Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556631/Gau-2597.inp" -scrdir="/scratch/webmo-13362/556631/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2598. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C8H10N(+1) phenylacetaldehyde iminium in water ---------------------------------------------- Symbolic Z-matrix: Charge = 1 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 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 N 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 13 B16 1 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50906 B2 1.40093 B3 1.39674 B4 1.39667 B5 1.39744 B6 1.40176 B7 1.08761 B8 1.08679 B9 1.08663 B10 1.08678 B11 1.08764 B12 1.51716 B13 1.21377 B14 1.07 B15 1.07 B16 1.11075 B17 1.10028 B18 1.09966 A1 120.70042 A2 120.77454 A3 120.10118 A4 119.59694 A5 118.65094 A6 119.52624 A7 119.76717 A8 120.21296 A9 120.14436 A10 119.71196 A11 115.14992 A12 125.63319 A13 120. A14 120. A15 113.77938 A16 111.68698 A17 111.61815 D1 -179.15873 D2 0.02707 D3 -0.04558 D4 0.01497 D5 179.75082 D6 179.81177 D7 -179.81499 D8 179.74882 D9 179.79677 D10 95.72135 D11 0.82338 D12 178.68239 D13 -1.31761 D14 -179.28534 D15 -143.02718 D16 -25.83068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 estimate D2E/DX2 ! ! R2 R(1,13) 1.5172 estimate D2E/DX2 ! ! R3 R(1,18) 1.1003 estimate D2E/DX2 ! ! R4 R(1,19) 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4009 estimate D2E/DX2 ! ! R6 R(2,7) 1.4018 estimate D2E/DX2 ! ! R7 R(3,4) 1.3967 estimate D2E/DX2 ! ! R8 R(3,12) 1.0876 estimate D2E/DX2 ! ! R9 R(4,5) 1.3967 estimate D2E/DX2 ! ! R10 R(4,11) 1.0868 estimate D2E/DX2 ! ! R11 R(5,6) 1.3974 estimate D2E/DX2 ! ! R12 R(5,10) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.3959 estimate D2E/DX2 ! ! R14 R(6,9) 1.0868 estimate D2E/DX2 ! ! R15 R(7,8) 1.0876 estimate D2E/DX2 ! ! R16 R(13,14) 1.2138 estimate D2E/DX2 ! ! R17 R(13,17) 1.1108 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,13) 115.1499 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.687 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.6181 estimate D2E/DX2 ! ! A4 A(13,1,18) 106.2198 estimate D2E/DX2 ! ! A5 A(13,1,19) 106.4856 estimate D2E/DX2 ! ! A6 A(18,1,19) 104.9915 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7004 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6434 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.6509 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.7745 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.5131 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.712 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1012 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.7541 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1444 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5969 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.213 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1897 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1255 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.107 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.7672 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.7509 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.5262 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.7225 estimate D2E/DX2 ! ! A25 A(1,13,14) 125.6332 estimate D2E/DX2 ! ! A26 A(1,13,17) 113.7794 estimate D2E/DX2 ! ! A27 A(14,13,17) 120.5873 estimate D2E/DX2 ! ! A28 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A29 A(13,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 95.7214 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -83.4358 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -143.0272 estimate D2E/DX2 ! ! D4 D(18,1,2,7) 37.8156 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -25.8307 estimate D2E/DX2 ! ! D6 D(19,1,2,7) 155.0121 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 0.8234 estimate D2E/DX2 ! ! D8 D(2,1,13,17) -179.2853 estimate D2E/DX2 ! ! D9 D(18,1,13,14) -123.3527 estimate D2E/DX2 ! ! D10 D(18,1,13,17) 56.5386 estimate D2E/DX2 ! ! D11 D(19,1,13,14) 125.1143 estimate D2E/DX2 ! ! D12 D(19,1,13,17) -54.9944 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.1587 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 1.0711 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.015 estimate D2E/DX2 ! ! D16 D(7,2,3,12) -179.7552 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 179.1355 estimate D2E/DX2 ! ! D18 D(1,2,7,8) -1.075 estimate D2E/DX2 ! ! D19 D(3,2,7,6) -0.0387 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 179.7508 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0271 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -179.7681 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 179.7968 estimate D2E/DX2 ! ! D24 D(12,3,4,11) 0.0016 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0456 estimate D2E/DX2 ! ! D26 D(3,4,5,10) -179.815 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 179.7488 estimate D2E/DX2 ! ! D28 D(11,4,5,10) -0.0206 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0221 estimate D2E/DX2 ! ! D30 D(4,5,6,9) -179.7686 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 179.7915 estimate D2E/DX2 ! ! D32 D(10,5,6,9) 0.0009 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.0204 estimate D2E/DX2 ! ! D34 D(5,6,7,8) -179.7687 estimate D2E/DX2 ! ! D35 D(9,6,7,2) 179.8118 estimate D2E/DX2 ! ! D36 D(9,6,7,8) 0.0227 estimate D2E/DX2 ! ! D37 D(1,13,14,15) 178.6824 estimate D2E/DX2 ! ! D38 D(1,13,14,16) -1.3176 estimate D2E/DX2 ! ! D39 D(17,13,14,15) -1.202 estimate D2E/DX2 ! ! D40 D(17,13,14,16) 178.798 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509060 3 6 0 1.204589 0.000000 2.224305 4 6 0 1.206462 -0.017620 3.620930 5 6 0 -0.000874 -0.036104 4.322842 6 6 0 -1.208306 -0.035877 3.619322 7 6 0 -1.205883 -0.017740 2.223528 8 1 0 -2.149460 -0.013864 1.682659 9 1 0 -2.152623 -0.046388 4.157160 10 1 0 -0.001564 -0.046797 5.409414 11 1 0 2.150625 -0.013518 4.159106 12 1 0 2.148445 0.017693 1.684143 13 6 0 -0.136908 -1.366488 -0.644774 14 7 0 -0.256617 -2.419106 -0.052405 15 1 0 -0.367932 -3.331558 -0.600073 16 1 0 -0.250830 -2.434591 1.017467 17 1 0 -0.121648 -1.341351 -1.755139 18 1 0 -0.816812 0.614905 -0.406591 19 1 0 0.920170 0.445435 -0.405137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509060 0.000000 3 C 2.529539 1.400932 0.000000 4 C 3.816674 2.432254 1.396738 0.000000 5 C 4.322993 2.814014 2.420393 1.396669 0.000000 6 C 3.815859 2.431974 2.787369 2.414838 1.397437 7 C 2.529535 1.401761 2.410538 2.787856 2.420641 8 H 2.729782 2.156503 3.397531 3.875451 3.404039 9 H 4.681657 3.412971 3.874140 3.401739 2.158143 10 H 5.409617 3.900635 3.406159 2.158437 1.086625 11 H 4.682257 3.412933 2.153746 1.086781 2.157838 12 H 2.729921 2.155640 1.087636 2.154002 3.403704 13 C 1.517158 2.554415 3.449423 4.671223 5.144476 14 N 2.433244 2.890692 3.629133 4.626135 4.988676 15 H 3.405105 3.960189 4.642113 5.592654 5.935473 16 H 2.650545 2.496360 3.082521 3.839723 4.091542 17 H 2.212359 3.531149 4.403873 5.693704 6.217725 18 H 1.100276 2.171407 3.374283 4.551336 4.843253 19 H 1.099664 2.170086 2.682027 4.062709 4.840866 6 7 8 9 10 6 C 0.000000 7 C 1.395914 0.000000 8 H 2.153351 1.087608 0.000000 9 H 1.086791 2.153153 2.474716 0.000000 10 H 2.158883 3.406038 4.301540 2.489016 0.000000 11 H 3.402099 3.874613 4.962209 4.303374 2.489235 12 H 3.874992 3.397604 4.298021 4.961765 4.301667 13 C 4.593576 3.344995 3.361086 5.372554 6.197830 14 N 4.479629 3.442026 3.518308 5.190864 5.960232 15 H 5.419505 4.433540 4.403612 6.050515 6.858412 16 H 3.666093 2.864940 3.147570 4.379269 5.005286 17 H 5.636481 4.330971 4.206269 6.384126 7.281559 18 H 4.096921 2.732973 2.556612 4.800992 5.910025 19 H 4.578028 3.412406 3.740652 5.522545 5.907698 11 12 13 14 15 11 H 0.000000 12 H 2.475161 0.000000 13 C 5.490045 3.544383 0.000000 14 N 5.414655 3.838999 1.213770 0.000000 15 H 6.324738 4.771508 1.979108 1.070000 0.000000 16 H 4.636645 3.494951 1.979108 1.070000 1.853294 17 H 6.473380 4.339238 1.110754 2.019673 2.314251 18 H 5.481440 3.677035 2.108298 3.105558 3.976619 19 H 4.749418 2.461039 2.111375 3.116865 3.995358 16 17 18 19 16 H 0.000000 17 H 2.983154 0.000000 18 H 3.412874 2.475636 0.000000 19 H 3.419006 2.469918 1.745230 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518590 0.297335 -1.012260 2 6 0 0.094402 0.148598 -0.535997 3 6 0 -0.635730 1.263756 -0.104790 4 6 0 -1.948123 1.125362 0.352755 5 6 0 -2.549266 -0.134889 0.385593 6 6 0 -1.830144 -1.253968 -0.042610 7 6 0 -0.518902 -1.111351 -0.499643 8 1 0 0.033451 -1.986219 -0.834912 9 1 0 -2.291086 -2.237993 -0.024133 10 1 0 -3.571195 -0.244231 0.738381 11 1 0 -2.500573 2.002240 0.679827 12 1 0 -0.174926 2.248609 -0.130784 13 6 0 2.580828 0.025882 0.036421 14 7 0 2.371936 -0.304584 1.185504 15 1 0 3.192682 -0.493883 1.845384 16 1 0 1.367041 -0.406608 1.538600 17 1 0 3.619815 0.154027 -0.334875 18 1 0 1.738332 -0.376454 -1.853883 19 1 0 1.712981 1.308248 -1.398949 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4527722 1.0775133 0.9997417 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.3254556191 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.518590 0.297335 -1.012260 2 C 2 1.9255 1.100 0.094402 0.148598 -0.535997 3 C 3 1.9255 1.100 -0.635730 1.263756 -0.104790 4 C 4 1.9255 1.100 -1.948123 1.125362 0.352755 5 C 5 1.9255 1.100 -2.549266 -0.134889 0.385593 6 C 6 1.9255 1.100 -1.830144 -1.253968 -0.042610 7 C 7 1.9255 1.100 -0.518902 -1.111351 -0.499643 8 H 8 1.4430 1.100 0.033451 -1.986219 -0.834912 9 H 9 1.4430 1.100 -2.291086 -2.237993 -0.024133 10 H 10 1.4430 1.100 -3.571195 -0.244231 0.738381 11 H 11 1.4430 1.100 -2.500573 2.002240 0.679827 12 H 12 1.4430 1.100 -0.174926 2.248609 -0.130784 13 C 13 1.9255 1.100 2.580828 0.025882 0.036421 14 N 14 1.8300 1.100 2.371936 -0.304584 1.185504 15 H 15 1.4430 1.100 3.192682 -0.493883 1.845384 16 H 16 1.4430 1.100 1.367041 -0.406608 1.538600 17 H 17 1.4430 1.100 3.619815 0.154027 -0.334875 18 H 18 1.4430 1.100 1.738332 -0.376454 -1.853883 19 H 19 1.4430 1.100 1.712981 1.308248 -1.398949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.73D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7050267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1530 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-13 for 1408 1380. Error on total polarization charges = 0.00613 SCF Done: E(RB3LYP) = -365.450108638 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.46914 -10.32556 -10.23907 -10.21802 -10.20509 Alpha occ. eigenvalues -- -10.20474 -10.20189 -10.20145 -10.20108 -1.04916 Alpha occ. eigenvalues -- -0.87292 -0.81203 -0.75632 -0.74453 -0.68017 Alpha occ. eigenvalues -- -0.62807 -0.61811 -0.60607 -0.55072 -0.51412 Alpha occ. eigenvalues -- -0.49405 -0.46795 -0.45245 -0.44546 -0.42980 Alpha occ. eigenvalues -- -0.42086 -0.40492 -0.37451 -0.35682 -0.35186 Alpha occ. eigenvalues -- -0.26458 -0.26356 Alpha virt. eigenvalues -- -0.07428 -0.02246 -0.01446 0.03424 0.05642 Alpha virt. eigenvalues -- 0.08642 0.11248 0.12290 0.13325 0.15507 Alpha virt. eigenvalues -- 0.15841 0.15927 0.18310 0.18904 0.20628 Alpha virt. eigenvalues -- 0.23994 0.29496 0.29734 0.31197 0.33052 Alpha virt. eigenvalues -- 0.36941 0.43437 0.48085 0.49663 0.50163 Alpha virt. eigenvalues -- 0.52376 0.53038 0.53915 0.54758 0.55161 Alpha virt. eigenvalues -- 0.58422 0.58831 0.59836 0.60198 0.61614 Alpha virt. eigenvalues -- 0.62030 0.62736 0.64665 0.65047 0.68337 Alpha virt. eigenvalues -- 0.69573 0.74508 0.76652 0.79387 0.80800 Alpha virt. eigenvalues -- 0.82613 0.82935 0.83441 0.84042 0.85552 Alpha virt. eigenvalues -- 0.85910 0.88840 0.90275 0.91593 0.94642 Alpha virt. eigenvalues -- 0.95099 0.99039 0.99540 1.10202 1.11057 Alpha virt. eigenvalues -- 1.14707 1.15687 1.22407 1.24499 1.25485 Alpha virt. eigenvalues -- 1.33621 1.40848 1.41610 1.41708 1.42210 Alpha virt. eigenvalues -- 1.46358 1.46644 1.48822 1.49961 1.50853 Alpha virt. eigenvalues -- 1.53496 1.73757 1.74387 1.77470 1.78945 Alpha virt. eigenvalues -- 1.82614 1.87658 1.89618 1.90142 1.95865 Alpha virt. eigenvalues -- 1.96104 1.99853 2.03781 2.09353 2.11640 Alpha virt. eigenvalues -- 2.12422 2.15542 2.16707 2.17606 2.24837 Alpha virt. eigenvalues -- 2.25525 2.29486 2.32768 2.34364 2.40884 Alpha virt. eigenvalues -- 2.43980 2.47136 2.56189 2.56642 2.64266 Alpha virt. eigenvalues -- 2.70180 2.72113 2.72561 2.72752 2.75566 Alpha virt. eigenvalues -- 2.85643 2.88871 3.03467 3.39378 3.75479 Alpha virt. eigenvalues -- 4.04087 4.08305 4.10168 4.16431 4.31522 Alpha virt. eigenvalues -- 4.32939 4.42294 4.68646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221212 0.337707 -0.053348 0.006145 0.000364 0.005900 2 C 0.337707 4.746566 0.544808 -0.024984 -0.034291 -0.024496 3 C -0.053348 0.544808 4.939020 0.529333 -0.036906 -0.044964 4 C 0.006145 -0.024984 0.529333 4.871049 0.543907 -0.027605 5 C 0.000364 -0.034291 -0.036906 0.543907 4.864740 0.543778 6 C 0.005900 -0.024496 -0.044964 -0.027605 0.543778 4.867444 7 C -0.060878 0.533803 -0.040628 -0.045440 -0.036811 0.529500 8 H -0.007648 -0.047509 0.005372 0.000296 0.004555 -0.038623 9 H -0.000175 0.003717 0.000741 0.004355 -0.040575 0.362321 10 H 0.000006 0.000623 0.004550 -0.040952 0.363497 -0.040822 11 H -0.000175 0.003790 -0.037953 0.362157 -0.040776 0.004346 12 H -0.008326 -0.045033 0.360767 -0.039595 0.004556 0.000281 13 C 0.352622 -0.043296 -0.002063 -0.000122 0.000016 -0.000076 14 N -0.043205 -0.011400 -0.000289 -0.000009 0.000028 -0.000092 15 H 0.003830 0.000114 -0.000010 -0.000001 -0.000000 -0.000000 16 H -0.009346 0.020583 0.002833 -0.000158 -0.000238 0.000047 17 H -0.031557 0.002774 -0.000035 0.000002 -0.000000 0.000002 18 H 0.359174 -0.027341 0.002420 -0.000124 0.000010 0.000087 19 H 0.358456 -0.028016 -0.001914 0.000105 0.000007 -0.000121 7 8 9 10 11 12 1 C -0.060878 -0.007648 -0.000175 0.000006 -0.000175 -0.008326 2 C 0.533803 -0.047509 0.003717 0.000623 0.003790 -0.045033 3 C -0.040628 0.005372 0.000741 0.004550 -0.037953 0.360767 4 C -0.045440 0.000296 0.004355 -0.040952 0.362157 -0.039595 5 C -0.036811 0.004555 -0.040575 0.363497 -0.040776 0.004556 6 C 0.529500 -0.038623 0.362321 -0.040822 0.004346 0.000281 7 C 4.959843 0.362466 -0.038194 0.004582 0.000738 0.005538 8 H 0.362466 0.560648 -0.005101 -0.000158 0.000015 -0.000157 9 H -0.038194 -0.005101 0.558796 -0.005026 -0.000167 0.000015 10 H 0.004582 -0.000158 -0.005026 0.560214 -0.005051 -0.000158 11 H 0.000738 0.000015 -0.000167 -0.005051 0.559122 -0.005102 12 H 0.005538 -0.000157 0.000015 -0.000158 -0.005102 0.561691 13 C -0.003312 0.000656 0.000001 0.000000 0.000001 0.000368 14 N -0.001355 0.000098 -0.000001 -0.000000 -0.000000 0.000034 15 H 0.000005 0.000001 -0.000000 -0.000000 -0.000000 0.000001 16 H 0.006827 -0.000016 -0.000002 -0.000000 -0.000002 0.000004 17 H -0.000011 -0.000043 -0.000000 0.000000 -0.000000 -0.000029 18 H -0.002067 0.003294 -0.000005 -0.000000 0.000002 0.000033 19 H 0.003197 0.000034 0.000002 -0.000000 -0.000007 0.004548 13 14 15 16 17 18 1 C 0.352622 -0.043205 0.003830 -0.009346 -0.031557 0.359174 2 C -0.043296 -0.011400 0.000114 0.020583 0.002774 -0.027341 3 C -0.002063 -0.000289 -0.000010 0.002833 -0.000035 0.002420 4 C -0.000122 -0.000009 -0.000001 -0.000158 0.000002 -0.000124 5 C 0.000016 0.000028 -0.000000 -0.000238 -0.000000 0.000010 6 C -0.000076 -0.000092 -0.000000 0.000047 0.000002 0.000087 7 C -0.003312 -0.001355 0.000005 0.006827 -0.000011 -0.002067 8 H 0.000656 0.000098 0.000001 -0.000016 -0.000043 0.003294 9 H 0.000001 -0.000001 -0.000000 -0.000002 -0.000000 -0.000005 10 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000000 -0.000002 -0.000000 0.000002 12 H 0.000368 0.000034 0.000001 0.000004 -0.000029 0.000033 13 C 4.708017 0.511090 -0.028894 -0.035777 0.364538 -0.030324 14 N 0.511090 6.547379 0.306474 0.285950 -0.038193 0.000303 15 H -0.028894 0.306474 0.291263 -0.014056 -0.005550 -0.000126 16 H -0.035777 0.285950 -0.014056 0.308409 0.004055 0.000416 17 H 0.364538 -0.038193 -0.005550 0.004055 0.438068 -0.000744 18 H -0.030324 0.000303 -0.000126 0.000416 -0.000744 0.476287 19 H -0.028277 0.000626 -0.000120 0.000337 -0.000929 -0.021285 19 1 C 0.358456 2 C -0.028016 3 C -0.001914 4 C 0.000105 5 C 0.000007 6 C -0.000121 7 C 0.003197 8 H 0.000034 9 H 0.000002 10 H -0.000000 11 H -0.000007 12 H 0.004548 13 C -0.028277 14 N 0.000626 15 H -0.000120 16 H 0.000337 17 H -0.000929 18 H -0.021285 19 H 0.475484 Mulliken charges: 1 1 C -0.430758 2 C 0.091881 3 C -0.171734 4 C -0.138360 5 C -0.135861 6 C -0.136909 7 C -0.177803 8 H 0.161818 9 H 0.159298 10 H 0.158694 11 H 0.159061 12 H 0.160565 13 C 0.234831 14 N -0.557438 15 H 0.447067 16 H 0.430134 17 H 0.267651 18 H 0.239989 19 H 0.237872 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047103 2 C 0.091881 3 C -0.011169 4 C 0.020701 5 C 0.022834 6 C 0.022389 7 C -0.015985 13 C 0.502483 14 N 0.319764 Electronic spatial extent (au): = 1234.9432 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.2173 Y= -0.6520 Z= 2.7867 Tot= 10.6106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3892 YY= -45.3156 ZZ= -43.6843 XY= -1.2900 XZ= 4.6398 YZ= -1.5051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0738 YY= -10.8526 ZZ= -9.2213 XY= -1.2900 XZ= 4.6398 YZ= -1.5051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 99.1019 YYY= 0.4254 ZZZ= 15.9616 XYY= 1.1491 XXY= -6.7208 XXZ= 31.1451 XZZ= 32.5475 YZZ= -4.6077 YYZ= 0.2428 XYZ= -7.8431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.9164 YYYY= -280.0466 ZZZZ= -164.6089 XXXY= -16.4454 XXXZ= 61.9626 YYYX= 2.0409 YYYZ= 1.7265 ZZZX= 42.5741 ZZZY= -10.3168 XXYY= -216.3009 XXZZ= -155.5372 YYZZ= -82.8667 XXYZ= -15.8570 YYXZ= -1.7794 ZZXY= -13.1264 N-N= 4.123254556191D+02 E-N=-1.659425534170D+03 KE= 3.617749640095D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000254355 -0.007972040 0.000074917 2 6 0.000237022 -0.000349439 0.003053280 3 6 0.003031264 -0.000526868 0.000319702 4 6 0.000233000 0.000206064 -0.000236838 5 6 -0.000427745 0.000253931 -0.000961156 6 6 0.000022970 -0.000042231 0.000961519 7 6 -0.002772490 -0.000587487 -0.000212963 8 1 -0.000096863 0.000267072 0.000297515 9 1 0.000280156 0.000035713 -0.000450732 10 1 -0.000014798 -0.000043243 -0.000333955 11 1 -0.000279930 0.000015071 -0.000421452 12 1 -0.000091417 -0.000029553 0.000294063 13 6 0.013148179 0.114427798 -0.066882297 14 7 -0.013216869 -0.117892752 0.058705122 15 1 0.004190728 0.027307887 0.025825692 16 1 -0.001775772 -0.004579822 -0.032779816 17 1 -0.001598615 -0.006593509 0.014156242 18 1 0.000189588 -0.002099968 -0.000781727 19 1 -0.000804051 -0.001796625 -0.000627115 ------------------------------------------------------------------- Cartesian Forces: Max 0.117892752 RMS 0.025866764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108842025 RMS 0.012950673 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00539 0.00646 0.01493 0.02078 0.02093 Eigenvalues --- 0.02101 0.02106 0.02122 0.02127 0.02130 Eigenvalues --- 0.02132 0.02134 0.04155 0.04155 0.04517 Eigenvalues --- 0.06228 0.10442 0.13530 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21950 0.22000 0.22000 0.22000 Eigenvalues --- 0.23474 0.24997 0.30642 0.31445 0.32520 Eigenvalues --- 0.33652 0.33719 0.35087 0.35091 0.35186 Eigenvalues --- 0.35187 0.35206 0.37230 0.37230 0.41733 Eigenvalues --- 0.41776 0.45553 0.45778 0.46134 0.46247 Eigenvalues --- 0.98198 RFO step: Lambda=-2.06676777D-02 EMin= 5.38983744D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02703351 RMS(Int)= 0.00066551 Iteration 2 RMS(Cart)= 0.00077396 RMS(Int)= 0.00001924 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85171 0.00232 0.00000 0.00691 0.00691 2.85862 R2 2.86701 -0.01107 0.00000 -0.03385 -0.03385 2.83316 R3 2.07922 -0.00103 0.00000 -0.00287 -0.00287 2.07635 R4 2.07806 -0.00117 