968,0.00126930,0.00006030,0.00001187,0.00501836,0.00005271 ,-0.00000516,-0.00035999,-0.00000990,0.00006002,0.00850311,0.00002402, 0.00005340,0.00181946,0.00005537,-0.00003715,-0.00465715,-0.00003574,- 0.00000726,0.00064251,0.00001564,0.00001565,-0.00063611,0.00000713,-0. 00003876,0.00013332,-0.00001325,0.00000358,-0.00076886,-0.00000835,-0. 00000212,0.00004280,0.00000345,0.00003517,-0.00000346,-0.00000968,-0.0 0002259,0.00002552,0.00002702,0.00000876,0.00000043,-0.00000848,-0.000 00061,-0.00009037,-0.00000741,0.00000290,0.00018003,0.00000106,0.00001 121,0.00050047,0.00000708,-0.00002973,-0.00277825,-0.00001994,-0.00262 596,0.02452834,-0.12045341,0.00143176,-0.12906178,-0.02962379,0.000280 23,-0.01059313,0.00200440,0.00004571,-0.00563333,0.00103432,-0.0000038 1,-0.00053567,0.00286293,0.00003946,-0.00154943,0.01561025,-0.00016975 ,0.01216124,-0.00043796,-0.00003118,0.00097080,0.00029559,-0.00000311, 0.00071492,0.00022225,-0.00000604,0.00001594,0.00014316,0.00000728,-0. 00022004,-0.00028335,-0.00000524,0.00019197,0.00006032,0.00000037,0.00 004556,-0.00007099,-0.00001983,0.00002616,-0.00000581,0.00001301,-0.00 000593,0.00001608,0.00000195,0.00000490,0.00007231,-0.00000348,0.00005 171,-0.00001136,0.00000164,0.00000232,-0.00152572,0.00001985,-0.000752 14,0.00043296,-0.00002584,0.00110762,0.12965782,-0.00157298,0.13305832 \\-0.00000102,0.00000034,-0.00001773,-0.00000487,-0.00000011,0.0000058 3,-0.00000745,-0.00000106,0.00001602,-0.00001267,0.00000052,-0.0001209 4,-0.00000156,-0.00000038,0.00012056,-0.00000370,0.00000230,-0.0000277 2,0.00000533,0.00000358,0.00000063,0.00001830,0.00000260,-0.00002300,0 .00000063,0.00000139,-0.00000627,0.00000929,-0.00000425,0.00001972,0.0 0001850,0.00000137,0.00002350,-0.00000632,-0.00000277,-0.00000028,-0.0 0001323,-0.00001210,0.00000571,-0.00000854,0.00000716,0.00000957,-0.00 000287,0.00000021,0.00000547,-0.00000217,0.00000177,0.00000714,0.00000 560,0.00000254,0.00000591,-0.00000445,-0.00000336,-0.00000744,0.000002 76,-0.00000211,-0.00001129,0.00000845,0.00000234,-0.00000541\\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 14 minutes 36.2 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:04:44 2019.