0.00000 -0.00326 -0.00326 2.07480 R5 2.64738 0.00166 0.00000 0.00368 0.00368 2.65106 R6 2.64894 0.00186 0.00000 0.00416 0.00416 2.65310 R7 2.63945 -0.00107 0.00000 -0.00225 -0.00225 2.63720 R8 2.05533 -0.00023 0.00000 -0.00061 -0.00061 2.05472 R9 2.63932 0.00039 0.00000 0.00058 0.00058 2.63991 R10 2.05372 -0.00045 0.00000 -0.00122 -0.00122 2.05250 R11 2.64077 -0.00023 0.00000 -0.00069 -0.00069 2.64009 R12 2.05342 -0.00033 0.00000 -0.00089 -0.00089 2.05253 R13 2.63789 -0.00038 0.00000 -0.00075 -0.00075 2.63715 R14 2.05374 -0.00046 0.00000 -0.00125 -0.00125 2.05249 R15 2.05528 -0.00006 0.00000 -0.00017 -0.00017 2.05512 R16 2.29369 0.10884 0.00000 0.10855 0.10855 2.40225 R17 2.09902 -0.01432 0.00000 -0.04141 -0.04141 2.05761 R18 2.02201 -0.03694 0.00000 -0.09401 -0.09401 1.92800 R19 2.02201 -0.03272 0.00000 -0.08327 -0.08327 1.93874 A1 2.00975 0.00035 0.00000 0.00002 0.00004 2.00978 A2 1.94931 0.00118 0.00000 0.00993 0.00989 1.95920 A3 1.94810 0.00091 0.00000 0.00757 0.00754 1.95564 A4 1.85389 -0.00156 0.00000 -0.01195 -0.01195 1.84193 A5 1.85852 -0.00143 0.00000 -0.01168 -0.01169 1.84684 A6 1.83245 0.00037 0.00000 0.00501 0.00487 1.83732 A7 2.10662 -0.00070 0.00000 -0.00302 -0.00302 2.10360 A8 2.10562 -0.00054 0.00000 -0.00244 -0.00244 2.10319 A9 2.07085 0.00124 0.00000 0.00545 0.00545 2.07630 A10 2.10791 -0.00121 0.00000 -0.00457 -0.00457 2.10334 A11 2.08590 0.00082 0.00000 0.00349 0.00349 2.08939 A12 2.08937 0.00039 0.00000 0.00107 0.00107 2.09044 A13 2.09616 0.00010 0.00000 -0.00002 -0.00002 2.09614 A14 2.09010 -0.00028 0.00000 -0.00125 -0.00125 2.08885 A15 2.09691 0.00018 0.00000 0.00128 0.00128 2.09819 A16 2.08736 0.00120 0.00000 0.00422 0.00422 2.09158 A17 2.09811 -0.00058 0.00000 -0.00199 -0.00199 2.09612 A18 2.09771 -0.00062 0.00000 -0.00223 -0.00223 2.09548 A19 2.09658 -0.00017 0.00000 -0.00094 -0.00094 2.09564 A20 2.09626 0.00035 0.00000 0.00193 0.00193 2.09819 A21 2.09033 -0.00018 0.00000 -0.00099 -0.00099 2.08934 A22 2.10750 -0.00115 0.00000 -0.00413 -0.00414 2.10336 A23 2.08613 0.00088 0.00000 0.00377 0.00377 2.08989 A24 2.08955 0.00027 0.00000 0.00035 0.00034 2.08989 A25 2.19271 -0.00589 0.00000 -0.02448 -0.02448 2.16823 A26 1.98582 0.00964 0.00000 0.04931 0.04931 2.03513 A27 2.10465 -0.00375 0.00000 -0.02482 -0.02482 2.07982 A28 2.09440 0.00735 0.00000 0.04068 0.04067 2.13507 A29 2.09440 0.00159 0.00000 0.00879 0.00879 2.10318 A30 2.09440 -0.00894 0.00000 -0.04947 -0.04947 2.04493 D1 1.67065 -0.00012 0.00000 -0.00450 -0.00450 1.66616 D2 -1.45623 -0.00012 0.00000 -0.00421 -0.00421 -1.46044 D3 -2.49630 -0.00101 0.00000 -0.01259 -0.01263 -2.50892 D4 0.66001 -0.00101 0.00000 -0.01231 -0.01235 0.64766 D5 -0.45083 0.00081 0.00000 0.00510 0.00513 -0.44570 D6 2.70547 0.00081 0.00000 0.00538 0.00542 2.71089 D7 0.01437 0.00016 0.00000 0.00371 0.00371 0.01808 D8 -3.12912 0.00016 0.00000 0.00399 0.00399 -3.12513 D9 -2.15291 -0.00041 0.00000 0.00001 0.00004 -2.15287 D10 0.98679 -0.00040 0.00000 0.00029 0.00032 0.98711 D11 2.18366 0.00047 0.00000 0.00455 0.00452 2.18818 D12 -0.95983 0.00048 0.00000 0.00483 0.00480 -0.95503 D13 -3.12691 -0.00018 0.00000 -0.00444 -0.00444 -3.13135 D14 0.01869 -0.00005 0.00000 -0.00118 -0.00118 0.01752 D15 0.00026 -0.00020 0.00000 -0.00477 -0.00478 -0.00452 D16 -3.13732 -0.00006 0.00000 -0.00151 -0.00152 -3.13884 D17 3.12650 0.00014 0.00000 0.00347 0.00347 3.12998 D18 -0.01876 -0.00009 0.00000 -0.00198 -0.00199 -0.02075 D19 -0.00068 0.00016 0.00000 0.00382 0.00382 0.00314 D20 3.13724 -0.00007 0.00000 -0.00164 -0.00164 3.13560 D21 0.00047 0.00011 0.00000 0.00251 0.00250 0.00298 D22 -3.13755 0.00009 0.00000 0.00225 0.00225 -3.13530 D23 3.13805 -0.00003 0.00000 -0.00075 -0.00075 3.13729 D24 0.00003 -0.00004 0.00000 -0.00101 -0.00101 -0.00098 D25 -0.00080 0.00003 0.00000 0.00080 0.00080 -0.00000 D26 -3.13836 -0.00003 0.00000 -0.00062 -0.00062 -3.13899 D27 3.13721 0.00004 0.00000 0.00105 0.00105 3.13826 D28 -0.00036 -0.00002 0.00000 -0.00037 -0.00037 -0.00073 D29 0.00039 -0.00007 0.00000 -0.00175 -0.00175 -0.00137 D30 -3.13755 0.00000 0.00000 0.00010 0.00010 -3.13745 D31 3.13795 -0.00001 0.00000 -0.00033 -0.00033 3.13762 D32 0.00002 0.00006 0.00000 0.00152 0.00152 0.00154 D33 0.00036 -0.00002 0.00000 -0.00059 -0.00059 -0.00023 D34 -3.13756 0.00020 0.00000 0.00487 0.00487 -3.13269 D35 3.13831 -0.00010 0.00000 -0.00243 -0.00242 3.13588 D36 0.00040 0.00013 0.00000 0.00303 0.00303 0.00342 D37 3.11860 0.00070 0.00000 0.01134 0.01134 3.12993 D38 -0.02300 0.00088 0.00000 0.01417 0.01416 -0.00883 D39 -0.02098 0.00068 0.00000 0.01097 0.01097 -0.01001 D40 3.12061 0.00086 0.00000 0.01379 0.01380 3.13441 Item Value Threshold Converged? Maximum Force 0.108842 0.000450 NO RMS Force 0.012951 0.000300 NO Maximum Displacement 0.202115 0.001800 NO RMS Displacement 0.026982 0.001200 NO Predicted change in Energy=-1.074955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000441 0.016940 -0.008668 2 6 0 -0.000572 0.003182 1.503987 3 6 0 1.207785 -0.004795 2.216644 4 6 0 1.207314 -0.029805 3.611969 5 6 0 -0.001494 -0.050746 4.311893 6 6 0 -1.210379 -0.046593 3.611611 7 6 0 -1.210165 -0.019936 2.216347 8 1 0 -2.154341 -0.008424 1.676809 9 1 0 -2.153811 -0.058900 4.149631 10 1 0 -0.001863 -0.067762 5.397912 11 1 0 2.150701 -0.029767 4.150218 12 1 0 2.151692 0.015486 1.677317 13 6 0 -0.131273 -1.327972 -0.658152 14 7 0 -0.255745 -2.420798 -0.020795 15 1 0 -0.352724 -3.319921 -0.493118 16 1 0 -0.264562 -2.427246 1.005083 17 1 0 -0.117890 -1.347145 -1.746744 18 1 0 -0.819753 0.623016 -0.419356 19 1 0 0.918357 0.458220 -0.416773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512718 0.000000 3 C 2.532252 1.402880 0.000000 4 C 3.817050 2.429746 1.395549 0.000000 5 C 4.321092 2.808424 2.419615 1.396978 0.000000 6 C 3.817644 2.430677 2.791988 2.417751 1.397075 7 C 2.532881 1.403961 2.417998 2.791426 2.419328 8 H 2.735098 2.160722 3.405191 3.878920 3.402971 9 H 4.683397 3.411704 3.878105 3.403981 2.158441 10 H 5.407244 3.894572 3.404068 2.157115 1.086153 11 H 4.682513 3.410514 2.151377 1.086136 2.158360 12 H 2.733903 2.159268 1.087311 2.153318 3.403173 13 C 1.499245 2.542419 3.436325 4.659505 5.133176 14 N 2.451101 2.875022 3.603488 4.588503 4.945096 15 H 3.390197 3.893000 4.557199 5.487287 5.822285 16 H 2.659228 2.495110 3.082849 3.835361 4.080680 17 H 2.212561 3.521987 4.389506 5.675152 6.196876 18 H 1.098756 2.180481 3.384310 4.559249 4.848528 19 H 1.097938 2.177340 2.689431 4.068467 4.844115 6 7 8 9 10 6 C 0.000000 7 C 1.395518 0.000000 8 H 2.153132 1.087521 0.000000 9 H 1.086131 2.151644 2.473338 0.000000 10 H 2.156811 3.403621 4.299220 2.487803 0.000000 11 H 3.404004 3.877548 4.965037 4.304611 2.488316 12 H 3.879287 3.404980 4.306099 4.965403 4.299716 13 C 4.586641 3.337321 3.359472 5.368052 6.187147 14 N 4.443259 3.417582 3.508001 5.154966 5.913005 15 H 5.319685 4.355033 4.349761 5.952587 6.738240 16 H 3.654595 2.855953 3.142161 4.366521 4.993308 17 H 5.621115 4.319796 4.202382 6.369598 7.259228 18 H 4.104833 2.740937 2.563932 4.808364 5.914958 19 H 4.584128 3.419438 3.747307 5.527900 5.910501 11 12 13 14 15 11 H 0.000000 12 H 2.473316 0.000000 13 C 5.478427 3.531462 0.000000 14 N 5.376371 3.822933 1.271214 0.000000 15 H 6.217140 4.701896 2.011004 1.020253 0.000000 16 H 4.633927 3.501017 1.998129 1.025936 1.746210 17 H 6.454158 4.328043 1.088843 2.037311 2.349163 18 H 5.489147 3.687088 2.082639 3.121180 3.971185 19 H 4.755440 2.470292 2.085778 3.134336 3.986957 16 17 18 19 16 H 0.000000 17 H 2.959845 0.000000 18 H 3.411944 2.477116 0.000000 19 H 3.427373 2.470217 1.745907 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527321 0.300492 -1.017038 2 6 0 0.100412 0.150462 -0.537727 3 6 0 -0.625448 1.268224 -0.099769 4 6 0 -1.937714 1.127623 0.353823 5 6 0 -2.539199 -0.132995 0.378435 6 6 0 -1.823800 -1.253064 -0.052224 7 6 0 -0.512107 -1.112474 -0.507382 8 1 0 0.036987 -1.986754 -0.849188 9 1 0 -2.286728 -2.235517 -0.039333 10 1 0 -3.561356 -0.242061 0.729186 11 1 0 -2.489254 2.003000 0.684293 12 1 0 -0.163859 2.252476 -0.120437 13 6 0 2.578620 0.031892 0.017544 14 7 0 2.331222 -0.318085 1.214329 15 1 0 3.070550 -0.503286 1.892570 16 1 0 1.362964 -0.427985 1.535178 17 1 0 3.614223 0.148537 -0.297890 18 1 0 1.758418 -0.373648 -1.853336 19 1 0 1.730986 1.310885 -1.395313 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4139819 1.0859972 1.0088337 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.2953731394 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.527321 0.300492 -1.017038 2 C 2 1.9255 1.100 0.100412 0.150462 -0.537727 3 C 3 1.9255 1.100 -0.625448 1.268224 -0.099769 4 C 4 1.9255 1.100 -1.937714 1.127623 0.353823 5 C 5 1.9255 1.100 -2.539199 -0.132995 0.378435 6 C 6 1.9255 1.100 -1.823800 -1.253064 -0.052224 7 C 7 1.9255 1.100 -0.512107 -1.112474 -0.507382 8 H 8 1.4430 1.100 0.036987 -1.986754 -0.849188 9 H 9 1.4430 1.100 -2.286728 -2.235517 -0.039333 10 H 10 1.4430 1.100 -3.561356 -0.242061 0.729186 11 H 11 1.4430 1.100 -2.489254 2.003000 0.684293 12 H 12 1.4430 1.100 -0.163859 2.252476 -0.120437 13 C 13 1.9255 1.100 2.578620 0.031892 0.017544 14 N 14 1.8300 1.100 2.331222 -0.318085 1.214329 15 H 15 1.4430 1.100 3.070550 -0.503286 1.892570 16 H 16 1.4430 1.100 1.362964 -0.427985 1.535178 17 H 17 1.4430 1.100 3.614223 0.148537 -0.297890 18 H 18 1.4430 1.100 1.758418 -0.373648 -1.853336 19 H 19 1.4430 1.100 1.730986 1.310885 -1.395313 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.76D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.002037 0.002555 0.000910 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1546. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1088 527. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1546. Iteration 1 A^-1*A deviation from orthogonality is 6.59D-14 for 1121 1101. Error on total polarization charges = 0.00597 SCF Done: E(RB3LYP) = -365.461628456 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000555468 -0.007654693 0.002000243 2 6 -0.000117596 0.000662145 0.002062484 3 6 0.000261168 -0.000019117 -0.000953694 4 6 -0.000356511 0.000018892 0.000210391 5 6 -0.000082734 0.000063533 -0.000250689 6 6 0.000463108 -0.000025662 0.000457090 7 6 -0.000090526 0.000138338 -0.001171916 8 1 0.000136517 0.000110865 0.000031813 9 1 0.000031765 -0.000014870 -0.000036117 10 1 0.000027642 0.000001187 0.000048830 11 1 -0.000037744 -0.000004568 0.000015147 12 1 -0.000142134 -0.000028078 0.000000105 13 6 0.002761692 0.022980393 -0.008403214 14 7 -0.001546402 -0.014107975 0.009092731 15 1 0.000529585 0.001655738 0.000740386 16 1 -0.000391389 -0.000218388 -0.003703316 17 1 -0.000835774 -0.004675355 0.001063911 18 1 -0.000229714 0.000560070 -0.000558036 19 1 0.000174514 0.000557545 -0.000646149 ------------------------------------------------------------------- Cartesian Forces: Max 0.022980393 RMS 0.004196435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014115838 RMS 0.001835669 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.07D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 5.0454D-01 6.0158D-01 Trust test= 1.07D+00 RLast= 2.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.00646 0.01495 0.02027 0.02078 Eigenvalues --- 0.02101 0.02107 0.02122 0.02127 0.02130 Eigenvalues --- 0.02132 0.02134 0.04155 0.04155 0.04535 Eigenvalues --- 0.06210 0.10451 0.13517 0.15367 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16259 0.21851 0.21999 0.22000 0.22052 Eigenvalues --- 0.23455 0.24997 0.30176 0.31444 0.32602 Eigenvalues --- 0.33653 0.33722 0.35087 0.35090 0.35186 Eigenvalues --- 0.35187 0.35206 0.37054 0.38087 0.41759 Eigenvalues --- 0.41783 0.45553 0.45802 0.46136 0.46252 Eigenvalues --- 0.90962 RFO step: Lambda=-4.87430914D-04 EMin= 5.39034186D-03 Quartic linear search produced a step of 0.15336. Iteration 1 RMS(Cart)= 0.01784882 RMS(Int)= 0.00016466 Iteration 2 RMS(Cart)= 0.00017443 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85862 0.00040 0.00106 0.00054 0.00160 2.86023 R2 2.83316 -0.00457 -0.00519 -0.01273 -0.01792 2.81524 R3 2.07635 0.00069 -0.00044 0.00272 0.00228 2.07863 R4 2.07480 0.00061 -0.00050 0.00251 0.00201 2.07682 R5 2.65106 -0.00052 0.00056 -0.00183 -0.00126 2.64980 R6 2.65310 -0.00071 0.00064 -0.00237 -0.00173 2.65137 R7 2.63720 0.00015 -0.00034 0.00065 0.00031 2.63751 R8 2.05472 -0.00013 -0.00009 -0.00033 -0.00042 2.05429 R9 2.63991 -0.00017 0.00009 -0.00049 -0.00040 2.63950 R10 2.05250 -0.00003 -0.00019 0.00007 -0.00012 2.05238 R11 2.64009 -0.00025 -0.00011 -0.00051 -0.00062 2.63947 R12 2.05253 0.00005 -0.00014 0.00027 0.00014 2.05267 R13 2.63715 0.00029 -0.00011 0.00083 0.00072 2.63786 R14 2.05249 -0.00004 -0.00019 0.00002 -0.00017 2.05232 R15 2.05512 -0.00013 -0.00003 -0.00041 -0.00043 2.05468 R16 2.40225 0.01412 0.01665 0.00230 0.01895 2.42120 R17 2.05761 -0.00099 -0.00635 0.00190 -0.00445 2.05317 R18 1.92800 -0.00185 -0.01442 0.00659 -0.00783 1.92017 R19 1.93874 -0.00370 -0.01277 -0.00053 -0.01330 1.92544 A1 2.00978 0.00231 0.00001 0.01412 0.01411 2.02389 A2 1.95920 -0.00045 0.00152 -0.00206 -0.00058 1.95862 A3 1.95564 -0.00035 0.00116 -0.00179 -0.00064 1.95500 A4 1.84193 -0.00069 -0.00183 -0.00015 -0.00201 1.83992 A5 1.84684 -0.00090 -0.00179 -0.00295 -0.00476 1.84207 A6 1.83732 -0.00014 0.00075 -0.00903 -0.00832 1.82900 A7 2.10360 -0.00044 -0.00046 -0.00161 -0.00208 2.10152 A8 2.10319 -0.00026 -0.00037 -0.00085 -0.00124 2.10195 A9 2.07630 0.00071 0.00084 0.00256 0.00339 2.07969 A10 2.10334 -0.00039 -0.00070 -0.00142 -0.00212 2.10122 A11 2.08939 0.00012 0.00054 0.00005 0.00058 2.08997 A12 2.09044 0.00026 0.00016 0.00137 0.00153 2.09197 A13 2.09614 0.00003 -0.00000 0.00024 0.00024 2.09638 A14 2.08885 0.00002 -0.00019 0.00030 0.00011 2.08896 A15 2.09819 -0.00005 0.00020 -0.00055 -0.00035 2.09784 A16 2.09158 0.00003 0.00065 -0.00025 0.00039 2.09197 A17 2.09612 -0.00004 -0.00031 -0.00005 -0.00036 2.09577 A18 2.09548 0.00001 -0.00034 0.00031 -0.00003 2.09545 A19 2.09564 0.00003 -0.00014 0.00040 0.00026 2.09590 A20 2.09819 0.00001 0.00030 -0.00024 0.00005 2.09824 A21 2.08934 -0.00004 -0.00015 -0.00017 -0.00032 2.08902 A22 2.10336 -0.00040 -0.00063 -0.00153 -0.00216 2.10120 A23 2.08989 0.00015 0.00058 0.00020 0.00077 2.09066 A24 2.08989 0.00025 0.00005 0.00131 0.00136 2.09125 A25 2.16823 -0.00099 -0.00375 -0.00200 -0.00575 2.16247 A26 2.03513 0.00539 0.00756 0.03137 0.03893 2.07407 A27 2.07982 -0.00440 -0.00381 -0.02937 -0.03318 2.04664 A28 2.13507 -0.00035 0.00624 -0.00781 -0.00157 2.13350 A29 2.10318 0.00045 0.00135 0.00212 0.00347 2.10665 A30 2.04493 -0.00010 -0.00759 0.00569 -0.00190 2.04303 D1 1.66616 -0.00014 -0.00069 -0.01736 -0.01806 1.64810 D2 -1.46044 -0.00025 -0.00065 -0.02524 -0.02588 -1.48632 D3 -2.50892 0.00033 -0.00194 -0.00851 -0.01045 -2.51937 D4 0.64766 0.00022 -0.00189 -0.01639 -0.01827 0.62939 D5 -0.44570 -0.00040 0.00079 -0.02265 -0.02187 -0.46757 D6 2.71089 -0.00051 0.00083 -0.03053 -0.02969 2.68119 D7 0.01808 0.00002 0.00057 0.00248 0.00306 0.02114 D8 -3.12513 0.00002 0.00061 0.00246 0.00308 -3.12204 D9 -2.15287 -0.00039 0.00001 -0.00405 -0.00404 -2.15691 D10 0.98711 -0.00040 0.00005 -0.00407 -0.00401 0.98310 D11 2.18818 0.00041 0.00069 0.00730 0.00798 2.19615 D12 -0.95503 0.00041 0.00074 0.00728 0.00800 -0.94703 D13 -3.13135 -0.00010 -0.00068 -0.00609 -0.00677 -3.13812 D14 0.01752 -0.00008 -0.00018 -0.00574 -0.00593 0.01159 D15 -0.00452 -0.00000 -0.00073 0.00164 0.00091 -0.00360 D16 -3.13884 0.00002 -0.00023 0.00199 0.00176 -3.13708 D17 3.12998 0.00009 0.00053 0.00562 0.00616 3.13613 D18 -0.02075 0.00002 -0.00030 0.00285 0.00255 -0.01820 D19 0.00314 -0.00001 0.00059 -0.00211 -0.00152 0.00162 D20 3.13560 -0.00008 -0.00025 -0.00487 -0.00513 3.13048 D21 0.00298 0.00000 0.00038 -0.00063 -0.00025 0.00273 D22 -3.13530 0.00001 0.00034 -0.00005 0.00029 -3.13501 D23 3.13729 -0.00002 -0.00012 -0.00098 -0.00110 3.13620 D24 -0.00098 -0.00001 -0.00015 -0.00041 -0.00056 -0.00154 D25 -0.00000 0.00001 0.00012 0.00004 0.00016 0.00016 D26 -3.13899 0.00001 -0.00010 0.00057 0.00047 -3.13851 D27 3.13826 -0.00000 0.00016 -0.00053 -0.00037 3.13788 D28 -0.00073 -0.00000 -0.00006 -0.00001 -0.00007 -0.00080 D29 -0.00137 -0.00002 -0.00027 -0.00051 -0.00078 -0.00214 D30 -3.13745 0.00001 0.00002 0.00104 0.00106 -3.13639 D31 3.13762 -0.00002 -0.00005 -0.00103 -0.00108 3.13654 D32 0.00154 0.00001 0.00023 0.00052 0.00075 0.00229 D33 -0.00023 0.00002 -0.00009 0.00156 0.00147 0.00124 D34 -3.13269 0.00009 0.00075 0.00433 0.00508 -3.12761 D35 3.13588 -0.00001 -0.00037 0.00002 -0.00035 3.13553 D36 0.00342 0.00006 0.00046 0.00279 0.00326 0.00668 D37 3.12993 0.00029 0.00174 0.00651 0.00825 3.13818 D38 -0.00883 0.00033 0.00217 0.00725 0.00943 0.00059 D39 -0.01001 0.00028 0.00168 0.00648 0.00816 -0.00185 D40 3.13441 0.00032 0.00212 0.00722 0.00934 -3.13943 Item Value Threshold Converged? Maximum Force 0.014116 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.066730 0.001800 NO RMS Displacement 0.017819 0.001200 NO Predicted change in Energy=-4.281376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010817 0.010940 -0.002612 2 6 0 -0.007520 -0.003718 1.510880 3 6 0 1.203324 -0.018656 2.217871 4 6 0 1.205925 -0.036351 3.613469 5 6 0 -0.001012 -0.042599 4.316475 6 6 0 -1.211620 -0.031296 3.619907 7 6 0 -1.215705 -0.011205 2.224161 8 1 0 -2.160502 0.010722 1.686499 9 1 0 -2.153453 -0.031193 4.160679 10 1 0 0.001681 -0.053479 5.402642 11 1 0 2.150430 -0.041595 4.149605 12 1 0 2.145070 -0.008764 1.674941 13 6 0 -0.124610 -1.317402 -0.667403 14 7 0 -0.238555 -2.425716 -0.034759 15 1 0 -0.317411 -3.318030 -0.514379 16 1 0 -0.257070 -2.443790 0.983814 17 1 0 -0.113013 -1.362833 -1.752880 18 1 0 -0.835169 0.613936 -0.410977 19 1 0 0.900861 0.468060 -0.412117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513567 0.000000 3 C 2.530921 1.402213 0.000000 4 C 3.815592 2.427838 1.395713 0.000000 5 C 4.319430 2.805872 2.419739 1.396765 0.000000 6 C 3.816590 2.428707 2.792458 2.417559 1.396749 7 C 2.531949 1.403046 2.419049 2.791972 2.419555 8 H 2.733906 2.160182 3.405664 3.879209 3.403383 9 H 4.682484 3.409871 3.878481 3.403658 2.158103 10 H 5.405652 3.892091 3.404104 2.156765 1.086225 11 H 4.681310 3.408967 2.151542 1.086075 2.157903 12 H 2.731744 2.158839 1.087086 2.154215 3.403603 13 C 1.489762 2.546447 3.431466 4.662326 5.145817 14 N 2.447487 2.882439 3.598235 4.594034 4.966780 15 H 3.382003 3.896456 4.545734 5.488998 5.845144 16 H 2.656949 2.508790 3.088191 3.853726 4.115570 17 H 2.227361 3.537012 4.393907 5.683032 6.212297 18 H 1.099964 2.181750 3.386218 4.559069 4.845168 19 H 1.099003 2.178450 2.691693 4.068517 4.840839 6 7 8 9 10 6 C 0.000000 7 C 1.395897 0.000000 8 H 2.154115 1.087291 0.000000 9 H 1.086040 2.151714 2.474545 0.000000 10 H 2.156556 3.403904 4.299869 2.487483 0.000000 11 H 3.403537 3.878031 4.965256 4.303910 2.487441 12 H 3.879532 3.405357 4.305632 4.965551 4.300217 13 C 4.606157 3.355261 3.383729 5.392672 6.201523 14 N 4.476236 3.447812 3.548639 5.196371 5.937217 15 H 5.356730 4.386527 4.395615 6.002542 6.765371 16 H 3.698686 2.893944 3.184564 4.416940 5.030565 17 H 5.643294 4.342774 4.231807 6.395845 7.275236 18 H 4.099521 2.734878 2.553386 4.801469 5.911339 19 H 4.579208 3.414602 3.739691 5.521643 5.906940 11 12 13 14 15 11 H 0.000000 12 H 2.474888 0.000000 13 C 5.477870 3.514336 0.000000 14 N 5.375889 3.800842 1.281242 0.000000 15 H 6.211120 4.669923 2.015713 1.016109 0.000000 16 H 4.646378 3.489597 2.003200 1.018901 1.735661 17 H 6.458187 4.322314 1.086490 2.024209 2.323458 18 H 5.490213 3.690614 2.073816 3.120412 3.967255 19 H 4.757150 2.476131 2.074762 3.132827 3.978582 16 17 18 19 16 H 0.000000 17 H 2.945966 0.000000 18 H 3.410180 2.495962 0.000000 19 H 3.430495 2.485509 1.742148 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523631 0.243452 -1.025004 2 6 0 0.096598 0.120923 -0.535670 3 6 0 -0.616610 1.259817 -0.135098 4 6 0 -1.931121 1.145914 0.319987 5 6 0 -2.544973 -0.107175 0.382477 6 6 0 -1.840464 -1.247112 -0.011374 7 6 0 -0.526524 -1.134388 -0.468959 8 1 0 0.013439 -2.023002 -0.786776 9 1 0 -2.313690 -2.223743 0.030257 10 1 0 -3.568989 -0.194828 0.734034 11 1 0 -2.474999 2.036295 0.621609 12 1 0 -0.144556 2.237696 -0.186811 13 6 0 2.584665 0.031485 -0.000960 14 7 0 2.347634 -0.261532 1.223597 15 1 0 3.091742 -0.403603 1.900794 16 1 0 1.390734 -0.365468 1.557811 17 1 0 3.625573 0.126704 -0.297445 18 1 0 1.749352 -0.469244 -1.831872 19 1 0 1.726744 1.232420 -1.459165 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4269250 1.0804540 1.0048141 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.0606208218 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.523631 0.243452 -1.025004 2 C 2 1.9255 1.100 0.096598 0.120923 -0.535670 3 C 3 1.9255 1.100 -0.616610 1.259817 -0.135098 4 C 4 1.9255 1.100 -1.931121 1.145914 0.319987 5 C 5 1.9255 1.100 -2.544973 -0.107175 0.382477 6 C 6 1.9255 1.100 -1.840464 -1.247112 -0.011374 7 C 7 1.9255 1.100 -0.526524 -1.134388 -0.468959 8 H 8 1.4430 1.100 0.013439 -2.023002 -0.786776 9 H 9 1.4430 1.100 -2.313690 -2.223743 0.030257 10 H 10 1.4430 1.100 -3.568989 -0.194828 0.734034 11 H 11 1.4430 1.100 -2.474999 2.036295 0.621609 12 H 12 1.4430 1.100 -0.144556 2.237696 -0.186811 13 C 13 1.9255 1.100 2.584665 0.031485 -0.000960 14 N 14 1.8300 1.100 2.347634 -0.261532 1.223597 15 H 15 1.4430 1.100 3.091742 -0.403603 1.900794 16 H 16 1.4430 1.100 1.390734 -0.365468 1.557811 17 H 17 1.4430 1.100 3.625573 0.126704 -0.297445 18 H 18 1.4430 1.100 1.749352 -0.469244 -1.831872 19 H 19 1.4430 1.100 1.726744 1.232420 -1.459165 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999809 0.019456 -0.001263 0.001588 Ang= 2.24 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1529 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 7.49D-15 for 1503 1486. Error on total polarization charges = 0.00593 SCF Done: E(RB3LYP) = -365.462122431 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000082272 -0.002393664 -0.000075986 2 6 -0.000307726 0.000015710 0.000259077 3 6 0.000177688 -0.000141276 -0.000231273 4 6 0.000018240 0.000001817 0.000014872 5 6 -0.000054300 -0.000047547 -0.000053125 6 6 0.000065263 0.000094052 0.000062311 7 6 -0.000031066 0.000219030 -0.000291295 8 1 0.000064466 -0.000088860 0.000045999 9 1 -0.000021232 -0.000020776 0.000027581 10 1 0.000014759 -0.000005738 -0.000000423 11 1 0.000015631 0.000003094 0.000022803 12 1 -0.000037085 -0.000046030 0.000006757 13 6 0.000406282 0.004043484 -0.000641502 14 7 -0.000285446 -0.001460828 0.001051331 15 1 0.000044879 -0.000953515 -0.001123369 16 1 0.000018596 0.000027482 0.001679676 17 1 -0.000095811 -0.000496033 -0.000495247 18 1 0.000033076 0.000556479 -0.000071502 19 1 0.000056056 0.000693120 -0.000186682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043484 RMS 0.000758189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002892915 RMS 0.000439267 Search for a local minimum. Step number 3 out of a maximum of 99 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= -4.94D-04 DEPred=-4.28D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 8.4853D-01 2.5881D-01 Trust test= 1.15D+00 RLast= 8.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00626 0.01496 0.01960 0.02076 Eigenvalues --- 0.02101 0.02107 0.02122 0.02127 0.02131 Eigenvalues --- 0.02132 0.02134 0.04127 0.04162 0.04431 Eigenvalues --- 0.06044 0.10616 0.13560 0.14377 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.16275 0.21917 0.21999 0.22000 0.22218 Eigenvalues --- 0.23395 0.24997 0.29173 0.31456 0.32673 Eigenvalues --- 0.33625 0.33702 0.35086 0.35089 0.35186 Eigenvalues --- 0.35187 0.35206 0.37380 0.41191 0.41771 Eigenvalues --- 0.41806 0.45550 0.45793 0.46137 0.46248 Eigenvalues --- 0.84460 RFO step: Lambda=-5.66699465D-05 EMin= 5.39605266D-03 Quartic linear search produced a step of 0.13180. Iteration 1 RMS(Cart)= 0.01656251 RMS(Int)= 0.00007375 Iteration 2 RMS(Cart)= 0.00011687 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86023 -0.00015 0.00021 -0.00059 -0.00038 2.85985 R2 2.81524 -0.00124 -0.00236 -0.00349 -0.00585 2.80939 R3 2.07863 0.00030 0.00030 0.00081 0.00111 2.07975 R4 2.07682 0.00041 0.00027 0.00117 0.00143 2.07825 R5 2.64980 -0.00002 -0.00017 0.00009 -0.00008 2.64972 R6 2.65137 -0.00017 -0.00023 -0.00027 -0.00049 2.65088 R7 2.63751 0.00003 0.00004 0.00003 0.00007 2.63759 R8 2.05429 -0.00004 -0.00006 -0.00010 -0.00015 2.05414 R9 2.63950 0.00005 -0.00005 0.00016 0.00011 2.63961 R10 2.05238 0.00002 -0.00002 0.00006 0.00005 2.05243 R11 2.63947 -0.00001 -0.00008 0.00002 -0.00007 2.63941 R12 2.05267 -0.00000 0.00002 -0.00002 -0.00000 2.05266 R13 2.63786 0.00004 0.00009 0.00003 0.00013 2.63799 R14 2.05232 0.00004 -0.00002 0.00011 0.00009 2.05241 R15 2.05468 -0.00008 -0.00006 -0.00021 -0.00027 2.05441 R16 2.42120 0.00289 0.00250 0.00277 0.00527 2.42646 R17 2.05317 0.00051 -0.00059 0.00174 0.00115 2.05432 R18 1.92017 0.00137 -0.00103 0.00388 0.00284 1.92301 R19 1.92544 0.00168 -0.00175 0.00533 0.00358 1.92902 A1 2.02389 -0.00013 0.00186 -0.00058 0.00127 2.02516 A2 1.95862 -0.00015 -0.00008 -0.00160 -0.00169 1.95694 A3 1.95500 0.00002 -0.00008 0.00004 -0.00006 1.95494 A4 1.83992 0.00036 -0.00027 0.00373 0.00346 1.84338 A5 1.84207 0.00023 -0.00063 0.00308 0.00245 1.84452 A6 1.82900 -0.00031 -0.00110 -0.00472 -0.00582 1.82318 A7 2.10152 -0.00018 -0.00027 -0.00067 -0.00095 2.10057 A8 2.10195 -0.00003 -0.00016 -0.00007 -0.00024 2.10171 A9 2.07969 0.00021 0.00045 0.00075 0.00119 2.08089 A10 2.10122 -0.00012 -0.00028 -0.00046 -0.00074 2.10048 A11 2.08997 0.00005 0.00008 0.00021 0.00029 2.09025 A12 2.09197 0.00007 0.00020 0.00025 0.00045 2.09242 A13 2.09638 -0.00004 0.00003 -0.00014 -0.00011 2.09627 A14 2.08896 0.00004 0.00001 0.00017 0.00019 2.08915 A15 2.09784 -0.00000 -0.00005 -0.00003 -0.00008 2.09776 A16 2.09197 0.00006 0.00005 0.00034 0.00039 2.09237 A17 2.09577 -0.00003 -0.00005 -0.00020 -0.00024 2.09552 A18 2.09545 -0.00002 -0.00000 -0.00015 -0.00015 2.09529 A19 2.09590 -0.00002 0.00003 -0.00011 -0.00007 2.09583 A20 2.09824 0.00000 0.00001 0.00002 0.00003 2.09827 A21 2.08902 0.00001 -0.00004 0.00009 0.00005 2.08907 A22 2.10120 -0.00010 -0.00029 -0.00038 -0.00067 2.10053 A23 2.09066 0.00005 0.00010 0.00027 0.00037 2.09104 A24 2.09125 0.00004 0.00018 0.00013 0.00030 2.09156 A25 2.16247 -0.00008 -0.00076 -0.00019 -0.00095 2.16152 A26 2.07407 0.00054 0.00513 0.00127 0.00640 2.08046 A27 2.04664 -0.00046 -0.00437 -0.00107 -0.00544 2.04120 A28 2.13350 -0.00065 -0.00021 -0.00403 -0.00424 2.12926 A29 2.10665 0.00027 0.00046 0.00170 0.00216 2.10881 A30 2.04303 0.00038 -0.00025 0.00234 0.00209 2.04512 D1 1.64810 -0.00011 -0.00238 -0.01626 -0.01864 1.62946 D2 -1.48632 -0.00013 -0.00341 -0.01709 -0.02050 -1.50682 D3 -2.51937 0.00015 -0.00138 -0.01295 -0.01434 -2.53371 D4 0.62939 0.00013 -0.00241 -0.01379 -0.01620 0.61319 D5 -0.46757 -0.00033 -0.00288 -0.02000 -0.02288 -0.49045 D6 2.68119 -0.00036 -0.00391 -0.02083 -0.02474 2.65645 D7 0.02114 -0.00011 0.00040 -0.01117 -0.01077 0.01037 D8 -3.12204 -0.00006 0.00041 -0.00846 -0.00805 -3.13009 D9 -2.15691 -0.00010 -0.00053 -0.01162 -0.01216 -2.16907 D10 0.98310 -0.00006 -0.00053 -0.00891 -0.00944 0.97366 D11 2.19615 0.00001 0.00105 -0.00910 -0.00805 2.18810 D12 -0.94703 0.00005 0.00105 -0.00639 -0.00533 -0.95236 D13 -3.13812 -0.00004 -0.00089 -0.00173 -0.00262 -3.14074 D14 0.01159 -0.00004 -0.00078 -0.00179 -0.00257 0.00902 D15 -0.00360 -0.00002 0.00012 -0.00091 -0.00079 -0.00439 D16 -3.13708 -0.00002 0.00023 -0.00097 -0.00074 -3.13781 D17 3.13613 0.00004 0.00081 0.00205 0.00286 3.13900 D18 -0.01820 0.00006 0.00034 0.00346 0.00380 -0.01440 D19 0.00162 0.00002 -0.00020 0.00123 0.00103 0.00265 D20 3.13048 0.00005 -0.00068 0.00264 0.00196 3.13244 D21 0.00273 0.00001 -0.00003 0.00036 0.00033 0.00306 D22 -3.13501 0.00001 0.00004 0.00043 0.00046 -3.13454 D23 3.13620 0.00001 -0.00014 0.00042 0.00027 3.13647 D24 -0.00154 0.00001 -0.00007 0.00049 0.00041 -0.00113 D25 0.00016 -0.00000 0.00002 -0.00012 -0.00010 0.00007 D26 -3.13851 -0.00000 0.00006 -0.00017 -0.00011 -3.13862 D27 3.13788 -0.00000 -0.00005 -0.00018 -0.00023 3.13765 D28 -0.00080 -0.00000 -0.00001 -0.00023 -0.00024 -0.00104 D29 -0.00214 0.00001 -0.00010 0.00044 0.00033 -0.00181 D30 -3.13639 -0.00002 0.00014 -0.00109 -0.00095 -3.13734 D31 3.13654 0.00001 -0.00014 0.00049 0.00034 3.13688 D32 0.00229 -0.00002 0.00010 -0.00104 -0.00094 0.00134 D33 0.00124 -0.00002 0.00019 -0.00100 -0.00081 0.00043 D34 -3.12761 -0.00004 0.00067 -0.00241 -0.00174 -3.12935 D35 3.13553 0.00001 -0.00005 0.00052 0.00047 3.13600 D36 0.00668 -0.00001 0.00043 -0.00089 -0.00046 0.00622 D37 3.13818 0.00013 0.00109 0.00375 0.00484 -3.14017 D38 0.00059 -0.00002 0.00124 -0.00027 0.00096 0.00156 D39 -0.00185 0.00008 0.00108 0.00108 0.00216 0.00032 D40 -3.13943 -0.00006 0.00123 -0.00295 -0.00171 -3.14114 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.062730 0.001800 NO RMS Displacement 0.016579 0.001200 NO Predicted change in Energy=-3.556130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020521 0.010540 -0.001677 2 6 0 -0.014664 -0.005405 1.511595 3 6 0 1.197859 -0.033179 2.215229 4 6 0 1.203117 -0.048905 3.610880 5 6 0 -0.002502 -0.040729 4.316237 6 6 0 -1.214497 -0.016855 3.622474 7 6 0 -1.221508 0.000999 2.226641 8 1 0 -2.166963 0.031102 1.690825 9 1 0 -2.155081 -0.006406 4.165411 10 1 0 0.002432 -0.050184 5.402408 11 1 0 2.148521 -0.063749 4.145300 12 1 0 2.138226 -0.034782 1.669989 13 6 0 -0.123797 -1.314536 -0.667768 14 7 0 -0.216098 -2.427892 -0.034798 15 1 0 -0.284216 -3.319876 -0.519837 16 1 0 -0.223996 -2.450318 0.985718 17 1 0 -0.121647 -1.363863 -1.753744 18 1 0 -0.849085 0.611119 -0.406653 19 1 0 0.885252 0.479949 -0.412415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513368 0.000000 3 C 2.530026 1.402171 0.000000 4 C 3.814629 2.427320 1.395750 0.000000 5 C 4.318256 2.804891 2.419744 1.396822 0.000000 6 C 3.815861 2.428073 2.792859 2.417854 1.396713 7 C 2.531376 1.402785 2.419635 2.792385 2.419530 8 H 2.733533 2.160057 3.406047 3.879492 3.403357 9 H 4.682014 3.409417 3.878934 3.403939 2.158129 10 H 5.404475 3.891108 3.404033 2.156668 1.086223 11 H 4.680564 3.408692 2.151713 1.086100 2.157928 12 H 2.730698 2.158909 1.087005 2.154458 3.403731 13 C 1.486664 2.544672 3.420573 4.655035 5.145639 14 N 2.446487 2.881033 3.577226 4.578725 4.967462 15 H 3.380783 3.896806 4.525429 5.474874 5.849768 16 H 2.659356 2.509575 3.062014 3.833394 4.116739 17 H 2.229113 3.538261 4.389141 5.680080 6.213658 18 H 1.100554 2.180834 3.388121 4.559357 4.842241 19 H 1.099761 2.178814 2.695466 4.070335 4.839356 6 7 8 9 10 6 C 0.000000 7 C 1.395964 0.000000 8 H 2.154242 1.087148 0.000000 9 H 1.086088 2.151846 2.474899 0.000000 10 H 2.156430 3.403842 4.299853 2.487356 0.000000 11 H 3.403739 3.878472 4.965567 4.304031 2.487208 12 H 3.879854 3.405724 4.305744 4.965926 4.300326 13 C 4.613001 3.363512 3.398269 5.403419 6.201738 14 N 4.492832 3.467632 3.581941 5.221590 5.938388 15 H 5.379044 4.410201 4.434052 6.035791 6.770970 16 H 3.722273 2.922992 3.229511 4.451095 5.031805 17 H 5.649112 4.349254 4.241968 6.404212 7.276788 18 H 4.094110 2.728586 2.544137 4.794865 5.908264 19 H 4.575597 3.410638 3.733778 5.516942 5.905300 11 12 13 14 15 11 H 0.000000 12 H 2.475502 0.000000 13 C 5.467497 3.495658 0.000000 14 N 5.352926 3.765118 1.284029 0.000000 15 H 6.187413 4.631998 2.017178 1.017614 0.000000 16 H 4.616005 3.447192 2.008496 1.020794 1.739671 17 H 6.453114 4.312242 1.087098 2.023821 2.318392 18 H 5.491937 3.695086 2.074216 3.126425 3.972985 19 H 4.760695 2.484210 2.074503 3.132268 3.977168 16 17 18 19 16 H 0.000000 17 H 2.948816 0.000000 18 H 3.420794 2.498874 0.000000 19 H 3.430987 2.492519 1.739300 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523478 0.181070 -1.036079 2 6 0 0.096848 0.089477 -0.539471 3 6 0 -0.603840 1.249339 -0.179135 4 6 0 -1.919249 1.164647 0.279824 5 6 0 -2.545402 -0.079406 0.386490 6 6 0 -1.852815 -1.239660 0.033021 7 6 0 -0.537856 -1.156543 -0.428164 8 1 0 -0.006364 -2.061121 -0.713024 9 1 0 -2.335669 -2.209457 0.110058 10 1 0 -3.570051 -0.144271 0.741126 11 1 0 -2.454333 2.070403 0.549835 12 1 0 -0.121649 2.219727 -0.265272 13 6 0 2.584197 0.021738 -0.006682 14 7 0 2.347406 -0.193475 1.236839 15 1 0 3.096062 -0.297003 1.918260 16 1 0 1.389510 -0.267904 1.581678 17 1 0 3.627341 0.089254 -0.305136 18 1 0 1.743184 -0.572919 -1.807085 19 1 0 1.727956 1.143635 -1.527130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4276944 1.0796630 1.0057487 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.0441251116 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.523478 0.181070 -1.036079 2 C 2 1.9255 1.100 0.096848 0.089477 -0.539471 3 C 3 1.9255 1.100 -0.603840 1.249339 -0.179135 4 C 4 1.9255 1.100 -1.919249 1.164647 0.279824 5 C 5 1.9255 1.100 -2.545402 -0.079406 0.386490 6 C 6 1.9255 1.100 -1.852815 -1.239660 0.033021 7 C 7 1.9255 1.100 -0.537856 -1.156543 -0.428164 8 H 8 1.4430 1.100 -0.006364 -2.061121 -0.713024 9 H 9 1.4430 1.100 -2.335669 -2.209457 0.110058 10 H 10 1.4430 1.100 -3.570051 -0.144271 0.741126 11 H 11 1.4430 1.100 -2.454333 2.070403 0.549835 12 H 12 1.4430 1.100 -0.121649 2.219727 -0.265272 13 C 13 1.9255 1.100 2.584197 0.021738 -0.006682 14 N 14 1.8300 1.100 2.347406 -0.193475 1.236839 15 H 15 1.4430 1.100 3.096062 -0.297003 1.918260 16 H 16 1.4430 1.100 1.389510 -0.267904 1.581678 17 H 17 1.4430 1.100 3.627341 0.089254 -0.305136 18 H 18 1.4430 1.100 1.743184 -0.572919 -1.807085 19 H 19 1.4430 1.100 1.727956 1.143635 -1.527130 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999748 0.022380 -0.000265 0.001855 Ang= 2.57 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7013523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1511 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1509 175. Error on total polarization charges = 0.00596 SCF Done: E(RB3LYP) = -365.462170660 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000205564 -0.000274360 -0.000192462 2 6 -0.000133707 0.000015619 0.000074773 3 6 -0.000033175 -0.000084569 0.000031805 4 6 0.000029231 -0.000047034 0.000055904 5 6 0.000026525 -0.000004414 -0.000002745 6 6 0.000003113 -0.000007585 -0.000047731 7 6 0.000102505 0.000185134 -0.000045408 8 1 0.000020633 -0.000052302 0.000004168 9 1 0.000009151 0.000006220 0.000021110 10 1 0.000013675 0.000001445 0.000006568 11 1 -0.000000167 -0.000014890 0.000013064 12 1 -0.000003931 0.000015365 -0.000025087 13 6 0.000132886 -0.000385136 0.000253125 14 7 -0.000054600 0.000076664 0.000098260 15 1 0.000071554 0.000143706 -0.000083564 16 1 0.000061503 0.000146168 -0.000026307 17 1 -0.000109912 0.000010309 -0.000115008 18 1 0.000123419 0.000051223 0.000001531 19 1 -0.000053139 0.000218437 -0.000021996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385136 RMS 0.000106818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375394 RMS 0.000092026 Search for a local minimum. Step number 4 out of a maximum of 99 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= -4.82D-05 DEPred=-3.56D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 8.4853D-01 1.6997D-01 Trust test= 1.36D+00 RLast= 5.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00386 0.00566 0.01516 0.01950 0.02095 Eigenvalues --- 0.02101 0.02112 0.02123 0.02128 0.02130 Eigenvalues --- 0.02134 0.02138 0.04105 0.04159 0.04410 Eigenvalues --- 0.05984 0.10581 0.13532 0.15164 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16093 Eigenvalues --- 0.16144 0.21827 0.22000 0.22003 0.22616 Eigenvalues --- 0.23597 0.25043 0.29664 0.31514 0.32583 Eigenvalues --- 0.33674 0.33703 0.35086 0.35089 0.35186 Eigenvalues --- 0.35187 0.35206 0.37451 0.41482 0.41724 Eigenvalues --- 0.42007 0.45537 0.45805 0.46154 0.46247 Eigenvalues --- 0.91274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.88505231D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35305 -1.35305 Iteration 1 RMS(Cart)= 0.02476900 RMS(Int)= 0.00015366 Iteration 2 RMS(Cart)= 0.00026471 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85985 0.00010 -0.00051 0.00087 0.00036 2.86021 R2 2.80939 -0.00007 -0.00792 0.00509 -0.00283 2.80655 R3 2.07975 -0.00007 0.00151 -0.00134 0.00017 2.07991 R4 2.07825 0.00006 0.00194 -0.00117 0.00076 2.07901 R5 2.64972 0.00005 -0.00011 0.00018 0.00007 2.64979 R6 2.65088 -0.00013 -0.00067 0.00007 -0.00060 2.65028 R7 2.63759 0.00006 0.00010 0.00012 0.00021 2.63780 R8 2.05414 0.00001 -0.00021 0.00017 -0.00004 2.05410 R9 2.63961 -0.00003 0.00015 -0.00020 -0.00006 2.63955 R10 2.05243 0.00000 0.00007 -0.00004 0.00003 2.05246 R11 2.63941 0.00001 -0.00009 0.00008 -0.00001 2.63939 R12 2.05266 0.00001 -0.00001 0.00004 0.00003 2.05269 R13 2.63799 -0.00001 0.00017 -0.00014 0.00003 2.63802 R14 2.05241 0.00001 0.00012 -0.00008 0.00004 2.05245 R15 2.05441 -0.00002 -0.00037 0.00019 -0.00017 2.05424 R16 2.42646 -0.00035 0.00713 -0.00509 0.00204 2.42850 R17 2.05432 0.00012 0.00155 -0.00096 0.00059 2.05491 R18 1.92301 -0.00009 0.00385 -0.00369 0.00016 1.92317 R19 1.92902 -0.00003 0.00484 -0.00444 0.00040 1.92942 A1 2.02516 -0.00038 0.00172 -0.00272 -0.00100 2.02416 A2 1.95694 0.00004 -0.00228 0.00185 -0.00044 1.95649 A3 1.95494 0.00011 -0.00008 0.00044 0.00036 1.95530 A4 1.84338 0.00025 0.00469 -0.00148 0.00321 1.84660 A5 1.84452 0.00015 0.00331 -0.00172 0.00159 1.84611 A6 1.82318 -0.00014 -0.00788 0.00406 -0.00383 1.81935 A7 2.10057 0.00009 -0.00128 0.00136 0.00008 2.10065 A8 2.10171 -0.00006 -0.00032 -0.00009 -0.00042 2.10129 A9 2.08089 -0.00003 0.00162 -0.00129 0.00032 2.08121 A10 2.10048 0.00003 -0.00100 0.00089 -0.00011 2.10037 A11 2.09025 -0.00003 0.00039 -0.00050 -0.00011 2.09015 A12 2.09242 0.00000 0.00061 -0.00038 0.00023 2.09265 A13 2.09627 -0.00004 -0.00015 -0.00005 -0.00020 2.09606 A14 2.08915 0.00004 0.00026 0.00008 0.00034 2.08949 A15 2.09776 -0.00000 -0.00011 -0.00002 -0.00013 2.09763 A16 2.09237 -0.00001 0.00053 -0.00044 0.00009 2.09245 A17 2.09552 0.00000 -0.00033 0.00025 -0.00008 2.09544 A18 2.09529 0.00001 -0.00020 0.00020 -0.00001 2.09529 A19 2.09583 0.00002 -0.00010 0.00019 0.00009 2.09592 A20 2.09827 -0.00003 0.00004 -0.00019 -0.00015 2.09812 A21 2.08907 0.00000 0.00007 -0.00000 0.00007 2.08914 A22 2.10053 0.00003 -0.00090 0.00072 -0.00018 2.10035 A23 2.09104 -0.00003 0.00051 -0.00050 0.00000 2.09104 A24 2.09156 -0.00000 0.00041 -0.00021 0.00020 2.09176 A25 2.16152 -0.00025 -0.00129 -0.00073 -0.00202 2.15950 A26 2.08046 0.00011 0.00866 -0.00453 0.00412 2.08459 A27 2.04120 0.00014 -0.00737 0.00527 -0.00210 2.03910 A28 2.12926 -0.00010 -0.00574 0.00363 -0.00212 2.12714 A29 2.10881 -0.00010 0.00292 -0.00287 0.00004 2.10885 A30 2.04512 0.00020 0.00283 -0.00076 0.00207 2.04719 D1 1.62946 -0.00016 -0.02522 -0.00492 -0.03013 1.59933 D2 -1.50682 -0.00011 -0.02774 0.00095 -0.02679 -1.53361 D3 -2.53371 -0.00008 -0.01940 -0.00751 -0.02691 -2.56062 D4 0.61319 -0.00003 -0.02192 -0.00164 -0.02357 0.58962 D5 -0.49045 -0.00016 -0.03096 -0.00085 -0.03181 -0.52225 D6 2.65645 -0.00011 -0.03348 0.00501 -0.02846 2.62799 D7 0.01037 -0.00006 -0.01457 -0.00243 -0.01700 -0.00663 D8 -3.13009 -0.00006 -0.01089 -0.00519 -0.01608 3.13702 D9 -2.16907 -0.00006 -0.01645 -0.00182 -0.01828 -2.18735 D10 0.97366 -0.00005 -0.01277 -0.00459 -0.01736 0.95630 D11 2.18810 -0.00006 -0.01089 -0.00506 -0.01596 2.17215 D12 -0.95236 -0.00006 -0.00721 -0.00782 -0.01503 -0.96739 D13 -3.14074 0.00008 -0.00355 0.00815 0.00460 -3.13614 D14 0.00902 0.00004 -0.00348 0.00568 0.00220 0.01122 D15 -0.00439 0.00003 -0.00107 0.00236 0.00129 -0.00310 D16 -3.13781 -0.00001 -0.00100 -0.00011 -0.00111 -3.13893 D17 3.13900 -0.00006 0.00387 -0.00717 -0.00329 3.13571 D18 -0.01440 -0.00002 0.00514 -0.00598 -0.00084 -0.01524 D19 0.00265 -0.00001 0.00139 -0.00138 0.00002 0.00267 D20 3.13244 0.00003 0.00265 -0.00019 0.00247 3.13490 D21 0.00306 -0.00003 0.00044 -0.00202 -0.00158 0.00148 D22 -3.13454 -0.00004 0.00063 -0.00246 -0.00183 -3.13637 D23 3.13647 0.00001 0.00037 0.00045 0.00082 3.13729 D24 -0.00113 0.00001 0.00056 0.00002 0.00057 -0.00056 D25 0.00007 0.00001 -0.00013 0.00068 0.00055 0.00062 D26 -3.13862 0.00000 -0.00014 0.00017 0.00003 -3.13859 D27 3.13765 0.00001 -0.00032 0.00112 0.00080 3.13845 D28 -0.00104 0.00001 -0.00033 0.00061 0.00028 -0.00076 D29 -0.00181 0.00001 0.00045 0.00030 0.00076 -0.00105 D30 -3.13734 -0.00001 -0.00129 0.00042 -0.00087 -3.13821 D31 3.13688 0.00002 0.00047 0.00081 0.00128 3.13816 D32 0.00134 -0.00000 -0.00127 0.00092 -0.00035 0.00099 D33 0.00043 -0.00001 -0.00109 0.00005 -0.00104 -0.00060 D34 -3.12935 -0.00005 -0.00235 -0.00113 -0.00349 -3.13284 D35 3.13600 0.00001 0.00064 -0.00006 0.00058 3.13658 D36 0.00622 -0.00003 -0.00062 -0.00125 -0.00187 0.00435 D37 -3.14017 0.00005 0.00654 -0.00318 0.00335 -3.13682 D38 0.00156 -0.00004 0.00130 -0.00178 -0.00048 0.00108 D39 0.00032 0.00005 0.00293 -0.00048 0.00245 0.00277 D40 -3.14114 -0.00004 -0.00231 0.00093 -0.00138 3.14066 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.102231 0.001800 NO RMS Displacement 0.024795 0.001200 NO Predicted change in Energy=-1.451986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034734 0.012724 -0.003295 2 6 0 -0.024529 -0.001939 1.510157 3 6 0 1.189447 -0.050290 2.210240 4 6 0 1.198256 -0.070360 3.605931 5 6 0 -0.005240 -0.044100 4.314403 6 6 0 -1.218490 0.001558 3.623948 7 6 0 -1.229024 0.022205 2.228159 8 1 0 -2.175245 0.065998 1.694828 9 1 0 -2.157306 0.025313 4.169563 10 1 0 0.002373 -0.056917 5.400540 11 1 0 2.144562 -0.102930 4.137990 12 1 0 2.127994 -0.066778 1.662163 13 6 0 -0.123038 -1.313406 -0.666088 14 7 0 -0.181341 -2.427504 -0.028210 15 1 0 -0.237211 -3.321300 -0.511652 16 1 0 -0.169897 -2.447214 0.992541 17 1 0 -0.138806 -1.368155 -1.752007 18 1 0 -0.870245 0.605303 -0.406016 19 1 0 0.863307 0.494824 -0.417379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513557 0.000000 3 C 2.530281 1.402209 0.000000 4 C 3.814928 2.427375 1.395863 0.000000 5 C 4.318173 2.804629 2.419674 1.396792 0.000000 6 C 3.815532 2.427687 2.792743 2.417882 1.396706 7 C 2.530969 1.402469 2.419624 2.792582 2.419599 8 H 2.732809 2.159699 3.405924 3.879615 3.403412 9 H 4.681688 3.409094 3.878842 3.403914 2.158050 10 H 5.404411 3.890864 3.403998 2.156604 1.086239 11 H 4.681127 3.408909 2.152031 1.086114 2.157831 12 H 2.730835 2.158857 1.086982 2.154683 3.403760 13 C 1.485165 2.542772 3.404605 4.641242 5.141041 14 N 2.444756 2.876548 3.541308 4.546031 4.956805 15 H 3.378630 3.892442 4.488157 5.439086 5.838207 16 H 2.657302 2.503683 3.012615 3.788283 4.103272 17 H 2.230617 3.538547 4.381828 5.672698 6.210660 18 H 1.100642 2.180756 3.393659 4.564092 4.842759 19 H 1.100166 2.179546 2.703312 4.076597 4.840927 6 7 8 9 10 6 C 0.000000 7 C 1.395981 0.000000 8 H 2.154306 1.087057 0.000000 9 H 1.086111 2.151922 2.475134 0.000000 10 H 2.156434 3.403910 4.299934 2.487223 0.000000 11 H 3.403715 3.878686 4.965714 4.303895 2.486991 12 H 3.879719 3.405560 4.305410 4.965816 4.300445 13 C 4.618825 3.373978 3.418805 5.414234 6.196650 14 N 4.507136 3.491406 3.627956 5.248051 5.926615 15 H 5.395135 4.435007 4.483115 6.066330 6.757782 16 H 3.744373 2.957454 3.291027 4.489616 5.017336 17 H 5.651788 4.354698 4.252593 6.409452 7.273115 18 H 4.089791 2.721691 2.531288 4.788406 5.908984 19 H 4.572691 3.405890 3.725333 5.512220 5.907098 11 12 13 14 15 11 H 0.000000 12 H 2.476147 0.000000 13 C 5.448526 3.470155 0.000000 14 N 5.307607 3.709908 1.285108 0.000000 15 H 6.135953 4.572918 2.017058 1.017697 0.000000 16 H 4.554805 3.375674 2.009668 1.021005 1.741021 17 H 6.442564 4.299827 1.087412 2.023735 2.315801 18 H 5.498968 3.703848 2.075427 3.132929 3.978706 19 H 4.769729 2.497863 2.074712 3.127738 3.972761 16 17 18 19 16 H 0.000000 17 H 2.949216 0.000000 18 H 3.429914 2.498245 0.000000 19 H 3.422130 2.501231 1.737106 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526197 0.084671 -1.047426 2 6 0 0.098107 0.041743 -0.547857 3 6 0 -0.585172 1.229899 -0.251879 4 6 0 -1.900023 1.189640 0.215006 5 6 0 -2.543171 -0.037578 0.391988 6 6 0 -1.868160 -1.225374 0.101663 7 6 0 -0.553351 -1.186830 -0.365837 8 1 0 -0.034419 -2.113295 -0.598357 9 1 0 -2.364245 -2.182414 0.234366 10 1 0 -3.567319 -0.068120 0.752684 11 1 0 -2.421359 2.116353 0.436493 12 1 0 -0.089084 2.186832 -0.392258 13 6 0 2.582247 0.005804 -0.006152 14 7 0 2.338180 -0.086400 1.252193 15 1 0 3.084599 -0.134626 1.942295 16 1 0 1.378020 -0.110898 1.598524 17 1 0 3.628141 0.027486 -0.302970 18 1 0 1.741885 -0.730009 -1.755371 19 1 0 1.736474 1.001632 -1.617804 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4230682 1.0808815 1.0088804 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.1590425481 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.526197 0.084671 -1.047426 2 C 2 1.9255 1.100 0.098107 0.041743 -0.547857 3 C 3 1.9255 1.100 -0.585172 1.229899 -0.251879 4 C 4 1.9255 1.100 -1.900023 1.189640 0.215006 5 C 5 1.9255 1.100 -2.543171 -0.037578 0.391988 6 C 6 1.9255 1.100 -1.868160 -1.225374 0.101663 7 C 7 1.9255 1.100 -0.553351 -1.186830 -0.365837 8 H 8 1.4430 1.100 -0.034419 -2.113295 -0.598357 9 H 9 1.4430 1.100 -2.364245 -2.182414 0.234366 10 H 10 1.4430 1.100 -3.567319 -0.068120 0.752684 11 H 11 1.4430 1.100 -2.421359 2.116353 0.436493 12 H 12 1.4430 1.100 -0.089084 2.186832 -0.392258 13 C 13 1.9255 1.100 2.582247 0.005804 -0.006152 14 N 14 1.8300 1.100 2.338180 -0.086400 1.252193 15 H 15 1.4430 1.100 3.084599 -0.134626 1.942295 16 H 16 1.4430 1.100 1.378020 -0.110898 1.598524 17 H 17 1.4430 1.100 3.628141 0.027486 -0.302970 18 H 18 1.4430 1.100 1.741885 -0.730009 -1.755371 19 H 19 1.4430 1.100 1.736474 1.001632 -1.617804 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999390 0.034803 0.000343 0.002724 Ang= 4.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7161075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1541 1044. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 325. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 1528 231. Error on total polarization charges = 0.00611 SCF Done: E(RB3LYP) = -365.462191199 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000307434 0.000989498 -0.000087031 2 6 0.000035284 -0.000047407 -0.000110629 3 6 -0.000009506 -0.000189638 0.000157566 4 6 0.000028115 0.000005117 0.000043187 5 6 0.000051839 0.000008058 0.000037463 6 6 -0.000058358 -0.000008052 -0.000121023 7 6 0.000035560 0.000052731 0.000128659 8 1 -0.000023621 0.000017246 -0.000042162 9 1 0.000017473 0.000024577 0.000005968 10 1 0.000010335 0.000005043 -0.000004484 11 1 0.000004457 0.000016144 -0.000021937 12 1 0.000021780 0.000095234 -0.000011098 13 6 -0.000131368 -0.001924860 0.000721435 14 7 0.000187903 0.001021814 -0.000704091 15 1 -0.000061249 0.000091663 0.000227827 16 1 -0.000096134 0.000090182 -0.000346958 17 1 0.000043720 0.000199649 0.000021058 18 1 0.000202555 -0.000327012 0.000113298 19 1 0.000048650 -0.000119988 -0.000007048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924860 RMS 0.000361700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473759 RMS 0.000185078 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.05D-05 DEPred=-1.45D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 8.4853D-01 2.4302D-01 Trust test= 1.41D+00 RLast= 8.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00457 0.00577 0.01513 0.01946 0.02092 Eigenvalues --- 0.02104 0.02117 0.02127 0.02130 0.02131 Eigenvalues --- 0.02135 0.02155 0.04113 0.04209 0.04404 Eigenvalues --- 0.06195 0.10669 0.13603 0.14831 0.15942 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16606 0.21925 0.21986 0.22016 0.22173 Eigenvalues --- 0.23488 0.25020 0.29577 0.31487 0.32574 Eigenvalues --- 0.33650 0.33959 0.35087 0.35095 0.35186 Eigenvalues --- 0.35188 0.35206 0.37518 0.41722 0.41734 Eigenvalues --- 0.44951 0.45565 0.45979 0.46204 0.46446 Eigenvalues --- 0.89552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.83302418D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78430 0.38804 -0.17234 Iteration 1 RMS(Cart)= 0.00276519 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86021 0.00008 -0.00014 0.00020 0.00006 2.86027 R2 2.80655 0.00049 -0.00040 0.00181 0.00141 2.80797 R3 2.07991 -0.00037 0.00016 -0.00074 -0.00059 2.07933 R4 2.07901 -0.00001 0.00008 -0.00016 -0.00008 2.07893 R5 2.64979 0.00011 -0.00003 0.00016 0.00013 2.64992 R6 2.65028 0.00001 0.00004 0.00001 0.00006 2.65034 R7 2.63780 -0.00001 -0.00003 0.00002 -0.00001 2.63779 R8 2.05410 0.00002 -0.00002 0.00006 0.00004 2.05414 R9 2.63955 -0.00003 0.00003 -0.00005 -0.00002 2.63953 R10 2.05246 -0.00001 0.00000 -0.00001 -0.00001 2.05245 R11 2.63939 0.00008 -0.00001 0.00010 0.00010 2.63949 R12 2.05269 -0.00000 -0.00001 0.00000 -0.00000 2.05269 R13 2.63802 -0.00004 0.00001 -0.00007 -0.00006 2.63796 R14 2.05245 -0.00001 0.00001 -0.00001 -0.00001 2.05244 R15 2.05424 0.00004 -0.00001 0.00009 0.00008 2.05432 R16 2.42850 -0.00147 0.00047 -0.00211 -0.00165 2.42686 R17 2.05491 -0.00003 0.00007 0.00010 0.00017 2.05508 R18 1.92317 -0.00019 0.00046 -0.00022 0.00023 1.92340 R19 1.92942 -0.00036 0.00053 -0.00048 0.00005 1.92947 A1 2.02416 -0.00009 0.00044 -0.00103 -0.00060 2.02356 A2 1.95649 0.00010 -0.00020 0.00064 0.00044 1.95693 A3 1.95530 0.00002 -0.00009 0.00007 -0.00002 1.95528 A4 1.84660 -0.00006 -0.00010 -0.00028 -0.00038 1.84622 A5 1.84611 -0.00003 0.00008 -0.00037 -0.00029 1.84582 A6 1.81935 0.00006 -0.00018 0.00113 0.00095 1.82030 A7 2.10065 0.00008 -0.00018 0.00039 0.00022 2.10087 A8 2.10129 -0.00000 0.00005 -0.00001 0.00004 2.10133 A9 2.08121 -0.00008 0.00014 -0.00040 -0.00026 2.08095 A10 2.10037 0.00006 -0.00010 0.00031 0.00021 2.10058 A11 2.09015 -0.00003 0.00007 -0.00018 -0.00011 2.09004 A12 2.09265 -0.00003 0.00003 -0.00014 -0.00011 2.09254 A13 2.09606 -0.00003 0.00002 -0.00008 -0.00006 2.09601 A14 2.08949 -0.00001 -0.00004 -0.00001 -0.00005 2.08944 A15 2.09763 0.00003 0.00001 0.00009 0.00010 2.09773 A16 2.09245 -0.00001 0.00005 -0.00011 -0.00006 2.09239 A17 2.09544 -0.00001 -0.00002 0.00003 0.00000 2.09544 A18 2.09529 0.00002 -0.00002 0.00008 0.00006 2.09535 A19 2.09592 0.00003 -0.00003 0.00009 0.00005 2.09597 A20 2.09812 -0.00003 0.00004 -0.00012 -0.00008 2.09804 A21 2.08914 0.00000 -0.00001 0.00003 0.00003 2.08917 A22 2.10035 0.00002 -0.00008 0.00019 0.00011 2.10046 A23 2.09104 -0.00003 0.00006 -0.00018 -0.00012 2.09092 A24 2.09176 0.00001 0.00001 0.00000 0.00001 2.09177 A25 2.15950 0.00006 0.00027 0.00014 0.00041 2.15991 A26 2.08459 -0.00024 0.00021 -0.00207 -0.00186 2.08273 A27 2.03910 0.00019 -0.00049 0.00194 0.00145 2.04055 A28 2.12714 0.00024 -0.00027 0.00100 0.00073 2.12787 A29 2.10885 -0.00020 0.00036 -0.00109 -0.00073 2.10812 A30 2.04719 -0.00004 -0.00009 0.00010 0.00001 2.04720 D1 1.59933 -0.00001 0.00329 -0.00197 0.00132 1.60065 D2 -1.53361 -0.00000 0.00225 -0.00077 0.00147 -1.53214 D3 -2.56062 -0.00008 0.00333 -0.00263 0.00070 -2.55992 D4 0.58962 -0.00007 0.00229 -0.00144 0.00086 0.59048 D5 -0.52225 0.00008 0.00292 -0.00073 0.00219 -0.52007 D6 2.62799 0.00008 0.00188 0.00046 0.00234 2.63033 D7 -0.00663 0.00006 0.00181 0.00227 0.00408 -0.00255 D8 3.13702 0.00005 0.00208 0.00172 0.00381 3.14083 D9 -2.18735 0.00004 0.00185 0.00237 0.00421 -2.18314 D10 0.95630 0.00004 0.00212 0.00182 0.00394 0.96024 D11 2.17215 0.00001 0.00205 0.00137 0.00342 2.17557 D12 -0.96739 0.00000 0.00232 0.00082 0.00315 -0.96424 D13 -3.13614 -0.00000 -0.00144 0.00146 0.00001 -3.13613 D14 0.01122 0.00006 -0.00092 0.00238 0.00146 0.01268 D15 -0.00310 -0.00000 -0.00041 0.00028 -0.00014 -0.00324 D16 -3.13893 0.00006 0.00011 0.00120 0.00131 -3.13761 D17 3.13571 -0.00001 0.00120 -0.00161 -0.00040 3.13530 D18 -0.01524 -0.00001 0.00084 -0.00104 -0.00021 -0.01545 D19 0.00267 -0.00001 0.00017 -0.00043 -0.00025 0.00241 D20 3.13490 -0.00000 -0.00019 0.00013 -0.00006 3.13484 D21 0.00148 0.00002 0.00040 0.00006 0.00045 0.00193 D22 -3.13637 0.00003 0.00047 0.00021 0.00068 -3.13569 D23 3.13729 -0.00004 -0.00013 -0.00087 -0.00100 3.13629 D24 -0.00056 -0.00003 -0.00005 -0.00072 -0.00077 -0.00133 D25 0.00062 -0.00002 -0.00014 -0.00024 -0.00037 0.00024 D26 -3.13859 -0.00000 -0.00002 -0.00009 -0.00012 -3.13871 D27 3.13845 -0.00003 -0.00021 -0.00039 -0.00060 3.13784 D28 -0.00076 -0.00001 -0.00010 -0.00025 -0.00035 -0.00111 D29 -0.00105 -0.00000 -0.00011 0.00009 -0.00002 -0.00107 D30 -3.13821 0.00001 0.00002 0.00024 0.00026 -3.13795 D31 3.13816 -0.00001 -0.00022 -0.00006 -0.00027 3.13788 D32 0.00099 0.00000 -0.00009 0.00009 0.00000 0.00100 D33 -0.00060 0.00001 0.00009 0.00025 0.00033 -0.00027 D34 -3.13284 0.00001 0.00045 -0.00031 0.00014 -3.13270 D35 3.13658 0.00000 -0.00004 0.00010 0.00006 3.13664 D36 0.00435 -0.00001 0.00032 -0.00046 -0.00014 0.00421 D37 -3.13682 -0.00005 0.00011 -0.00111 -0.00100 -3.13782 D38 0.00108 0.00007 0.00027 0.00027 0.00053 0.00161 D39 0.00277 -0.00004 -0.00016 -0.00059 -0.00074 0.00203 D40 3.14066 0.00008 0.00000 0.00079 0.00080 3.14146 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.014897 0.001800 NO RMS Displacement 0.002765 0.001200 NO Predicted change in Energy=-3.684004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033762 0.012921 -0.003497 2 6 0 -0.023684 -0.001792 1.509986 3 6 0 1.190192 -0.048695 2.210481 4 6 0 1.198883 -0.068823 3.606165 5 6 0 -0.004763 -0.044615 4.314435 6 6 0 -1.217962 -0.000502 3.623687 7 6 0 -1.228277 0.020672 2.227936 8 1 0 -2.174492 0.063390 1.694425 9 1 0 -2.156884 0.021897 4.169170 10 1 0 0.002687 -0.057586 5.400568 11 1 0 2.145212 -0.099618 4.138283 12 1 0 2.128927 -0.062640 1.662611 13 6 0 -0.122209 -1.314244 -0.665878 14 7 0 -0.184976 -2.427216 -0.028212 15 1 0 -0.241657 -3.321504 -0.510906 16 1 0 -0.177780 -2.445761 0.992628 17 1 0 -0.134210 -1.367816 -1.751993 18 1 0 -0.869160 0.604817 -0.406608 19 1 0 0.864747 0.494146 -0.417468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513588 0.000000 3 C 2.530524 1.402279 0.000000 4 C 3.815200 2.427576 1.395856 0.000000 5 C 4.318412 2.804839 2.419619 1.396781 0.000000 6 C 3.815622 2.427763 2.792612 2.417874 1.396757 7 C 2.531051 1.402498 2.419526 2.792602 2.419653 8 H 2.732802 2.159685 3.405873 3.879676 3.403504 9 H 4.681760 3.409159 3.878706 3.403876 2.158043 10 H 5.404648 3.891071 3.403955 2.156593 1.086237 11 H 4.681339 3.409050 2.151994 1.086111 2.157881 12 H 2.731089 2.158872 1.087005 2.154628 3.403693 13 C 1.485913 2.542955 3.405502 4.641843 5.140939 14 N 2.444943 2.876586 3.544036 4.548162 4.956596 15 H 3.379212 3.892558 4.490815 5.441081 5.837639 16 H 2.656713 2.502876 3.016694 3.791518 4.102418 17 H 2.230194 3.538184 4.381246 5.672246 6.210407 18 H 1.100332 2.180857 3.393694 4.564311 4.843262 19 H 1.100122 2.179528 2.703091 4.076542 4.841199 6 7 8 9 10 6 C 0.000000 7 C 1.395950 0.000000 8 H 2.154318 1.087098 0.000000 9 H 1.086107 2.151906 2.475156 0.000000 10 H 2.156513 3.403967 4.300028 2.487249 0.000000 11 H 3.403759 3.878701 4.965768 4.303923 2.487075 12 H 3.879607 3.405489 4.305381 4.965698 4.300377 13 C 4.618112 3.373358 3.417714 5.413212 6.196495 14 N 4.504705 3.488673 3.623364 5.244482 5.926383 15 H 5.392318 4.432248 4.478487 6.062139 6.757100 16 H 3.739484 2.951749 3.282562 4.482924 5.016561 17 H 5.651726 4.354850 4.253104 6.409577 7.272866 18 H 4.090398 2.722318 2.532069 4.789131 5.909500 19 H 4.573105 3.406331 3.725938 5.512760 5.907377 11 12 13 14 15 11 H 0.000000 12 H 2.476002 0.000000 13 C 5.449447 3.472173 0.000000 14 N 5.311042 3.715407 1.284237 0.000000 15 H 6.139435 4.578651 2.016775 1.017820 0.000000 16 H 4.560244 3.383644 2.008498 1.021034 1.741155 17 H 6.442006 4.299395 1.087502 2.023938 2.317054 18 H 5.498973 3.703470 2.075560 3.131216 3.977517 19 H 4.769382 2.496976 2.075105 3.128545 3.973921 16 17 18 19 16 H 0.000000 17 H 2.949036 0.000000 18 H 3.426645 2.498298 0.000000 19 H 3.423198 2.499155 1.737469 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526284 0.093698 -1.047007 2 6 0 0.098174 0.046338 -0.547799 3 6 0 -0.586680 1.231922 -0.244896 4 6 0 -1.901510 1.187537 0.221651 5 6 0 -2.543089 -0.041434 0.391960 6 6 0 -1.866585 -1.226757 0.094840 7 6 0 -0.551978 -1.183974 -0.372764 8 1 0 -0.031966 -2.108505 -0.610694 9 1 0 -2.361548 -2.185109 0.222116 10 1 0 -3.567187 -0.075243 0.752501 11 1 0 -2.424037 2.112436 0.447848 12 1 0 -0.092167 2.190320 -0.380947 13 6 0 2.582254 0.008071 -0.005118 14 7 0 2.338128 -0.097418 1.251281 15 1 0 3.084002 -0.150828 1.941772 16 1 0 1.377629 -0.129109 1.596170 17 1 0 3.627849 0.036217 -0.302774 18 1 0 1.743088 -0.715819 -1.760035 19 1 0 1.736218 1.015158 -1.610129 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4228260 1.0809305 1.0088499 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.1619259771 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.526284 0.093698 -1.047007 2 C 2 1.9255 1.100 0.098174 0.046338 -0.547799 3 C 3 1.9255 1.100 -0.586680 1.231922 -0.244896 4 C 4 1.9255 1.100 -1.901510 1.187537 0.221651 5 C 5 1.9255 1.100 -2.543089 -0.041434 0.391960 6 C 6 1.9255 1.100 -1.866585 -1.226757 0.094840 7 C 7 1.9255 1.100 -0.551978 -1.183974 -0.372764 8 H 8 1.4430 1.100 -0.031966 -2.108505 -0.610694 9 H 9 1.4430 1.100 -2.361548 -2.185109 0.222116 10 H 10 1.4430 1.100 -3.567187 -0.075243 0.752501 11 H 11 1.4430 1.100 -2.424037 2.112436 0.447848 12 H 12 1.4430 1.100 -0.092167 2.190320 -0.380947 13 C 13 1.9255 1.100 2.582254 0.008071 -0.005118 14 N 14 1.8300 1.100 2.338128 -0.097418 1.251281 15 H 15 1.4430 1.100 3.084002 -0.150828 1.941772 16 H 16 1.4430 1.100 1.377629 -0.129109 1.596170 17 H 17 1.4430 1.100 3.627849 0.036217 -0.302774 18 H 18 1.4430 1.100 1.743088 -0.715819 -1.760035 19 H 19 1.4430 1.100 1.736218 1.015158 -1.610129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003453 0.000026 -0.000235 Ang= -0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7179627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1547 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1536 165. Error on total polarization charges = 0.00611 SCF Done: E(RB3LYP) = -365.462197794 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000081689 0.000472035 -0.000024746 2 6 0.000015565 -0.000020997 -0.000046965 3 6 0.000007559 -0.000084391 0.000071593 4 6 0.000009851 0.000002448 0.000008513 5 6 0.000013609 0.000014681 0.000011878 6 6 -0.000023245 0.000001232 -0.000047213 7 6 0.000017453 0.000012316 0.000059209 8 1 -0.000009391 0.000018118 -0.000017603 9 1 0.000011892 0.000021468 0.000003011 10 1 0.000002527 0.000003486 -0.000003773 11 1 0.000001889 0.000001566 -0.000017269 12 1 0.000008568 0.000036810 -0.000009155 13 6 -0.000076300 -0.000607641 0.000135272 14 7 0.000067380 0.000153785 -0.000185034 15 1 -0.000014428 0.000180786 0.000244950 16 1 -0.000054701 0.000025650 -0.000315789 17 1 0.000015046 0.000037613 0.000074220 18 1 0.000079953 -0.000188985 0.000055190 19 1 0.000008463 -0.000079982 0.000003711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607641 RMS 0.000130233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461578 RMS 0.000079580 Search for a local minimum. Step number 6 out of a maximum of 99 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= -6.60D-06 DEPred=-3.68D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3559D-02 Trust test= 1.79D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00434 0.00579 0.01500 0.01949 0.02066 Eigenvalues --- 0.02098 0.02116 0.02127 0.02130 0.02131 Eigenvalues --- 0.02135 0.02207 0.04129 0.04223 0.04449 Eigenvalues --- 0.05912 0.10671 0.13566 0.15089 0.15922 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16520 0.21371 0.21993 0.22019 0.22348 Eigenvalues --- 0.23482 0.25018 0.29350 0.31547 0.32613 Eigenvalues --- 0.33617 0.33784 0.35087 0.35094 0.35187 Eigenvalues --- 0.35188 0.35206 0.37672 0.41730 0.41768 Eigenvalues --- 0.45519 0.45862 0.46145 0.46246 0.47799 Eigenvalues --- 0.83311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.27143909D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08388 -0.99809 -0.10641 0.02063 Iteration 1 RMS(Cart)= 0.00202285 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86027 0.00003 0.00010 -0.00009 0.00001 2.86028 R2 2.80797 0.00019 0.00141 -0.00053 0.00088 2.80885 R3 2.07933 -0.00018 -0.00064 0.00009 -0.00056 2.07877 R4 2.07893 -0.00003 -0.00005 -0.00007 -0.00013 2.07880 R5 2.64992 0.00004 0.00015 -0.00006 0.00009 2.65001 R6 2.65034 0.00001 0.00002 0.00003 0.00005 2.65038 R7 2.63779 -0.00001 0.00000 -0.00004 -0.00004 2.63774 R8 2.05414 0.00001 0.00005 -0.00002 0.00003 2.05417 R9 2.63953 -0.00000 -0.00003 0.00004 0.00001 2.63955 R10 2.05245 -0.00001 -0.00000 -0.00002 -0.00002 2.05243 R11 2.63949 0.00002 0.00010 -0.00007 0.00004 2.63952 R12 2.05269 -0.00000 -0.00000 -0.00001 -0.00001 2.05268 R13 2.63796 -0.00002 -0.00007 0.00001 -0.00006 2.63790 R14 2.05244 -0.00001 -0.00001 -0.00000 -0.00001 2.05243 R15 2.05432 0.00002 0.00007 -0.00002 0.00006 2.05437 R16 2.42686 -0.00046 -0.00172 0.00080 -0.00092 2.42593 R17 2.05508 -0.00007 0.00021 -0.00031 -0.00010 2.05498 R18 1.92340 -0.00028 0.00021 -0.00070 -0.00049 1.92291 R19 1.92947 -0.00032 0.00002 -0.00054 -0.00052 1.92895 A1 2.02356 -0.00009 -0.00076 -0.00016 -0.00092 2.02265 A2 1.95693 0.00006 0.00047 -0.00012 0.00036 1.95729 A3 1.95528 0.00003 0.00001 0.00026 0.00027 1.95555 A4 1.84622 -0.00003 -0.00020 -0.00035 -0.00056 1.84566 A5 1.84582 0.00000 -0.00023 0.00015 -0.00008 1.84574 A6 1.82030 0.00004 0.00082 0.00025 0.00107 1.82138 A7 2.10087 0.00003 0.00026 -0.00013 0.00013 2.10100 A8 2.10133 -0.00000 0.00001 -0.00001 0.00001 2.10134 A9 2.08095 -0.00003 -0.00028 0.00013 -0.00015 2.08080 A10 2.10058 0.00002 0.00023 -0.00014 0.00009 2.10067 A11 2.09004 -0.00001 -0.00013 0.00005 -0.00009 2.08995 A12 2.09254 -0.00000 -0.00011 0.00010 -0.00001 2.09253 A13 2.09601 -0.00001 -0.00008 0.00007 -0.00001 2.09600 A14 2.08944 -0.00001 -0.00003 -0.00008 -0.00011 2.08934 A15 2.09773 0.00002 0.00010 0.00001 0.00011 2.09784 A16 2.09239 -0.00000 -0.00007 0.00004 -0.00003 2.09236 A17 2.09544 0.00000 0.00000 0.00003 0.00003 2.09547 A18 2.09535 0.00000 0.00007 -0.00007 0.00000 2.09535 A19 2.09597 0.00001 0.00007 -0.00006 0.00000 2.09598 A20 2.09804 -0.00001 -0.00010 0.00003 -0.00007 2.09797 A21 2.08917 0.00001 0.00003 0.00003 0.00007 2.08923 A22 2.10046 0.00001 0.00012 -0.00003 0.00009 2.10055 A23 2.09092 -0.00001 -0.00014 0.00005 -0.00009 2.09083 A24 2.09177 0.00000 0.00002 -0.00002 0.00000 2.09177 A25 2.15991 -0.00006 0.00029 -0.00056 -0.00028 2.15963 A26 2.08273 -0.00002 -0.00179 0.00126 -0.00054 2.08219 A27 2.04055 0.00008 0.00151 -0.00069 0.00081 2.04136 A28 2.12787 0.00017 0.00069 0.00035 0.00105 2.12891 A29 2.10812 -0.00010 -0.00084 0.00014 -0.00070 2.10742 A30 2.04720 -0.00006 0.00014 -0.00049 -0.00035 2.04685 D1 1.60065 -0.00000 -0.00077 -0.00010 -0.00087 1.59978 D2 -1.53214 0.00001 -0.00028 0.00034 0.00006 -1.53208 D3 -2.55992 -0.00007 -0.00125 -0.00079 -0.00205 -2.56196 D4 0.59048 -0.00006 -0.00076 -0.00035 -0.00111 0.58936 D5 -0.52007 0.00004 0.00011 -0.00038 -0.00027 -0.52034 D6 2.63033 0.00005 0.00060 0.00005 0.00066 2.63098 D7 -0.00255 0.00002 0.00318 -0.00016 0.00303 0.00048 D8 3.14083 0.00002 0.00291 0.00042 0.00334 -3.13902 D9 -2.18314 0.00003 0.00325 0.00038 0.00363 -2.17951 D10 0.96024 0.00003 0.00298 0.00096 0.00394 0.96418 D11 2.17557 -0.00000 0.00250 0.00019 0.00269 2.17826 D12 -0.96424 -0.00000 0.00223 0.00077 0.00300 -0.96124 D13 -3.13613 0.00001 0.00046 0.00042 0.00088 -3.13525 D14 0.01268 0.00003 0.00183 -0.00011 0.00171 0.01439 D15 -0.00324 0.00000 -0.00002 -0.00001 -0.00004 -0.00328 D16 -3.13761 0.00002 0.00134 -0.00055 0.00080 -3.13682 D17 3.13530 -0.00001 -0.00078 -0.00019 -0.00097 3.13433 D18 -0.01545 -0.00001 -0.00038 -0.00056 -0.00093 -0.01639 D19 0.00241 -0.00000 -0.00030 0.00024 -0.00005 0.00236 D20 3.13484 -0.00000 0.00011 -0.00012 -0.00002 3.13483 D21 0.00193 0.00000 0.00035 -0.00017 0.00018 0.00211 D22 -3.13569 0.00001 0.00057 -0.00039 0.00018 -3.13551 D23 3.13629 -0.00002 -0.00102 0.00037 -0.00065 3.13564 D24 -0.00133 -0.00001 -0.00080 0.00015 -0.00065 -0.00198 D25 0.00024 -0.00001 -0.00036 0.00011 -0.00024 0.00000 D26 -3.13871 -0.00000 -0.00012 -0.00015 -0.00027 -3.13898 D27 3.13784 -0.00001 -0.00058 0.00034 -0.00024 3.13760 D28 -0.00111 -0.00001 -0.00035 0.00008 -0.00027 -0.00138 D29 -0.00107 0.00000 0.00004 0.00011 0.00015 -0.00092 D30 -3.13795 0.00000 0.00023 -0.00005 0.00018 -3.13777 D31 3.13788 0.00000 -0.00019 0.00038 0.00018 3.13806 D32 0.00100 0.00000 -0.00001 0.00022 0.00021 0.00121 D33 -0.00027 0.00000 0.00029 -0.00029 -0.00001 -0.00028 D34 -3.13270 0.00000 -0.00011 0.00007 -0.00004 -3.13274 D35 3.13664 0.00000 0.00010 -0.00014 -0.00003 3.13660 D36 0.00421 -0.00000 -0.00030 0.00023 -0.00007 0.00414 D37 -3.13782 -0.00001 -0.00090 0.00069 -0.00021 -3.13803 D38 0.00161 0.00004 0.00052 0.00046 0.00098 0.00259 D39 0.00203 -0.00001 -0.00064 0.00012 -0.00051 0.00151 D40 3.14146 0.00004 0.00078 -0.00011 0.00067 -3.14106 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.009047 0.001800 NO RMS Displacement 0.002022 0.001200 NO Predicted change in Energy=-1.133174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033666 0.013724 -0.004068 2 6 0 -0.023452 -0.000940 1.509420 3 6 0 1.190429 -0.048006 2.209987 4 6 0 1.199155 -0.069148 3.605634 5 6 0 -0.004502 -0.046023 4.313936 6 6 0 -1.217716 -0.001683 3.623193 7 6 0 -1.228018 0.020610 2.227491 8 1 0 -2.174264 0.063461 1.693985 9 1 0 -2.156610 0.020046 4.168741 10 1 0 0.002929 -0.060035 5.400053 11 1 0 2.145554 -0.099886 4.137606 12 1 0 2.129193 -0.060499 1.662101 13 6 0 -0.121276 -1.314546 -0.665393 14 7 0 -0.186340 -2.426164 -0.026579 15 1 0 -0.242547 -3.321353 -0.507104 16 1 0 -0.182568 -2.442517 0.994040 17 1 0 -0.130195 -1.368764 -1.751454 18 1 0 -0.869868 0.603792 -0.407388 19 1 0 0.864595 0.494962 -0.418384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513594 0.000000 3 C 2.530663 1.402325 0.000000 4 C 3.815320 2.427660 1.395834 0.000000 5 C 4.318516 2.804943 2.419601 1.396788 0.000000 6 C 3.815657 2.427819 2.792572 2.417876 1.396775 7 C 2.531083 1.402523 2.419484 2.792580 2.419646 8 H 2.732768 2.159677 3.405854 3.879684 3.403528 9 H 4.681802 3.409221 3.878662 3.403851 2.158012 10 H 5.404749 3.891172 3.403943 2.156613 1.086233 11 H 4.681386 3.409068 2.151900 1.086099 2.157947 12 H 2.731224 2.158875 1.087021 2.154615 3.403689 13 C 1.486380 2.542625 3.404776 4.640714 5.139699 14 N 2.444764 2.875333 3.543072 4.546217 4.953606 15 H 3.379263 3.890953 4.488965 5.437826 5.833257 16 H 2.655469 2.500447 3.016178 3.789784 4.098365 17 H 2.230235 3.537744 4.379664 5.670499 6.209219 18 H 1.100037 2.180888 3.394158 4.564871 4.843761 19 H 1.100055 2.179674 2.703575 4.077116 4.841782 6 7 8 9 10 6 C 0.000000 7 C 1.395918 0.000000 8 H 2.154315 1.087128 0.000000 9 H 1.086101 2.151914 2.475200 0.000000 10 H 2.156528 3.403952 4.300043 2.487197 0.000000 11 H 3.403800 3.878666 4.965763 4.303948 2.487208 12 H 3.879581 3.405454 4.305360 4.965666 4.300383 13 C 4.617116 3.372877 3.417649 5.412261 6.195068 14 N 4.501409 3.486062 3.620830 5.240860 5.923068 15 H 5.387998 4.429208 4.475856 6.057401 6.752108 16 H 3.733852 2.946415 3.276691 4.476581 5.012343 17 H 5.651411 4.355178 4.254472 6.409669 7.271489 18 H 4.090621 2.722308 2.531635 4.789303 5.910060 19 H 4.573514 3.406567 3.725985 5.513161 5.908021 11 12 13 14 15 11 H 0.000000 12 H 2.475873 0.000000 13 C 5.448186 3.471956 0.000000 14 N 5.309402 3.716142 1.283749 0.000000 15 H 6.136303 4.578621 2.016690 1.017560 0.000000 16 H 4.559614 3.385935 2.007436 1.020758 1.740513 17 H 6.439730 4.297528 1.087449 2.023966 2.318110 18 H 5.499537 3.703840 2.075326 3.129355 3.976210 19 H 4.769880 2.497231 2.075398 3.129050 3.974657 16 17 18 19 16 H 0.000000 17 H 2.948462 0.000000 18 H 3.422921 2.498921 0.000000 19 H 3.423490 2.498031 1.737909 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526876 0.096291 -1.047105 2 6 0 0.098558 0.047774 -0.548588 3 6 0 -0.586573 1.232593 -0.243109 4 6 0 -1.901215 1.187018 0.223788 5 6 0 -2.542391 -0.042441 0.392133 6 6 0 -1.865705 -1.227024 0.092399 7 6 0 -0.551332 -1.183001 -0.375653 8 1 0 -0.031163 -2.106962 -0.615583 9 1 0 -2.360447 -2.185707 0.217994 10 1 0 -3.566271 -0.077223 0.753188 11 1 0 -2.423824 2.111421 0.451762 12 1 0 -0.092577 2.191411 -0.378202 13 6 0 2.581791 0.009232 -0.003600 14 7 0 2.335749 -0.101418 1.251483 15 1 0 3.079589 -0.155911 1.943697 16 1 0 1.374733 -0.137370 1.593685 17 1 0 3.627557 0.041237 -0.300072 18 1 0 1.744858 -0.712428 -1.760223 19 1 0 1.737240 1.018803 -1.608211 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4216537 1.0815458 1.0094521 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.2029549239 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.526876 0.096291 -1.047105 2 C 2 1.9255 1.100 0.098558 0.047774 -0.548588 3 C 3 1.9255 1.100 -0.586573 1.232593 -0.243109 4 C 4 1.9255 1.100 -1.901215 1.187018 0.223788 5 C 5 1.9255 1.100 -2.542391 -0.042441 0.392133 6 C 6 1.9255 1.100 -1.865705 -1.227024 0.092399 7 C 7 1.9255 1.100 -0.551332 -1.183001 -0.375653 8 H 8 1.4430 1.100 -0.031163 -2.106962 -0.615583 9 H 9 1.4430 1.100 -2.360447 -2.185707 0.217994 10 H 10 1.4430 1.100 -3.566271 -0.077223 0.753188 11 H 11 1.4430 1.100 -2.423824 2.111421 0.451762 12 H 12 1.4430 1.100 -0.092577 2.191411 -0.378202 13 C 13 1.9255 1.100 2.581791 0.009232 -0.003600 14 N 14 1.8300 1.100 2.335749 -0.101418 1.251483 15 H 15 1.4430 1.100 3.079589 -0.155911 1.943697 16 H 16 1.4430 1.100 1.374733 -0.137370 1.593685 17 H 17 1.4430 1.100 3.627557 0.041237 -0.300072 18 H 18 1.4430 1.100 1.744858 -0.712428 -1.760223 19 H 19 1.4430 1.100 1.737240 1.018803 -1.608211 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001131 0.000157 -0.000035 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7133292. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 778 381. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1263 1113. Error on total polarization charges = 0.00610 SCF Done: E(RB3LYP) = -365.462199855 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000036049 0.000085275 0.000013336 2 6 -0.000006374 -0.000001360 -0.000000204 3 6 0.000006953 -0.000009753 0.000006530 4 6 -0.000000966 0.000000869 -0.000001683 5 6 0.000002629 0.000010961 -0.000001714 6 6 0.000003635 0.000003154 0.000004696 7 6 0.000000468 0.000013148 -0.000000444 8 1 0.000002031 0.000014694 -0.000002396 9 1 0.000005394 0.000018341 -0.000001847 10 1 0.000003118 0.000010781 -0.000001907 11 1 0.000002502 -0.000001262 -0.000003172 12 1 0.000001906 -0.000003545 -0.000002905 13 6 0.000034799 0.000073641 -0.000108180 14 7 -0.000014699 -0.000121823 0.000053668 15 1 -0.000017876 0.000001438 0.000044773 16 1 -0.000012445 -0.000014125 -0.000045554 17 1 -0.000012096 -0.000025912 0.000039543 18 1 -0.000018515 -0.000022936 0.000002126 19 1 -0.000016514 -0.000031585 0.000005333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121823 RMS 0.000031255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123177 RMS 0.000018679 Search for a local minimum. Step number 7 out of a maximum of 99 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= -2.06D-06 DEPred=-1.13D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-03 DXNew= 8.4853D-01 2.8301D-02 Trust test= 1.82D+00 RLast= 9.43D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00404 0.00553 0.01514 0.01962 0.02054 Eigenvalues --- 0.02099 0.02116 0.02126 0.02130 0.02131 Eigenvalues --- 0.02135 0.02227 0.04110 0.04196 0.04485 Eigenvalues --- 0.05810 0.10633 0.13583 0.15198 0.15908 Eigenvalues --- 0.15998 0.16000 0.16000 0.16007 0.16018 Eigenvalues --- 0.16068 0.21961 0.21981 0.22060 0.22392 Eigenvalues --- 0.23441 0.25035 0.28236 0.31526 0.32611 Eigenvalues --- 0.33569 0.34314 0.35087 0.35100 0.35186 Eigenvalues --- 0.35187 0.35206 0.37718 0.41731 0.41749 Eigenvalues --- 0.42723 0.45558 0.45886 0.46222 0.46286 Eigenvalues --- 0.87564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.55213733D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11676 0.16109 -0.21876 -0.03848 -0.02061 Iteration 1 RMS(Cart)= 0.00109082 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86028 0.00001 0.00003 -0.00000 0.00003 2.86031 R2 2.80885 0.00007 0.00021 -0.00002 0.00019 2.80904 R3 2.07877 0.00000 -0.00020 0.00016 -0.00004 2.07873 R4 2.07880 -0.00003 0.00004 -0.00011 -0.00007 2.07873 R5 2.65001 0.00001 0.00005 -0.00003 0.00002 2.65003 R6 2.65038 0.00000 -0.00002 0.00002 -0.00000 2.65038 R7 2.63774 -0.00000 0.00001 -0.00001 -0.00001 2.63774 R8 2.05417 0.00000 0.00001 -0.00001 0.00000 2.05417 R9 2.63955 -0.00000 -0.00001 0.00000 -0.00000 2.63955 R10 2.05243 -0.00000 -0.00000 -0.00000 -0.00000 2.05243 R11 2.63952 -0.00000 0.00003 -0.00003 -0.00000 2.63952 R12 2.05268 -0.00000 -0.00000 -0.00000 -0.00000 2.05268 R13 2.63790 0.00001 -0.00002 0.00002 0.00001 2.63791 R14 2.05243 -0.00000 0.00000 -0.00001 -0.00001 2.05243 R15 2.05437 0.00000 0.00001 -0.00001 0.00000 2.05438 R16 2.42593 0.00012 -0.00034 0.00043 0.00009 2.42603 R17 2.05498 -0.00004 0.00009 -0.00018 -0.00009 2.05489 R18 1.92291 -0.00002 0.00007 -0.00017 -0.00009 1.92282 R19 1.92895 -0.00005 0.00005 -0.00019 -0.00014 1.92881 A1 2.02265 0.00003 -0.00031 0.00024 -0.00007 2.02258 A2 1.95729 -0.00001 0.00010 -0.00015 -0.00005 1.95724 A3 1.95555 -0.00000 0.00005 0.00004 0.00008 1.95564 A4 1.84566 -0.00002 0.00009 -0.00019 -0.00009 1.84557 A5 1.84574 -0.00002 0.00005 -0.00007 -0.00002 1.84572 A6 1.82138 0.00001 0.00004 0.00012 0.00016 1.82154 A7 2.10100 -0.00000 0.00006 -0.00006 -0.00000 2.10099 A8 2.10134 0.00001 -0.00002 0.00003 0.00001 2.10136 A9 2.08080 -0.00000 -0.00005 0.00004 -0.00001 2.08079 A10 2.10067 0.00000 0.00005 -0.00004 0.00000 2.10068 A11 2.08995 -0.00000 -0.00004 0.00002 -0.00002 2.08993 A12 2.09253 -0.00000 -0.00001 0.00002 0.00001 2.09254 A13 2.09600 0.00000 -0.00003 0.00003 0.00000 2.09600 A14 2.08934 -0.00000 -0.00000 -0.00001 -0.00002 2.08932 A15 2.09784 0.00000 0.00003 -0.00002 0.00002 2.09786 A16 2.09236 -0.00000 -0.00001 0.00001 -0.00000 2.09236 A17 2.09547 -0.00000 -0.00001 0.00001 0.00000 2.09547 A18 2.09535 0.00000 0.00001 -0.00001 -0.00000 2.09535 A19 2.09598 0.00000 0.00002 -0.00002 0.00000 2.09598 A20 2.09797 -0.00000 -0.00004 0.00002 -0.00002 2.09795 A21 2.08923 -0.00000 0.00002 -0.00001 0.00001 2.08925 A22 2.10055 -0.00000 0.00002 -0.00001 0.00000 2.10055 A23 2.09083 -0.00000 -0.00004 0.00002 -0.00001 2.09081 A24 2.09177 0.00000 0.00002 -0.00001 0.00001 2.09178 A25 2.15963 0.00002 -0.00006 0.00003 -0.00002 2.15961 A26 2.08219 0.00001 -0.00020 0.00037 0.00017 2.08236 A27 2.04136 -0.00003 0.00026 -0.00041 -0.00015 2.04122 A28 2.12891 0.00003 0.00011 0.00009 0.00020 2.12912 A29 2.10742 -0.00000 -0.00024 0.00017 -0.00007 2.10735 A30 2.04685 -0.00003 0.00013 -0.00026 -0.00014 2.04672 D1 1.59978 -0.00000 -0.00190 0.00011 -0.00179 1.59799 D2 -1.53208 -0.00001 -0.00159 -0.00013 -0.00172 -1.53380 D3 -2.56196 -0.00001 -0.00193 -0.00008 -0.00201 -2.56397 D4 0.58936 -0.00001 -0.00162 -0.00032 -0.00194 0.58742 D5 -0.52034 0.00000 -0.00178 -0.00001 -0.00178 -0.52212 D6 2.63098 -0.00000 -0.00147 -0.00024 -0.00171 2.62927 D7 0.00048 0.00001 0.00026 0.00021 0.00047 0.00095 D8 -3.13902 -0.00000 0.00033 -0.00019 0.00014 -3.13888 D9 -2.17951 0.00001 0.00026 0.00039 0.00065 -2.17885 D10 0.96418 0.00000 0.00033 -0.00002 0.00032 0.96450 D11 2.17826 0.00001 0.00016 0.00036 0.00052 2.17878 D12 -0.96124 -0.00000 0.00023 -0.00004 0.00018 -0.96106 D13 -3.13525 -0.00000 0.00032 -0.00011 0.00021 -3.13504 D14 0.01439 0.00000 0.00068 -0.00042 0.00026 0.01466 D15 -0.00328 0.00000 0.00002 0.00012 0.00014 -0.00313 D16 -3.13682 0.00000 0.00038 -0.00019 0.00019 -3.13663 D17 3.13433 0.00000 -0.00036 0.00018 -0.00018 3.13416 D18 -0.01639 -0.00000 -0.00014 -0.00008 -0.00022 -0.01660 D19 0.00236 -0.00000 -0.00005 -0.00005 -0.00011 0.00225 D20 3.13483 -0.00000 0.00017 -0.00032 -0.00015 3.13468 D21 0.00211 -0.00000 0.00006 -0.00014 -0.00008 0.00203 D22 -3.13551 -0.00000 0.00011 -0.00018 -0.00007 -3.13558 D23 3.13564 -0.00000 -0.00030 0.00017 -0.00013 3.13551 D24 -0.00198 -0.00000 -0.00025 0.00013 -0.00012 -0.00210 D25 0.00000 -0.00000 -0.00010 0.00008 -0.00002 -0.00002 D26 -3.13898 0.00000 -0.00006 0.00005 -0.00001 -3.13899 D27 3.13760 -0.00000 -0.00015 0.00012 -0.00003 3.13757 D28 -0.00138 -0.00000 -0.00012 0.00009 -0.00002 -0.00140 D29 -0.00092 -0.00000 0.00006 -0.00001 0.00006 -0.00086 D30 -3.13777 0.00000 0.00002 0.00009 0.00011 -3.13766 D31 3.13806 -0.00000 0.00003 0.00002 0.00005 3.13811 D32 0.00121 0.00000 -0.00001 0.00012 0.00011 0.00131 D33 -0.00028 0.00000 0.00001 -0.00001 0.00001 -0.00027 D34 -3.13274 0.00000 -0.00021 0.00026 0.00005 -3.13269 D35 3.13660 -0.00000 0.00006 -0.00011 -0.00005 3.13655 D36 0.00414 0.00000 -0.00017 0.00016 -0.00001 0.00413 D37 -3.13803 -0.00001 -0.00001 -0.00022 -0.00023 -3.13826 D38 0.00259 -0.00000 0.00025 -0.00028 -0.00003 0.00256 D39 0.00151 -0.00000 -0.00008 0.00018 0.00010 0.00161 D40 -3.14106 0.00001 0.00018 0.00011 0.00030 -3.14076 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003837 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-7.105739D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034354 0.013904 -0.004127 2 6 0 -0.023911 -0.000752 1.509377 3 6 0 1.190059 -0.048719 2.209752 4 6 0 1.198995 -0.070110 3.605391 5 6 0 -0.004530 -0.046240 4.313892 6 6 0 -1.217820 -0.000881 3.623353 7 6 0 -1.228337 0.021619 2.227652 8 1 0 -2.174633 0.065310 1.694300 9 1 0 -2.156595 0.021536 4.169071 10 1 0 0.003063 -0.060458 5.400004 11 1 0 2.145464 -0.101612 4.137190 12 1 0 2.128722 -0.061672 1.661701 13 6 0 -0.120679 -1.314589 -0.665399 14 7 0 -0.184992 -2.426231 -0.026450 15 1 0 -0.240517 -3.321565 -0.506680 16 1 0 -0.181455 -2.442394 0.994100 17 1 0 -0.129581 -1.369075 -1.751400 18 1 0 -0.871358 0.602918 -0.407271 19 1 0 0.863290 0.496041 -0.418639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513610 0.000000 3 C 2.530685 1.402337 0.000000 4 C 3.815341 2.427670 1.395831 0.000000 5 C 4.318540 2.804951 2.419597 1.396787 0.000000 6 C 3.815680 2.427821 2.792568 2.417873 1.396773 7 C 2.531105 1.402521 2.419485 2.792583 2.419650 8 H 2.732780 2.159668 3.405854 3.879687 3.403535 9 H 4.681831 3.409225 3.878654 3.403838 2.157997 10 H 5.404772 3.891179 3.403939 2.156613 1.086232 11 H 4.681394 3.409071 2.151886 1.086097 2.157954 12 H 2.731226 2.158875 1.087022 2.154621 3.403692 13 C 1.486481 2.542672 3.403962 4.640034 5.139605 14 N 2.444882 2.875353 3.541741 4.544997 4.953331 15 H 3.379411 3.890913 4.487435 5.436293 5.832783 16 H 2.655466 2.500389 3.014721 3.788432 4.098033 17 H 2.230395 3.537815 4.378985 5.669888 6.209129 18 H 1.100017 2.180854 3.394537 4.565170 4.843777 19 H 1.100019 2.179719 2.704068 4.077504 4.841903 6 7 8 9 10 6 C 0.000000 7 C 1.395922 0.000000 8 H 2.154325 1.087129 0.000000 9 H 1.086098 2.151922 2.475224 0.000000 10 H 2.156524 3.403954 4.300049 2.487176 0.000000 11 H 3.403800 3.878667 4.965764 4.303939 2.487222 12 H 3.879577 3.405449 4.305351 4.965659 4.300388 13 C 4.617677 3.373737 3.419214 5.413159 6.194939 14 N 4.502235 3.487336 3.623179 5.242250 5.922723 15 H 5.388807 4.430490 4.478397 6.058905 6.751524 16 H 3.734704 2.947706 3.278966 4.478010 5.011951 17 H 5.651918 4.355932 4.255883 6.410504 7.271358 18 H 4.090298 2.721794 2.530642 4.788815 5.910087 19 H 4.573363 3.406294 3.725455 5.512889 5.908155 11 12 13 14 15 11 H 0.000000 12 H 2.475867 0.000000 13 C 5.447162 3.470591 0.000000 14 N 5.307615 3.714063 1.283799 0.000000 15 H 6.134047 4.576251 2.016807 1.017511 0.000000 16 H 4.557722 3.383851 2.007381 1.020685 1.740337 17 H 6.438771 4.296335 1.087402 2.023882 2.318157 18 H 5.499973 3.704431 2.075326 3.129195 3.976105 19 H 4.770402 2.498035 2.075443 3.129278 3.974954 16 17 18 19 16 H 0.000000 17 H 2.948300 0.000000 18 H 3.422533 2.499133 0.000000 19 H 3.423701 2.498139 1.737975 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526935 0.091940 -1.047558 2 6 0 0.098570 0.045618 -0.548917 3 6 0 -0.585724 1.231655 -0.246252 4 6 0 -1.900306 1.188120 0.220997 5 6 0 -2.542305 -0.040484 0.392422 6 6 0 -1.866507 -1.226252 0.095393 7 6 0 -0.552174 -1.184276 -0.372968 8 1 0 -0.032707 -2.109167 -0.610833 9 1 0 -2.361940 -2.184268 0.223294 10 1 0 -3.566136 -0.073686 0.753762 11 1 0 -2.422218 2.113439 0.446826 12 1 0 -0.091115 2.189800 -0.383865 13 6 0 2.581788 0.008993 -0.003513 14 7 0 2.335549 -0.097026 1.251982 15 1 0 3.079107 -0.148986 1.944621 16 1 0 1.374527 -0.131865 1.594066 17 1 0 3.627597 0.039777 -0.299790 18 1 0 1.744869 -0.719833 -1.757183 19 1 0 1.737516 1.012084 -1.612388 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4213133 1.0815458 1.0095306 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.2018558418 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.526935 0.091940 -1.047558 2 C 2 1.9255 1.100 0.098570 0.045618 -0.548917 3 C 3 1.9255 1.100 -0.585724 1.231655 -0.246252 4 C 4 1.9255 1.100 -1.900306 1.188120 0.220997 5 C 5 1.9255 1.100 -2.542305 -0.040484 0.392422 6 C 6 1.9255 1.100 -1.866507 -1.226252 0.095393 7 C 7 1.9255 1.100 -0.552174 -1.184276 -0.372968 8 H 8 1.4430 1.100 -0.032707 -2.109167 -0.610833 9 H 9 1.4430 1.100 -2.361940 -2.184268 0.223294 10 H 10 1.4430 1.100 -3.566136 -0.073686 0.753762 11 H 11 1.4430 1.100 -2.422218 2.113439 0.446826 12 H 12 1.4430 1.100 -0.091115 2.189800 -0.383865 13 C 13 1.9255 1.100 2.581788 0.008993 -0.003513 14 N 14 1.8300 1.100 2.335549 -0.097026 1.251982 15 H 15 1.4430 1.100 3.079107 -0.148986 1.944621 16 H 16 1.4430 1.100 1.374527 -0.131865 1.594066 17 H 17 1.4430 1.100 3.627597 0.039777 -0.299790 18 H 18 1.4430 1.100 1.744869 -0.719833 -1.757183 19 H 19 1.4430 1.100 1.737516 1.012084 -1.612388 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001504 0.000005 0.000133 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7151808. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 821 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 325. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1243 378. Error on total polarization charges = 0.00611 SCF Done: E(RB3LYP) = -365.462199143 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000031374 0.000017276 0.000009478 2 6 -0.000006575 -0.000001564 -0.000002740 3 6 0.000004676 -0.000009530 0.000000098 4 6 0.000002159 0.000002229 -0.000003714 5 6 0.000001500 0.000007949 -0.000001077 6 6 0.000005030 0.000010402 0.000002252 7 6 -0.000001341 0.000011768 -0.000004178 8 1 0.000002573 0.000010098 -0.000002226 9 1 0.000002646 0.000015780 -0.000002517 10 1 0.000003490 0.000011777 -0.000001423 11 1 0.000002886 0.000000266 -0.000001119 12 1 0.000002852 -0.000008450 -0.000000600 13 6 -0.000001728 0.000034099 -0.000028711 14 7 -0.000004644 -0.000022541 0.000022358 15 1 -0.000024445 -0.000025851 0.000002218 16 1 -0.000007665 -0.000014200 0.000012787 17 1 0.000005872 -0.000006068 0.000008596 18 1 -0.000017111 -0.000015036 -0.000005152 19 1 -0.000001550 -0.000018403 -0.000004329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034099 RMS 0.000012073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053444 RMS 0.000009604 Search for a local minimum. Step number 8 out of a maximum of 99 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= 7.12D-07 DEPred=-7.11D-08 R=-1.00D+01 Trust test=-1.00D+01 RLast= 4.68D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.00550 0.01520 0.01982 0.02096 Eigenvalues --- 0.02106 0.02116 0.02126 0.02130 0.02131 Eigenvalues --- 0.02138 0.02271 0.04032 0.04218 0.04506 Eigenvalues --- 0.05740 0.10588 0.13600 0.15150 0.15775 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16877 0.21963 0.22009 0.22063 0.22497 Eigenvalues --- 0.23485 0.25017 0.29905 0.31627 0.32705 Eigenvalues --- 0.33586 0.34499 0.35087 0.35105 0.35186 Eigenvalues --- 0.35188 0.35207 0.37788 0.41735 0.41767 Eigenvalues --- 0.45542 0.45883 0.46061 0.46275 0.47845 Eigenvalues --- 0.85512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-8.06865504D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.76113 0.00000 0.23887 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00075705 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86031 -0.00000 -0.00001 0.00001 -0.00000 2.86031 R2 2.80904 0.00001 -0.00026 0.00038 0.00012 2.80916 R3 2.07873 0.00001 0.00014 -0.00012 0.00002 2.07875 R4 2.07873 -0.00001 0.00005 -0.00012 -0.00007 2.07866 R5 2.65003 0.00000 -0.00003 0.00005 0.00002 2.65005 R6 2.65038 0.00000 -0.00001 0.00001 0.00000 2.65038 R7 2.63774 -0.00000 0.00001 -0.00003 -0.00002 2.63772 R8 2.05417 0.00000 -0.00001 0.00001 0.00000 2.05418 R9 2.63955 -0.00000 -0.00000 0.00000 0.00000 2.63955 R10 2.05243 0.00000 0.00001 -0.00000 0.00000 2.05243 R11 2.63952 0.00000 -0.00001 0.00001 -0.00000 2.63952 R12 2.05268 -0.00000 0.00000 -0.00000 -0.00000 2.05268 R13 2.63791 0.00000 0.00001 0.00000 0.00001 2.63792 R14 2.05243 -0.00000 0.00000 -0.00001 -0.00000 2.05242 R15 2.05438 0.00000 -0.00001 0.00002 0.00000 2.05438 R16 2.42603 0.00005 0.00020 -0.00013 0.00007 2.42610 R17 2.05489 -0.00001 0.00004 -0.00011 -0.00007 2.05483 R18 1.92282 0.00002 0.00014 -0.00014 -0.00000 1.92281 R19 1.92881 0.00001 0.00016 -0.00021 -0.00006 1.92876 A1 2.02258 0.00004 0.00023 -0.00012 0.00011 2.02269 A2 1.95724 -0.00001 -0.00007 -0.00000 -0.00008 1.95716 A3 1.95564 -0.00001 -0.00008 0.00020 0.00012 1.95575 A4 1.84557 -0.00002 0.00016 -0.00051 -0.00036 1.84521 A5 1.84572 -0.00001 0.00002 -0.00008 -0.00006 1.84566 A6 1.82154 0.00001 -0.00030 0.00056 0.00026 1.82180 A7 2.10099 -0.00001 -0.00003 -0.00000 -0.00003 2.10096 A8 2.10136 0.00001 -0.00001 0.00004 0.00004 2.10140 A9 2.08079 0.00000 0.00004 -0.00004 -0.00000 2.08079 A10 2.10068 0.00000 -0.00002 0.00003 0.00001 2.10069 A11 2.08993 0.00000 0.00002 -0.00003 -0.00000 2.08993 A12 2.09254 -0.00000 -0.00000 -0.00001 -0.00001 2.09254 A13 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A14 2.08932 -0.00000 0.00003 -0.00004 -0.00001 2.08931 A15 2.09786 0.00000 -0.00003 0.00004 0.00001 2.09787 A16 2.09236 0.00000 0.00001 -0.00001 -0.00000 2.09236 A17 2.09547 -0.00000 -0.00001 0.00000 -0.00001 2.09547 A18 2.09535 0.00000 -0.00000 0.00001 0.00001 2.09536 A19 2.09598 0.00000 -0.00000 0.00001 0.00001 2.09599 A20 2.09795 0.00000 0.00002 -0.00003 -0.00001 2.09794 A21 2.08925 -0.00000 -0.00002 0.00001 -0.00000 2.08924 A22 2.10055 -0.00000 -0.00002 0.00001 -0.00001 2.10054 A23 2.09081 0.00000 0.00002 -0.00003 -0.00000 2.09081 A24 2.09178 0.00000 -0.00000 0.00002 0.00002 2.09180 A25 2.15961 0.00003 0.00007 0.00006 0.00013 2.15974 A26 2.08236 -0.00002 0.00009 -0.00018 -0.00009 2.08227 A27 2.04122 -0.00001 -0.00016 0.00012 -0.00004 2.04118 A28 2.12912 -0.00000 -0.00030 0.00039 0.00009 2.12921 A29 2.10735 0.00001 0.00018 -0.00011 0.00008 2.10743 A30 2.04672 -0.00001 0.00012 -0.00028 -0.00017 2.04655 D1 1.59799 0.00000 0.00064 -0.00174 -0.00110 1.59689 D2 -1.53380 -0.00000 0.00040 -0.00173 -0.00134 -1.53513 D3 -2.56397 -0.00000 0.00097 -0.00253 -0.00156 -2.56554 D4 0.58742 -0.00001 0.00073 -0.00253 -0.00180 0.58563 D5 -0.52212 0.00000 0.00049 -0.00169 -0.00120 -0.52332 D6 2.62927 -0.00000 0.00025 -0.00169 -0.00144 2.62784 D7 0.00095 0.00000 -0.00084 0.00211 0.00127 0.00222 D8 -3.13888 0.00000 -0.00083 0.00188 0.00105 -3.13783 D9 -2.17885 0.00001 -0.00102 0.00260 0.00158 -2.17728 D10 0.96450 0.00000 -0.00102 0.00238 0.00136 0.96586 D11 2.17878 0.00001 -0.00077 0.00222 0.00145 2.18023 D12 -0.96106 0.00001 -0.00076 0.00200 0.00124 -0.95982 D13 -3.13504 -0.00001 -0.00026 0.00003 -0.00023 -3.13527 D14 0.01466 -0.00000 -0.00047 0.00042 -0.00006 0.01460 D15 -0.00313 -0.00000 -0.00003 0.00003 0.00001 -0.00313 D16 -3.13663 0.00000 -0.00024 0.00041 0.00018 -3.13645 D17 3.13416 0.00000 0.00027 -0.00010 0.00017 3.13433 D18 -0.01660 0.00000 0.00028 -0.00019 0.00009 -0.01651 D19 0.00225 0.00000 0.00004 -0.00010 -0.00006 0.00219 D20 3.13468 -0.00000 0.00004 -0.00018 -0.00014 3.13454 D21 0.00203 0.00000 -0.00002 0.00006 0.00004 0.00207 D22 -3.13558 0.00000 -0.00003 0.00012 0.00009 -3.13549 D23 3.13551 -0.00000 0.00019 -0.00032 -0.00013 3.13538 D24 -0.00210 -0.00000 0.00018 -0.00026 -0.00008 -0.00218 D25 -0.00002 -0.00000 0.00006 -0.00010 -0.00003 -0.00005 D26 -3.13899 0.00000 0.00007 -0.00007 0.00000 -3.13899 D27 3.13757 -0.00000 0.00007 -0.00015 -0.00008 3.13749 D28 -0.00140 -0.00000 0.00007 -0.00012 -0.00005 -0.00145 D29 -0.00086 -0.00000 -0.00005 0.00003 -0.00002 -0.00088 D30 -3.13766 0.00000 -0.00007 0.00014 0.00007 -3.13759 D31 3.13811 -0.00000 -0.00006 0.00000 -0.00005 3.13806 D32 0.00131 -0.00000 -0.00008 0.00011 0.00003 0.00134 D33 -0.00027 0.00000 -0.00000 0.00007 0.00007 -0.00020 D34 -3.13269 0.00000 -0.00000 0.00015 0.00015 -3.13254 D35 3.13655 -0.00000 0.00002 -0.00004 -0.00002 3.13653 D36 0.00413 0.00000 0.00002 0.00005 0.00007 0.00420 D37 -3.13826 -0.00001 0.00010 -0.00058 -0.00048 -3.13873 D38 0.00256 -0.00000 -0.00023 0.00011 -0.00011 0.00244 D39 0.00161 -0.00001 0.00010 -0.00036 -0.00026 0.00135 D40 -3.14076 0.00000 -0.00023 0.00033 0.00010 -3.14066 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003256 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-3.753501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034717 0.013866 -0.004002 2 6 0 -0.024158 -0.000881 1.509500 3 6 0 1.189888 -0.049177 2.209740 4 6 0 1.198997 -0.070380 3.605373 5 6 0 -0.004430 -0.046041 4.314023 6 6 0 -1.217791 -0.000360 3.623630 7 6 0 -1.228488 0.022016 2.227922 8 1 0 -2.174828 0.066101 1.694679 9 1 0 -2.156483 0.022484 4.169468 10 1 0 0.003304 -0.060112 5.400136 11 1 0 2.145532 -0.102056 4.137046 12 1 0 2.128486 -0.062373 1.661579 13 6 0 -0.119940 -1.314640 -0.665533 14 7 0 -0.184620 -2.426483 -0.026900 15 1 0 -0.239771 -3.321737 -0.507321 16 1 0 -0.182091 -2.442973 0.993619 17 1 0 -0.127858 -1.368901 -1.751517 18 1 0 -0.872559 0.601822 -0.406977 19 1 0 0.862360 0.496858 -0.418648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513610 0.000000 3 C 2.530669 1.402347 0.000000 4 C 3.815329 2.427679 1.395823 0.000000 5 C 4.318546 2.804956 2.419589 1.396787 0.000000 6 C 3.815701 2.427819 2.792558 2.417871 1.396772 7 C 2.531133 1.402521 2.419492 2.792596 2.419663 8 H 2.732822 2.159666 3.405861 3.879700 3.403552 9 H 4.681859 3.409220 3.878642 3.403832 2.157990 10 H 5.404778 3.891184 3.403928 2.156609 1.086232 11 H 4.681368 3.409075 2.151873 1.086098 2.157961 12 H 2.731194 2.158886 1.087024 2.154611 3.403683 13 C 1.486545 2.542814 3.403563 4.639872 5.139908 14 N 2.445056 2.875729 3.541668 4.545220 4.954047 15 H 3.379589 3.891289 4.487314 5.436508 5.833602 16 H 2.655753 2.500978 3.015218 3.789177 4.099016 17 H 2.230366 3.537861 4.378320 5.669477 6.209345 18 H 1.100027 2.180806 3.394804 4.565320 4.843678 19 H 1.099982 2.179773 2.704413 4.077723 4.841925 6 7 8 9 10 6 C 0.000000 7 C 1.395928 0.000000 8 H 2.154342 1.087130 0.000000 9 H 1.086096 2.151924 2.475241 0.000000 10 H 2.156529 3.403968 4.300070 2.487176 0.000000 11 H 3.403804 3.878680 4.965778 4.303939 2.487227 12 H 3.879569 3.405457 4.305359 4.965648 4.300373 13 C 4.618389 3.374552 3.420469 5.414114 6.195269 14 N 4.503319 3.488413 3.624602 5.243585 5.923491 15 H 5.390066 4.431681 4.480032 6.060524 6.752431 16 H 3.735772 2.948664 3.279930 4.479143 5.012962 17 H 5.652704 4.356830 4.257415 6.411656 7.271607 18 H 4.089939 2.721314 2.529795 4.788313 5.909979 19 H 4.573211 3.406090 3.725079 5.512644 5.908167 11 12 13 14 15 11 H 0.000000 12 H 2.475844 0.000000 13 C 5.446787 3.469732 0.000000 14 N 5.307637 3.713548 1.283834 0.000000 15 H 6.134016 4.575611 2.016885 1.017509 0.000000 16 H 4.558383 3.384109 2.007432 1.020655 1.740221 17 H 6.438041 4.295035 1.087368 2.023859 2.318214 18 H 5.500224 3.704908 2.075117 3.128634 3.975525 19 H 4.770699 2.498631 2.075426 3.129785 3.975452 16 17 18 19 16 H 0.000000 17 H 2.948278 0.000000 18 H 3.421870 2.499223 0.000000 19 H 3.424614 2.497625 1.738130 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526782 0.089995 -1.047747 2 6 0 0.098478 0.044633 -0.548843 3 6 0 -0.585375 1.231231 -0.247336 4 6 0 -1.899986 1.188661 0.219899 5 6 0 -2.542456 -0.039529 0.392520 6 6 0 -1.867106 -1.225843 0.096661 7 6 0 -0.552752 -1.184839 -0.371750 8 1 0 -0.033678 -2.110151 -0.608838 9 1 0 -2.362930 -2.183538 0.225437 10 1 0 -3.566315 -0.071977 0.753849 11 1 0 -2.421563 2.114411 0.444738 12 1 0 -0.090445 2.189061 -0.385996 13 6 0 2.581923 0.009301 -0.003726 14 7 0 2.336145 -0.095466 1.252000 15 1 0 3.079895 -0.146292 1.944515 16 1 0 1.375312 -0.130738 1.594479 17 1 0 3.627596 0.040539 -0.300309 18 1 0 1.744736 -0.723558 -1.755339 19 1 0 1.737329 1.008850 -1.614612 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4214451 1.0813773 1.0093887 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.1905770063 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.526782 0.089995 -1.047747 2 C 2 1.9255 1.100 0.098478 0.044633 -0.548843 3 C 3 1.9255 1.100 -0.585375 1.231231 -0.247336 4 C 4 1.9255 1.100 -1.899986 1.188661 0.219899 5 C 5 1.9255 1.100 -2.542456 -0.039529 0.392520 6 C 6 1.9255 1.100 -1.867106 -1.225843 0.096661 7 C 7 1.9255 1.100 -0.552752 -1.184839 -0.371750 8 H 8 1.4430 1.100 -0.033678 -2.110151 -0.608838 9 H 9 1.4430 1.100 -2.362930 -2.183538 0.225437 10 H 10 1.4430 1.100 -3.566315 -0.071977 0.753849 11 H 11 1.4430 1.100 -2.421563 2.114411 0.444738 12 H 12 1.4430 1.100 -0.090445 2.189061 -0.385996 13 C 13 1.9255 1.100 2.581923 0.009301 -0.003726 14 N 14 1.8300 1.100 2.336145 -0.095466 1.252000 15 H 15 1.4430 1.100 3.079895 -0.146292 1.944515 16 H 16 1.4430 1.100 1.375312 -0.130738 1.594479 17 H 17 1.4430 1.100 3.627596 0.040539 -0.300309 18 H 18 1.4430 1.100 1.744736 -0.723558 -1.755339 19 H 19 1.4430 1.100 1.737329 1.008850 -1.614612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000614 -0.000040 0.000068 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1516 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1530 165. Error on total polarization charges = 0.00611 SCF Done: E(RB3LYP) = -365.462198788 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000016955 -0.000053415 -0.000000562 2 6 -0.000006344 0.000001845 -0.000001973 3 6 0.000002792 -0.000001308 -0.000006450 4 6 0.000004548 -0.000000098 -0.000005347 5 6 -0.000002451 0.000005672 -0.000001614 6 6 0.000005454 0.000013593 0.000001323 7 6 0.000004934 0.000008333 -0.000006827 8 1 0.000002981 0.000006366 -0.000000756 9 1 0.000000930 0.000014639 -0.000001732 10 1 0.000002230 0.000011889 -0.000001219 11 1 0.000001884 -0.000001662 -0.000000226 12 1 0.000001698 -0.000013097 -0.000000375 13 6 -0.000011195 0.000005366 0.000029284 14 7 -0.000010282 0.000018215 0.000001121 15 1 -0.000017084 -0.000018335 -0.000011481 16 1 -0.000001762 -0.000000915 0.000036962 17 1 0.000003369 -0.000007679 -0.000015157 18 1 -0.000000818 0.000006220 -0.000008152 19 1 0.000002161 0.000004370 -0.000006820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053415 RMS 0.000012096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031227 RMS 0.000006389 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.55D-07 DEPred=-3.75D-08 R=-9.47D+00 Trust test=-9.47D+00 RLast= 4.87D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00526 0.01522 0.01991 0.02080 Eigenvalues --- 0.02116 0.02122 0.02128 0.02130 0.02132 Eigenvalues --- 0.02167 0.02283 0.03862 0.04241 0.04506 Eigenvalues --- 0.06049 0.10641 0.13572 0.14983 0.15990 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16088 Eigenvalues --- 0.16897 0.21890 0.22013 0.22047 0.22611 Eigenvalues --- 0.23547 0.24997 0.30983 0.31840 0.33436 Eigenvalues --- 0.33982 0.35023 0.35088 0.35156 0.35188 Eigenvalues --- 0.35207 0.35235 0.38201 0.41764 0.41776 Eigenvalues --- 0.45534 0.45886 0.46063 0.46290 0.48257 Eigenvalues --- 0.85661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-8.97872033D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.12250 -0.13463 0.01082 0.00131 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86031 -0.00001 -0.00000 -0.00002 -0.00002 2.86029 R2 2.80916 -0.00003 0.00001 -0.00007 -0.00006 2.80910 R3 2.07875 0.00001 0.00000 0.00002 0.00003 2.07878 R4 2.07866 0.00001 -0.00001 0.00002 0.00001 2.07867 R5 2.65005 -0.00000 0.00000 -0.00000 -0.00000 2.65005 R6 2.65038 -0.00000 0.00000 -0.00001 -0.00001 2.65037 R7 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R8 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05418 R9 2.63955 0.00000 0.00000 0.00001 0.00001 2.63955 R10 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R11 2.63952 -0.00000 -0.00000 -0.00000 -0.00000 2.63951 R12 2.05268 0.00000 -0.00000 0.00000 0.00000 2.05268 R13 2.63792 0.00000 0.00000 0.00000 0.00000 2.63793 R14 2.05242 0.00000 -0.00000 0.00000 0.00000 2.05243 R15 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 R16 2.42610 -0.00001 0.00001 -0.00000 0.00001 2.42610 R17 2.05483 0.00002 -0.00001 0.00004 0.00003 2.05486 R18 1.92281 0.00002 0.00000 0.00003 0.00003 1.92285 R19 1.92876 0.00003 -0.00000 0.00005 0.00005 1.92881 A1 2.02269 -0.00001 0.00002 -0.00001 0.00000 2.02270 A2 1.95716 0.00000 -0.00001 -0.00002 -0.00003 1.95713 A3 1.95575 0.00000 0.00001 0.00002 0.00003 1.95578 A4 1.84521 0.00000 -0.00004 0.00001 -0.00003 1.84518 A5 1.84566 0.00001 -0.00001 0.00009 0.00008 1.84574 A6 1.82180 -0.00001 0.00003 -0.00009 -0.00006 1.82174 A7 2.10096 -0.00000 -0.00000 -0.00001 -0.00002 2.10094 A8 2.10140 0.00000 0.00000 0.00000 0.00001 2.10140 A9 2.08079 0.00000 -0.00000 0.00001 0.00001 2.08080 A10 2.10069 -0.00000 0.00000 -0.00001 -0.00001 2.10068 A11 2.08993 0.00000 0.00000 0.00001 0.00001 2.08994 A12 2.09254 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A13 2.09600 -0.00000 -0.00000 0.00000 0.00000 2.09600 A14 2.08931 0.00000 -0.00000 0.00001 0.00000 2.08931 A15 2.09787 -0.00000 0.00000 -0.00001 -0.00000 2.09787 A16 2.09236 0.00000 -0.00000 0.00000 0.00000 2.09236 A17 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09546 A18 2.09536 0.00000 0.00000 -0.00000 0.00000 2.09536 A19 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A20 2.09794 0.00000 -0.00000 0.00001 0.00000 2.09795 A21 2.08924 -0.00000 -0.00000 -0.00000 -0.00000 2.08924 A22 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A23 2.09081 0.00000 -0.00000 0.00000 0.00000 2.09081 A24 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A25 2.15974 -0.00000 0.00002 -0.00002 -0.00001 2.15973 A26 2.08227 -0.00000 -0.00001 0.00002 0.00000 2.08227 A27 2.04118 0.00001 -0.00000 0.00001 0.00000 2.04118 A28 2.12921 -0.00001 0.00001 -0.00006 -0.00005 2.12916 A29 2.10743 0.00001 0.00001 0.00001 0.00002 2.10745 A30 2.04655 0.00001 -0.00002 0.00005 0.00003 2.04658 D1 1.59689 0.00000 -0.00011 0.00001 -0.00010 1.59679 D2 -1.53513 0.00000 -0.00014 0.00008 -0.00006 -1.53520 D3 -2.56554 0.00000 -0.00016 -0.00000 -0.00017 -2.56570 D4 0.58563 0.00000 -0.00019 0.00007 -0.00013 0.58550 D5 -0.52332 -0.00001 -0.00013 -0.00012 -0.00024 -0.52356 D6 2.62784 -0.00001 -0.00016 -0.00004 -0.00020 2.62764 D7 0.00222 -0.00000 0.00015 -0.00002 0.00012 0.00234 D8 -3.13783 -0.00000 0.00012 -0.00002 0.00010 -3.13773 D9 -2.17728 0.00000 0.00018 0.00001 0.00019 -2.17709 D10 0.96586 0.00000 0.00016 0.00001 0.00017 0.96603 D11 2.18023 0.00000 0.00017 0.00006 0.00023 2.18046 D12 -0.95982 0.00000 0.00015 0.00007 0.00021 -0.95961 D13 -3.13527 0.00000 -0.00003 0.00005 0.00002 -3.13525 D14 0.01460 -0.00000 -0.00001 -0.00002 -0.00003 0.01457 D15 -0.00313 -0.00000 -0.00000 -0.00002 -0.00002 -0.00315 D16 -3.13645 -0.00000 0.00002 -0.00009 -0.00007 -3.13652 D17 3.13433 -0.00000 0.00002 -0.00004 -0.00002 3.13431 D18 -0.01651 0.00000 0.00001 0.00001 0.00002 -0.01649 D19 0.00219 0.00000 -0.00001 0.00003 0.00002 0.00221 D20 3.13454 0.00000 -0.00002 0.00008 0.00006 3.13460 D21 0.00207 0.00000 0.00001 0.00000 0.00001 0.00208 D22 -3.13549 -0.00000 0.00001 -0.00001 0.00000 -3.13549 D23 3.13538 0.00000 -0.00001 0.00007 0.00006 3.13544 D24 -0.00218 0.00000 -0.00001 0.00006 0.00005 -0.00213 D25 -0.00005 0.00000 -0.00000 0.00001 0.00001 -0.00004 D26 -3.13899 0.00000 0.00000 0.00000 0.00001 -3.13898 D27 3.13749 0.00000 -0.00001 0.00003 0.00002 3.13750 D28 -0.00145 0.00000 -0.00001 0.00002 0.00001 -0.00144 D29 -0.00088 -0.00000 -0.00000 -0.00001 -0.00001 -0.00089 D30 -3.13759 -0.00000 0.00001 -0.00005 -0.00005 -3.13764 D31 3.13806 -0.00000 -0.00001 0.00000 -0.00001 3.13805 D32 0.00134 -0.00000 0.00000 -0.00005 -0.00004 0.00130 D33 -0.00020 -0.00000 0.00001 -0.00001 -0.00000 -0.00021 D34 -3.13254 -0.00000 0.00002 -0.00007 -0.00005 -3.13259 D35 3.13653 0.00000 -0.00000 0.00003 0.00003 3.13657 D36 0.00420 -0.00000 0.00001 -0.00002 -0.00001 0.00419 D37 -3.13873 -0.00000 -0.00006 -0.00004 -0.00010 -3.13883 D38 0.00244 -0.00000 -0.00001 -0.00009 -0.00010 0.00234 D39 0.00135 -0.00000 -0.00003 -0.00004 -0.00008 0.00127 D40 -3.14066 -0.00001 0.00001 -0.00009 -0.00008 -3.14074 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-6.206966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3958 -DE/DX = 0.0 ! ! R8 R(3,12) 1.087 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0861 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2838 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0874 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0175 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0207 -DE/DX = 0.0 ! ! A1 A(2,1,13) 115.8918 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.1373 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.0564 -DE/DX = 0.0 ! ! A4 A(13,1,18) 105.7227 -DE/DX = 0.0 ! ! A5 A(13,1,19) 105.7484 -DE/DX = 0.0 ! ! A6 A(18,1,19) 104.3815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3761 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4011 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2206 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3605 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.7443 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8935 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0918 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7086 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8834 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0614 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0551 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0914 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2034 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7047 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3522 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7946 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8512 -DE/DX = 0.0 ! ! A25 A(1,13,14) 123.744 -DE/DX = 0.0 ! ! A26 A(1,13,17) 119.3051 -DE/DX = 0.0 ! ! A27 A(14,13,17) 116.9508 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.9946 -DE/DX = 0.0 ! ! A29 A(13,14,16) 120.7466 -DE/DX = 0.0 ! ! A30 A(15,14,16) 117.2588 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 91.4951 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -87.9567 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -146.9943 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 33.5539 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -29.9842 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 150.564 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 0.1272 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -179.7844 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -124.7487 -DE/DX = 0.0 ! ! D10 D(18,1,13,17) 55.3397 -DE/DX = 0.0 ! ! D11 D(19,1,13,14) 124.9179 -DE/DX = 0.0 ! ! D12 D(19,1,13,17) -54.9937 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.6375 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.8365 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.1792 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -179.7053 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.5838 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.9462 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.1257 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.5957 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.1188 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -179.6501 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 179.6442 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.1248 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.003 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -179.8509 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.7648 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.0831 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0503 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -179.7709 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.7975 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.077 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) -0.0117 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -179.4814 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.7102 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 0.2405 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -179.8362 -DE/DX = 0.0 ! ! D38 D(1,13,14,16) 0.1399 -DE/DX = 0.0 ! ! D39 D(17,13,14,15) 0.0774 -DE/DX = 0.0 ! ! D40 D(17,13,14,16) -179.9465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034717 0.013866 -0.004002 2 6 0 -0.024158 -0.000881 1.509500 3 6 0 1.189888 -0.049177 2.209740 4 6 0 1.198997 -0.070380 3.605373 5 6 0 -0.004430 -0.046041 4.314023 6 6 0 -1.217791 -0.000360 3.623630 7 6 0 -1.228488 0.022016 2.227922 8 1 0 -2.174828 0.066101 1.694679 9 1 0 -2.156483 0.022484 4.169468 10 1 0 0.003304 -0.060112 5.400136 11 1 0 2.145532 -0.102056 4.137046 12 1 0 2.128486 -0.062373 1.661579 13 6 0 -0.119940 -1.314640 -0.665533 14 7 0 -0.184620 -2.426483 -0.026900 15 1 0 -0.239771 -3.321737 -0.507321 16 1 0 -0.182091 -2.442973 0.993619 17 1 0 -0.127858 -1.368901 -1.751517 18 1 0 -0.872559 0.601822 -0.406977 19 1 0 0.862360 0.496858 -0.418648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513610 0.000000 3 C 2.530669 1.402347 0.000000 4 C 3.815329 2.427679 1.395823 0.000000 5 C 4.318546 2.804956 2.419589 1.396787 0.000000 6 C 3.815701 2.427819 2.792558 2.417871 1.396772 7 C 2.531133 1.402521 2.419492 2.792596 2.419663 8 H 2.732822 2.159666 3.405861 3.879700 3.403552 9 H 4.681859 3.409220 3.878642 3.403832 2.157990 10 H 5.404778 3.891184 3.403928 2.156609 1.086232 11 H 4.681368 3.409075 2.151873 1.086098 2.157961 12 H 2.731194 2.158886 1.087024 2.154611 3.403683 13 C 1.486545 2.542814 3.403563 4.639872 5.139908 14 N 2.445056 2.875729 3.541668 4.545220 4.954047 15 H 3.379589 3.891289 4.487314 5.436508 5.833602 16 H 2.655753 2.500978 3.015218 3.789177 4.099016 17 H 2.230366 3.537861 4.378320 5.669477 6.209345 18 H 1.100027 2.180806 3.394804 4.565320 4.843678 19 H 1.099982 2.179773 2.704413 4.077723 4.841925 6 7 8 9 10 6 C 0.000000 7 C 1.395928 0.000000 8 H 2.154342 1.087130 0.000000 9 H 1.086096 2.151924 2.475241 0.000000 10 H 2.156529 3.403968 4.300070 2.487176 0.000000 11 H 3.403804 3.878680 4.965778 4.303939 2.487227 12 H 3.879569 3.405457 4.305359 4.965648 4.300373 13 C 4.618389 3.374552 3.420469 5.414114 6.195269 14 N 4.503319 3.488413 3.624602 5.243585 5.923491 15 H 5.390066 4.431681 4.480032 6.060524 6.752431 16 H 3.735772 2.948664 3.279930 4.479143 5.012962 17 H 5.652704 4.356830 4.257415 6.411656 7.271607 18 H 4.089939 2.721314 2.529795 4.788313 5.909979 19 H 4.573211 3.406090 3.725079 5.512644 5.908167 11 12 13 14 15 11 H 0.000000 12 H 2.475844 0.000000 13 C 5.446787 3.469732 0.000000 14 N 5.307637 3.713548 1.283834 0.000000 15 H 6.134016 4.575611 2.016885 1.017509 0.000000 16 H 4.558383 3.384109 2.007432 1.020655 1.740221 17 H 6.438041 4.295035 1.087368 2.023859 2.318214 18 H 5.500224 3.704908 2.075117 3.128634 3.975525 19 H 4.770699 2.498631 2.075426 3.129785 3.975452 16 17 18 19 16 H 0.000000 17 H 2.948278 0.000000 18 H 3.421870 2.499223 0.000000 19 H 3.424614 2.497625 1.738130 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526782 0.089995 -1.047747 2 6 0 0.098478 0.044633 -0.548843 3 6 0 -0.585375 1.231231 -0.247336 4 6 0 -1.899986 1.188661 0.219899 5 6 0 -2.542456 -0.039529 0.392520 6 6 0 -1.867106 -1.225843 0.096661 7 6 0 -0.552752 -1.184839 -0.371750 8 1 0 -0.033678 -2.110151 -0.608838 9 1 0 -2.362930 -2.183538 0.225437 10 1 0 -3.566315 -0.071977 0.753849 11 1 0 -2.421563 2.114411 0.444738 12 1 0 -0.090445 2.189061 -0.385996 13 6 0 2.581923 0.009301 -0.003726 14 7 0 2.336145 -0.095466 1.252000 15 1 0 3.079895 -0.146292 1.944515 16 1 0 1.375312 -0.130738 1.594479 17 1 0 3.627596 0.040539 -0.300309 18 1 0 1.744736 -0.723558 -1.755339 19 1 0 1.737329 1.008850 -1.614612 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4214451 1.0813773 1.0093887 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.46191 -10.33556 -10.24171 -10.21994 -10.20574 Alpha occ. eigenvalues -- -10.20563 -10.20207 -10.20171 -10.20130 -1.03021 Alpha occ. eigenvalues -- -0.87405 -0.81966 -0.75729 -0.75114 -0.68488 Alpha occ. eigenvalues -- -0.62719 -0.61896 -0.60704 -0.55098 -0.51500 Alpha occ. eigenvalues -- -0.49330 -0.46908 -0.45999 -0.44634 -0.43071 Alpha occ. eigenvalues -- -0.42484 -0.39975 -0.37546 -0.35780 -0.35327 Alpha occ. eigenvalues -- -0.26488 -0.26424 Alpha virt. eigenvalues -- -0.09280 -0.02252 -0.01477 0.05303 0.07625 Alpha virt. eigenvalues -- 0.08869 0.11397 0.12129 0.13534 0.15548 Alpha virt. eigenvalues -- 0.15661 0.15903 0.18308 0.18666 0.19892 Alpha virt. eigenvalues -- 0.24415 0.28940 0.29682 0.31046 0.32932 Alpha virt. eigenvalues -- 0.36568 0.43459 0.47648 0.48684 0.50678 Alpha virt. eigenvalues -- 0.52254 0.52785 0.53535 0.55011 0.55193 Alpha virt. eigenvalues -- 0.58330 0.58764 0.59859 0.60159 0.60977 Alpha virt. eigenvalues -- 0.61472 0.62513 0.64548 0.65098 0.68663 Alpha virt. eigenvalues -- 0.68891 0.73761 0.79343 0.79635 0.81102 Alpha virt. eigenvalues -- 0.82898 0.83423 0.83668 0.84221 0.85901 Alpha virt. eigenvalues -- 0.86640 0.89128 0.90038 0.91358 0.94444 Alpha virt. eigenvalues -- 0.94585 0.98914 0.99645 1.10245 1.10934 Alpha virt. eigenvalues -- 1.14827 1.15239 1.19756 1.24254 1.25541 Alpha virt. eigenvalues -- 1.31624 1.39154 1.41606 1.41754 1.41974 Alpha virt. eigenvalues -- 1.45673 1.46504 1.48580 1.49820 1.51125 Alpha virt. eigenvalues -- 1.52222 1.71482 1.76782 1.77784 1.78821 Alpha virt. eigenvalues -- 1.82295 1.87767 1.89475 1.90239 1.95810 Alpha virt. eigenvalues -- 1.97924 1.99770 2.03724 2.09237 2.12440 Alpha virt. eigenvalues -- 2.12586 2.13782 2.16249 2.16391 2.24050 Alpha virt. eigenvalues -- 2.25613 2.29245 2.31598 2.34100 2.38727 Alpha virt. eigenvalues -- 2.41503 2.48246 2.55912 2.56304 2.64157 Alpha virt. eigenvalues -- 2.67459 2.70458 2.72288 2.72515 2.75709 Alpha virt. eigenvalues -- 2.84794 2.88650 3.03199 3.39272 3.73473 Alpha virt. eigenvalues -- 4.05116 4.08394 4.10148 4.16404 4.31437 Alpha virt. eigenvalues -- 4.32485 4.42054 4.68656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225832 0.335318 -0.054437 0.005895 0.000422 0.005817 2 C 0.335318 4.749942 0.541547 -0.024883 -0.034469 -0.024701 3 C -0.054437 0.541547 4.941237 0.530458 -0.037538 -0.044458 4 C 0.005895 -0.024883 0.530458 4.867396 0.544475 -0.027144 5 C 0.000422 -0.034469 -0.037538 0.544475 4.863486 0.544600 6 C 0.005817 -0.024701 -0.044458 -0.027144 0.544600 4.866481 7 C -0.056680 0.538559 -0.041059 -0.044621 -0.037518 0.530229 8 H -0.007628 -0.046179 0.005211 0.000287 0.004514 -0.038436 9 H -0.000178 0.003783 0.000740 0.004341 -0.040481 0.362387 10 H 0.000006 0.000601 0.004633 -0.041145 0.363743 -0.041110 11 H -0.000178 0.003809 -0.038298 0.362336 -0.040545 0.004339 12 H -0.007840 -0.045555 0.361629 -0.038689 0.004515 0.000282 13 C 0.357928 -0.044026 -0.002721 -0.000097 0.000018 -0.000083 14 N -0.045182 -0.011081 -0.000361 -0.000043 0.000027 -0.000069 15 H 0.003626 0.000250 0.000001 -0.000001 -0.000000 -0.000001 16 H -0.008101 0.018418 0.003534 -0.000079 -0.000195 -0.000009 17 H -0.028759 0.002645 -0.000031 0.000003 -0.000000 0.000003 18 H 0.357575 -0.026710 0.002564 -0.000111 0.000008 0.000094 19 H 0.357494 -0.027054 -0.001775 0.000101 0.000007 -0.000110 7 8 9 10 11 12 1 C -0.056680 -0.007628 -0.000178 0.000006 -0.000178 -0.007840 2 C 0.538559 -0.046179 0.003783 0.000601 0.003809 -0.045555 3 C -0.041059 0.005211 0.000740 0.004633 -0.038298 0.361629 4 C -0.044621 0.000287 0.004341 -0.041145 0.362336 -0.038689 5 C -0.037518 0.004514 -0.040481 0.363743 -0.040545 0.004515 6 C 0.530229 -0.038436 0.362387 -0.041110 0.004339 0.000282 7 C 4.947388 0.362115 -0.038358 0.004643 0.000739 0.005268 8 H 0.362115 0.558076 -0.005041 -0.000158 0.000015 -0.000151 9 H -0.038358 -0.005041 0.558302 -0.005097 -0.000164 0.000015 10 H 0.004643 -0.000158 -0.005097 0.560551 -0.005104 -0.000158 11 H 0.000739 0.000015 -0.000164 -0.005104 0.558431 -0.005044 12 H 0.005268 -0.000151 0.000015 -0.000158 -0.005044 0.558494 13 C -0.003040 0.000491 0.000001 0.000000 0.000001 0.000410 14 N -0.000700 0.000097 -0.000000 -0.000000 -0.000000 0.000073 15 H 0.000009 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H 0.004657 0.000013 -0.000001 -0.000000 -0.000001 0.000013 17 H -0.000025 -0.000038 -0.000000 0.000000 -0.000000 -0.000034 18 H -0.001839 0.003541 -0.000006 -0.000000 0.000002 0.000035 19 H 0.002787 0.000035 0.000002 -0.000000 -0.000006 0.003922 13 14 15 16 17 18 1 C 0.357928 -0.045182 0.003626 -0.008101 -0.028759 0.357575 2 C -0.044026 -0.011081 0.000250 0.018418 0.002645 -0.026710 3 C -0.002721 -0.000361 0.000001 0.003534 -0.000031 0.002564 4 C -0.000097 -0.000043 -0.000001 -0.000079 0.000003 -0.000111 5 C 0.000018 0.000027 -0.000000 -0.000195 -0.000000 0.000008 6 C -0.000083 -0.000069 -0.000001 -0.000009 0.000003 0.000094 7 C -0.003040 -0.000700 0.000009 0.004657 -0.000025 -0.001839 8 H 0.000491 0.000097 0.000000 0.000013 -0.000038 0.003541 9 H 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 -0.000006 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 0.000002 12 H 0.000410 0.000073 0.000000 0.000013 -0.000034 0.000035 13 C 4.709072 0.498849 -0.023037 -0.029481 0.364958 -0.031688 14 N 0.498849 6.552871 0.311447 0.294407 -0.038415 0.000578 15 H -0.023037 0.311447 0.288717 -0.015512 -0.004075 -0.000116 16 H -0.029481 0.294407 -0.015512 0.302521 0.003797 0.000335 17 H 0.364958 -0.038415 -0.004075 0.003797 0.428558 -0.000789 18 H -0.031688 0.000578 -0.000116 0.000335 -0.000789 0.469146 19 H -0.031026 0.000614 -0.000116 0.000313 -0.000889 -0.020132 19 1 C 0.357494 2 C -0.027054 3 C -0.001775 4 C 0.000101 5 C 0.000007 6 C -0.000110 7 C 0.002787 8 H 0.000035 9 H 0.000002 10 H -0.000000 11 H -0.000006 12 H 0.003922 13 C -0.031026 14 N 0.000614 15 H -0.000116 16 H 0.000313 17 H -0.000889 18 H -0.020132 19 H 0.468813 Mulliken charges: 1 1 C -0.440931 2 C 0.089786 3 C -0.170876 4 C -0.138480 5 C -0.135069 6 C -0.138111 7 C -0.172554 8 H 0.163235 9 H 0.159755 10 H 0.158597 11 H 0.159668 12 H 0.162814 13 C 0.233471 14 N -0.563111 15 H 0.438808 16 H 0.425369 17 H 0.273094 18 H 0.247514 19 H 0.247020 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053603 2 C 0.089786 3 C -0.008062 4 C 0.021189 5 C 0.023528 6 C 0.021644 7 C -0.009319 13 C 0.506565 14 N 0.301066 Electronic spatial extent (au): = 1229.9448 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.0392 Y= -0.1731 Z= 2.5613 Tot= 10.3622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2587 YY= -45.6787 ZZ= -43.1066 XY= -0.2897 XZ= 3.9236 YZ= -0.4579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.4227 YY= -10.9974 ZZ= -8.4253 XY= -0.2897 XZ= 3.9236 YZ= -0.4579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.6496 YYY= 0.2832 ZZZ= 17.8394 XYY= -0.7599 XXY= -1.6775 XXZ= 28.4995 XZZ= 33.8246 YZZ= -1.5302 YYZ= -1.1945 XYZ= -2.3731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.6019 YYYY= -276.7164 ZZZZ= -162.3419 XXXY= -3.5974 XXXZ= 51.7349 YYYX= 1.0526 YYYZ= 0.7202 ZZZX= 46.5037 ZZZY= -3.5447 XXYY= -218.4166 XXZZ= -154.5344 YYZZ= -85.4355 XXYZ= -4.3863 YYXZ= -5.5790 ZZXY= -4.1430 N-N= 4.121905770063D+02 E-N=-1.659078473083D+03 KE= 3.617415616739D+02 B after Tr= -0.007147 -0.011309 0.000907 Rot= 0.999998 0.001267 -0.001298 -0.000188 Ang= 0.21 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 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 N,13,B13,1,A12,2,D11,0 H,14,B14,13,A13,1,D12,0 H,14,B15,13,A14,1,D13,0 H,13,B16,1,A15,2,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.51360993 B2=1.40234745 B3=1.39582314 B4=1.39678726 B5=1.39677222 B6=1.40252057 B7=1.08712979 B8=1.08609558 B9=1.08623172 B10=1.08609804 B11=1.08702381 B12=1.48654471 B13=1.28383425 B14=1.01750888 B15=1.02065495 B16=1.08736779 B17=1.10002672 B18=1.09998205 A1=120.37608657 A2=120.36050828 A3=120.09177372 A4=119.88336587 A5=119.22058312 A6=119.79456847 A7=119.70465431 A8=120.06136772 A9=120.19919817 A10=119.89348016 A11=115.89179476 A12=123.74402226 A13=121.99461253 A14=120.7466219 A15=119.30510467 A16=112.13728517 A17=112.05638258 D1=-179.63746884 D2=0.11883817 D3=-0.00302971 D4=-0.17923119 D5=179.59568724 D6=179.71018103 D7=-179.85086331 D8=179.76478206 D9=179.64419226 D10=91.49506814 D11=0.12722867 D12=-179.83616593 D13=0.13993335 D14=-179.78439902 D15=-146.99433105 D16=-29.98421573 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C8H10N1(1+)\BESSELMAN\01-Jan -2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\C8H10N(+1) phenylacetaldehyde iminium in water\\1,1\C,-0.034 7174467,0.0138662764,-0.0040017223\C,-0.0241583907,-0.0008813691,1.509 4995276\C,1.1898880816,-0.0491772568,2.2097402369\C,1.1989969921,-0.07 03803166,3.6053726051\C,-0.0044302426,-0.0460413831,4.3140228454\C,-1. 2177905156,-0.0003601931,3.6236296855\C,-1.2284878388,0.0220160109,2.2 279215672\H,-2.1748281449,0.0661007121,1.6946789059\H,-2.1564825609,0. 0224844462,4.1694675573\H,0.0033039734,-0.0601124719,5.4001358828\H,2. 1455323307,-0.1020564333,4.137045834\H,2.1284858783,-0.0623728285,1.66 15789288\C,-0.1199404921,-1.3146400215,-0.6655326916\N,-0.1846201207,- 2.4264831539,-0.026899945\H,-0.2397709579,-3.3217365667,-0.5073206186\ H,-0.1820912368,-2.4429732355,0.9936186496\H,-0.1278576827,-1.36890145 55,-1.7515169123\H,-0.8725585283,0.6018220478,-0.4069770519\H,0.862360 2528,0.4968579155,-0.4186475728\\Version=ES64L-G16RevC.01\State=1-A\HF =-365.4621988\RMSD=3.162e-09\RMSF=1.210e-05\Dipole=-0.1605914,-2.22287 13,-3.4137221\Quadrupole=-8.163847,-2.3471153,10.5109624,0.6210009,0.6 54431,8.593274\PG=C01 [X(C8H10N1)]\\@ The archive entry for this job was punched. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 38 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 19.5 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 06:07:16 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" ---------------------------------------------- C8H10N(+1) phenylacetaldehyde iminium in water ---------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0347174467,0.0138662764,-0.0040017223 C,0,-0.0241583907,-0.0008813691,1.5094995276 C,0,1.1898880816,-0.0491772568,2.2097402369 C,0,1.1989969921,-0.0703803166,3.6053726051 C,0,-0.0044302426,-0.0460413831,4.3140228454 C,0,-1.2177905156,-0.0003601931,3.6236296855 C,0,-1.2284878388,0.0220160109,2.2279215672 H,0,-2.1748281449,0.0661007121,1.6946789059 H,0,-2.1564825609,0.0224844462,4.1694675573 H,0,0.0033039734,-0.0601124719,5.4001358828 H,0,2.1455323307,-0.1020564333,4.137045834 H,0,2.1284858783,-0.0623728285,1.6615789288 C,0,-0.1199404921,-1.3146400215,-0.6655326916 N,0,-0.1846201207,-2.4264831539,-0.026899945 H,0,-0.2397709579,-3.3217365667,-0.5073206186 H,0,-0.1820912368,-2.4429732355,0.9936186496 H,0,-0.1278576827,-1.3689014555,-1.7515169123 H,0,-0.8725585283,0.6018220478,-0.4069770519 H,0,0.8623602528,0.4968579155,-0.4186475728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.1 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4023 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4025 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3958 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.087 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3968 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0862 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3959 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0861 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.2838 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0175 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0207 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 115.8918 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 112.1373 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.0564 calculate D2E/DX2 analytically ! ! A4 A(13,1,18) 105.7227 calculate D2E/DX2 analytically ! ! A5 A(13,1,19) 105.7484 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 104.3815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3761 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4011 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2206 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3605 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.7443 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.8935 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0918 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7086 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1992 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8834 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0614 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.0551 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0914 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.2034 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7047 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.3522 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.7946 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.8512 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 123.744 calculate D2E/DX2 analytically ! ! A26 A(1,13,17) 119.3051 calculate D2E/DX2 analytically ! ! A27 A(14,13,17) 116.9508 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 121.9946 calculate D2E/DX2 analytically ! ! A29 A(13,14,16) 120.7466 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.2588 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 91.4951 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -87.9567 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -146.9943 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 33.5539 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -29.9842 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 150.564 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 0.1272 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,17) -179.7844 calculate D2E/DX2 analytically ! ! D9 D(18,1,13,14) -124.7487 calculate D2E/DX2 analytically ! ! D10 D(18,1,13,17) 55.3397 calculate D2E/DX2 analytically ! ! D11 D(19,1,13,14) 124.9179 calculate D2E/DX2 analytically ! ! D12 D(19,1,13,17) -54.9937 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.6375 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 0.8365 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -0.1792 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,12) -179.7053 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) 179.5838 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) -0.9462 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) 0.1257 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) 179.5957 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.1188 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -179.6501 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 179.6442 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,11) -0.1248 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.003 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) -179.8509 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 179.7648 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,10) -0.0831 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0503 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) -179.7709 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 179.7975 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) 0.077 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) -0.0117 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) -179.4814 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) 179.7102 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) 0.2405 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) -179.8362 calculate D2E/DX2 analytically ! ! D38 D(1,13,14,16) 0.1399 calculate D2E/DX2 analytically ! ! D39 D(17,13,14,15) 0.0774 calculate D2E/DX2 analytically ! ! D40 D(17,13,14,16) -179.9465 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034717 0.013866 -0.004002 2 6 0 -0.024158 -0.000881 1.509500 3 6 0 1.189888 -0.049177 2.209740 4 6 0 1.198997 -0.070380 3.605373 5 6 0 -0.004430 -0.046041 4.314023 6 6 0 -1.217791 -0.000360 3.623630 7 6 0 -1.228488 0.022016 2.227922 8 1 0 -2.174828 0.066101 1.694679 9 1 0 -2.156483 0.022484 4.169468 10 1 0 0.003304 -0.060112 5.400136 11 1 0 2.145532 -0.102056 4.137046 12 1 0 2.128486 -0.062373 1.661579 13 6 0 -0.119940 -1.314640 -0.665533 14 7 0 -0.184620 -2.426483 -0.026900 15 1 0 -0.239771 -3.321737 -0.507321 16 1 0 -0.182091 -2.442973 0.993619 17 1 0 -0.127858 -1.368901 -1.751517 18 1 0 -0.872559 0.601822 -0.406977 19 1 0 0.862360 0.496858 -0.418648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513610 0.000000 3 C 2.530669 1.402347 0.000000 4 C 3.815329 2.427679 1.395823 0.000000 5 C 4.318546 2.804956 2.419589 1.396787 0.000000 6 C 3.815701 2.427819 2.792558 2.417871 1.396772 7 C 2.531133 1.402521 2.419492 2.792596 2.419663 8 H 2.732822 2.159666 3.405861 3.879700 3.403552 9 H 4.681859 3.409220 3.878642 3.403832 2.157990 10 H 5.404778 3.891184 3.403928 2.156609 1.086232 11 H 4.681368 3.409075 2.151873 1.086098 2.157961 12 H 2.731194 2.158886 1.087024 2.154611 3.403683 13 C 1.486545 2.542814 3.403563 4.639872 5.139908 14 N 2.445056 2.875729 3.541668 4.545220 4.954047 15 H 3.379589 3.891289 4.487314 5.436508 5.833602 16 H 2.655753 2.500978 3.015218 3.789177 4.099016 17 H 2.230366 3.537861 4.378320 5.669477 6.209345 18 H 1.100027 2.180806 3.394804 4.565320 4.843678 19 H 1.099982 2.179773 2.704413 4.077723 4.841925 6 7 8 9 10 6 C 0.000000 7 C 1.395928 0.000000 8 H 2.154342 1.087130 0.000000 9 H 1.086096 2.151924 2.475241 0.000000 10 H 2.156529 3.403968 4.300070 2.487176 0.000000 11 H 3.403804 3.878680 4.965778 4.303939 2.487227 12 H 3.879569 3.405457 4.305359 4.965648 4.300373 13 C 4.618389 3.374552 3.420469 5.414114 6.195269 14 N 4.503319 3.488413 3.624602 5.243585 5.923491 15 H 5.390066 4.431681 4.480032 6.060524 6.752431 16 H 3.735772 2.948664 3.279930 4.479143 5.012962 17 H 5.652704 4.356830 4.257415 6.411656 7.271607 18 H 4.089939 2.721314 2.529795 4.788313 5.909979 19 H 4.573211 3.406090 3.725079 5.512644 5.908167 11 12 13 14 15 11 H 0.000000 12 H 2.475844 0.000000 13 C 5.446787 3.469732 0.000000 14 N 5.307637 3.713548 1.283834 0.000000 15 H 6.134016 4.575611 2.016885 1.017509 0.000000 16 H 4.558383 3.384109 2.007432 1.020655 1.740221 17 H 6.438041 4.295035 1.087368 2.023859 2.318214 18 H 5.500224 3.704908 2.075117 3.128634 3.975525 19 H 4.770699 2.498631 2.075426 3.129785 3.975452 16 17 18 19 16 H 0.000000 17 H 2.948278 0.000000 18 H 3.421870 2.499223 0.000000 19 H 3.424614 2.497625 1.738130 0.000000 Stoichiometry C8H10N(1+) Framework group C1[X(C8H10N)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526782 0.089995 -1.047747 2 6 0 0.098478 0.044633 -0.548843 3 6 0 -0.585375 1.231231 -0.247336 4 6 0 -1.899986 1.188661 0.219899 5 6 0 -2.542456 -0.039529 0.392520 6 6 0 -1.867106 -1.225843 0.096661 7 6 0 -0.552752 -1.184839 -0.371750 8 1 0 -0.033678 -2.110151 -0.608838 9 1 0 -2.362930 -2.183538 0.225437 10 1 0 -3.566315 -0.071977 0.753849 11 1 0 -2.421563 2.114411 0.444738 12 1 0 -0.090445 2.189061 -0.385996 13 6 0 2.581923 0.009301 -0.003726 14 7 0 2.336145 -0.095466 1.252000 15 1 0 3.079895 -0.146292 1.944515 16 1 0 1.375312 -0.130738 1.594479 17 1 0 3.627596 0.040539 -0.300309 18 1 0 1.744736 -0.723558 -1.755339 19 1 0 1.737329 1.008850 -1.614612 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4214451 1.0813773 1.0093887 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.1905770063 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.526782 0.089995 -1.047747 2 C 2 1.9255 1.100 0.098478 0.044633 -0.548843 3 C 3 1.9255 1.100 -0.585375 1.231231 -0.247336 4 C 4 1.9255 1.100 -1.899986 1.188661 0.219899 5 C 5 1.9255 1.100 -2.542456 -0.039529 0.392520 6 C 6 1.9255 1.100 -1.867106 -1.225843 0.096661 7 C 7 1.9255 1.100 -0.552752 -1.184839 -0.371750 8 H 8 1.4430 1.100 -0.033678 -2.110151 -0.608838 9 H 9 1.4430 1.100 -2.362930 -2.183538 0.225437 10 H 10 1.4430 1.100 -3.566315 -0.071977 0.753849 11 H 11 1.4430 1.100 -2.421563 2.114411 0.444738 12 H 12 1.4430 1.100 -0.090445 2.189061 -0.385996 13 C 13 1.9255 1.100 2.581923 0.009301 -0.003726 14 N 14 1.8300 1.100 2.336145 -0.095466 1.252000 15 H 15 1.4430 1.100 3.079895 -0.146292 1.944515 16 H 16 1.4430 1.100 1.375312 -0.130738 1.594479 17 H 17 1.4430 1.100 3.627596 0.040539 -0.300309 18 H 18 1.4430 1.100 1.744736 -0.723558 -1.755339 19 H 19 1.4430 1.100 1.737329 1.008850 -1.614612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/556631/Gau-2598.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1519 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1530 165. Error on total polarization charges = 0.00611 SCF Done: E(RB3LYP) = -365.462198788 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=84840012. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.56D-15 1.67D-09 XBig12= 1.00D+02 6.15D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.56D-15 1.67D-09 XBig12= 1.17D+01 6.29D-01. 57 vectors produced by pass 2 Test12= 6.56D-15 1.67D-09 XBig12= 6.57D-02 4.21D-02. 57 vectors produced by pass 3 Test12= 6.56D-15 1.67D-09 XBig12= 1.59D-04 2.03D-03. 57 vectors produced by pass 4 Test12= 6.56D-15 1.67D-09 XBig12= 1.29D-07 7.72D-05. 36 vectors produced by pass 5 Test12= 6.56D-15 1.67D-09 XBig12= 9.17D-11 1.72D-06. 3 vectors produced by pass 6 Test12= 6.56D-15 1.67D-09 XBig12= 5.56D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 324 with 60 vectors. Isotropic polarizability for W= 0.000000 104.28 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.46191 -10.33557 -10.24171 -10.21994 -10.20574 Alpha occ. eigenvalues -- -10.20563 -10.20207 -10.20171 -10.20130 -1.03021 Alpha occ. eigenvalues -- -0.87405 -0.81966 -0.75729 -0.75114 -0.68488 Alpha occ. eigenvalues -- -0.62719 -0.61896 -0.60704 -0.55098 -0.51500 Alpha occ. eigenvalues -- -0.49330 -0.46908 -0.45999 -0.44634 -0.43071 Alpha occ. eigenvalues -- -0.42484 -0.39975 -0.37546 -0.35780 -0.35327 Alpha occ. eigenvalues -- -0.26488 -0.26424 Alpha virt. eigenvalues -- -0.09280 -0.02252 -0.01477 0.05303 0.07625 Alpha virt. eigenvalues -- 0.08869 0.11397 0.12129 0.13534 0.15548 Alpha virt. eigenvalues -- 0.15661 0.15903 0.18308 0.18666 0.19892 Alpha virt. eigenvalues -- 0.24415 0.28940 0.29682 0.31046 0.32932 Alpha virt. eigenvalues -- 0.36568 0.43459 0.47648 0.48684 0.50678 Alpha virt. eigenvalues -- 0.52254 0.52785 0.53535 0.55011 0.55193 Alpha virt. eigenvalues -- 0.58330 0.58764 0.59859 0.60159 0.60977 Alpha virt. eigenvalues -- 0.61472 0.62513 0.64548 0.65098 0.68663 Alpha virt. eigenvalues -- 0.68891 0.73761 0.79343 0.79635 0.81102 Alpha virt. eigenvalues -- 0.82898 0.83423 0.83668 0.84221 0.85901 Alpha virt. eigenvalues -- 0.86640 0.89128 0.90038 0.91358 0.94444 Alpha virt. eigenvalues -- 0.94585 0.98914 0.99645 1.10245 1.10934 Alpha virt. eigenvalues -- 1.14827 1.15239 1.19756 1.24254 1.25541 Alpha virt. eigenvalues -- 1.31624 1.39154 1.41606 1.41754 1.41974 Alpha virt. eigenvalues -- 1.45673 1.46504 1.48580 1.49820 1.51125 Alpha virt. eigenvalues -- 1.52222 1.71482 1.76782 1.77784 1.78821 Alpha virt. eigenvalues -- 1.82295 1.87767 1.89475 1.90239 1.95810 Alpha virt. eigenvalues -- 1.97924 1.99770 2.03724 2.09237 2.12440 Alpha virt. eigenvalues -- 2.12586 2.13782 2.16249 2.16391 2.24050 Alpha virt. eigenvalues -- 2.25613 2.29245 2.31598 2.34100 2.38727 Alpha virt. eigenvalues -- 2.41503 2.48246 2.55912 2.56304 2.64157 Alpha virt. eigenvalues -- 2.67459 2.70458 2.72288 2.72515 2.75709 Alpha virt. eigenvalues -- 2.84794 2.88650 3.03199 3.39272 3.73473 Alpha virt. eigenvalues -- 4.05116 4.08394 4.10148 4.16404 4.31437 Alpha virt. eigenvalues -- 4.32485 4.42054 4.68656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225832 0.335318 -0.054437 0.005895 0.000422 0.005817 2 C 0.335318 4.749942 0.541547 -0.024883 -0.034469 -0.024701 3 C -0.054437 0.541547 4.941238 0.530458 -0.037538 -0.044458 4 C 0.005895 -0.024883 0.530458 4.867396 0.544475 -0.027144 5 C 0.000422 -0.034469 -0.037538 0.544475 4.863486 0.544600 6 C 0.005817 -0.024701 -0.044458 -0.027144 0.544600 4.866480 7 C -0.056680 0.538559 -0.041059 -0.044621 -0.037518 0.530229 8 H -0.007628 -0.046179 0.005211 0.000287 0.004514 -0.038436 9 H -0.000178 0.003783 0.000740 0.004341 -0.040481 0.362387 10 H 0.000006 0.000601 0.004633 -0.041145 0.363743 -0.041110 11 H -0.000178 0.003809 -0.038298 0.362336 -0.040545 0.004339 12 H -0.007840 -0.045555 0.361629 -0.038689 0.004515 0.000282 13 C 0.357927 -0.044026 -0.002721 -0.000097 0.000018 -0.000083 14 N -0.045182 -0.011081 -0.000361 -0.000043 0.000027 -0.000069 15 H 0.003626 0.000250 0.000001 -0.000001 -0.000000 -0.000001 16 H -0.008101 0.018418 0.003534 -0.000079 -0.000195 -0.000009 17 H -0.028759 0.002645 -0.000031 0.000003 -0.000000 0.000003 18 H 0.357575 -0.026710 0.002564 -0.000111 0.000008 0.000094 19 H 0.357494 -0.027054 -0.001775 0.000101 0.000007 -0.000110 7 8 9 10 11 12 1 C -0.056680 -0.007628 -0.000178 0.000006 -0.000178 -0.007840 2 C 0.538559 -0.046179 0.003783 0.000601 0.003809 -0.045555 3 C -0.041059 0.005211 0.000740 0.004633 -0.038298 0.361629 4 C -0.044621 0.000287 0.004341 -0.041145 0.362336 -0.038689 5 C -0.037518 0.004514 -0.040481 0.363743 -0.040545 0.004515 6 C 0.530229 -0.038436 0.362387 -0.041110 0.004339 0.000282 7 C 4.947387 0.362115 -0.038358 0.004643 0.000739 0.005268 8 H 0.362115 0.558076 -0.005041 -0.000158 0.000015 -0.000151 9 H -0.038358 -0.005041 0.558302 -0.005097 -0.000164 0.000015 10 H 0.004643 -0.000158 -0.005097 0.560551 -0.005104 -0.000158 11 H 0.000739 0.000015 -0.000164 -0.005104 0.558431 -0.005044 12 H 0.005268 -0.000151 0.000015 -0.000158 -0.005044 0.558493 13 C -0.003040 0.000491 0.000001 0.000000 0.000001 0.000410 14 N -0.000700 0.000097 -0.000000 -0.000000 -0.000000 0.000073 15 H 0.000009 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H 0.004657 0.000013 -0.000001 -0.000000 -0.000001 0.000013 17 H -0.000025 -0.000038 -0.000000 0.000000 -0.000000 -0.000034 18 H -0.001839 0.003541 -0.000006 -0.000000 0.000002 0.000035 19 H 0.002787 0.000035 0.000002 -0.000000 -0.000006 0.003922 13 14 15 16 17 18 1 C 0.357927 -0.045182 0.003626 -0.008101 -0.028759 0.357575 2 C -0.044026 -0.011081 0.000250 0.018418 0.002645 -0.026710 3 C -0.002721 -0.000361 0.000001 0.003534 -0.000031 0.002564 4 C -0.000097 -0.000043 -0.000001 -0.000079 0.000003 -0.000111 5 C 0.000018 0.000027 -0.000000 -0.000195 -0.000000 0.000008 6 C -0.000083 -0.000069 -0.000001 -0.000009 0.000003 0.000094 7 C -0.003040 -0.000700 0.000009 0.004657 -0.000025 -0.001839 8 H 0.000491 0.000097 0.000000 0.000013 -0.000038 0.003541 9 H 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 -0.000006 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 0.000002 12 H 0.000410 0.000073 0.000000 0.000013 -0.000034 0.000035 13 C 4.709073 0.498849 -0.023037 -0.029481 0.364958 -0.031688 14 N 0.498849 6.552870 0.311447 0.294407 -0.038415 0.000578 15 H -0.023037 0.311447 0.288717 -0.015512 -0.004075 -0.000116 16 H -0.029481 0.294407 -0.015512 0.302521 0.003797 0.000335 17 H 0.364958 -0.038415 -0.004075 0.003797 0.428558 -0.000789 18 H -0.031688 0.000578 -0.000116 0.000335 -0.000789 0.469146 19 H -0.031026 0.000614 -0.000116 0.000313 -0.000889 -0.020132 19 1 C 0.357494 2 C -0.027054 3 C -0.001775 4 C 0.000101 5 C 0.000007 6 C -0.000110 7 C 0.002787 8 H 0.000035 9 H 0.000002 10 H -0.000000 11 H -0.000006 12 H 0.003922 13 C -0.031026 14 N 0.000614 15 H -0.000116 16 H 0.000313 17 H -0.000889 18 H -0.020132 19 H 0.468813 Mulliken charges: 1 1 C -0.440931 2 C 0.089786 3 C -0.170876 4 C -0.138480 5 C -0.135069 6 C -0.138111 7 C -0.172554 8 H 0.163235 9 H 0.159755 10 H 0.158597 11 H 0.159669 12 H 0.162814 13 C 0.233470 14 N -0.563110 15 H 0.438808 16 H 0.425369 17 H 0.273094 18 H 0.247514 19 H 0.247021 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053603 2 C 0.089786 3 C -0.008062 4 C 0.021188 5 C 0.023528 6 C 0.021644 7 C -0.009319 13 C 0.506565 14 N 0.301067 APT charges: 1 1 C -0.011130 2 C -0.007881 3 C -0.042901 4 C -0.022439 5 C 0.006746 6 C -0.023557 7 C -0.046340 8 H 0.035305 9 H 0.028669 10 H 0.029302 11 H 0.028726 12 H 0.034146 13 C 0.630438 14 N -0.590305 15 H 0.363931 16 H 0.375197 17 H 0.094648 18 H 0.057417 19 H 0.060027 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.106313 2 C -0.007881 3 C -0.008754 4 C 0.006288 5 C 0.036048 6 C 0.005112 7 C -0.011035 13 C 0.725086 14 N 0.148823 Electronic spatial extent (au): = 1229.9448 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.0392 Y= -0.1731 Z= 2.5613 Tot= 10.3622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2587 YY= -45.6787 ZZ= -43.1066 XY= -0.2897 XZ= 3.9236 YZ= -0.4579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.4226 YY= -10.9974 ZZ= -8.4253 XY= -0.2897 XZ= 3.9236 YZ= -0.4579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.6496 YYY= 0.2832 ZZZ= 17.8394 XYY= -0.7599 XXY= -1.6775 XXZ= 28.4995 XZZ= 33.8246 YZZ= -1.5302 YYZ= -1.1945 XYZ= -2.3731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.6019 YYYY= -276.7164 ZZZZ= -162.3419 XXXY= -3.5974 XXXZ= 51.7349 YYYX= 1.0526 YYYZ= 0.7202 ZZZX= 46.5037 ZZZY= -3.5447 XXYY= -218.4166 XXZZ= -154.5344 YYZZ= -85.4355 XXYZ= -4.3863 YYXZ= -5.5790 ZZXY= -4.1430 N-N= 4.121905770063D+02 E-N=-1.659078474602D+03 KE= 3.617415619511D+02 Exact polarizability: 129.304 1.003 109.889 -20.053 0.904 73.657 Approx polarizability: 147.131 1.349 139.012 -27.183 1.175 92.403 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -12.4992 -0.0004 -0.0003 -0.0002 11.4092 16.4489 Low frequencies --- 33.8839 106.1142 151.5388 Diagonal vibrational polarizability: 29.0108255 140.9589046 16.4345785 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 -- 28.6133 106.0367 151.3930 Red. masses -- 3.5522 4.0342 1.9465 Frc consts -- 0.0017 0.0267 0.0263 IR Inten -- 3.9368 9.9267 0.1734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 -0.01 -0.04 0.01 0.08 -0.00 -0.03 0.00 2 6 -0.00 -0.09 -0.00 -0.01 0.00 0.17 -0.00 -0.06 0.01 3 6 0.10 -0.07 0.13 -0.05 0.00 0.10 0.03 -0.04 0.00 4 6 0.10 -0.01 0.14 -0.11 0.00 -0.07 0.03 0.02 -0.01 5 6 -0.00 0.02 -0.00 -0.14 0.00 -0.17 -0.02 0.04 -0.02 6 6 -0.10 0.00 -0.14 -0.09 0.00 -0.07 -0.05 0.01 0.00 7 6 -0.10 -0.05 -0.14 -0.03 0.00 0.11 -0.04 -0.04 0.02 8 1 -0.17 -0.07 -0.24 -0.01 0.00 0.15 -0.07 -0.06 0.03 9 1 -0.18 0.03 -0.25 -0.11 0.00 -0.14 -0.08 0.03 0.00 10 1 -0.00 0.07 -0.00 -0.20 0.00 -0.33 -0.02 0.07 -0.04 11 1 0.17 0.01 0.24 -0.14 0.00 -0.15 0.06 0.03 -0.03 12 1 0.17 -0.09 0.23 -0.04 0.00 0.14 0.07 -0.05 0.00 13 6 0.00 0.03 0.00 0.11 -0.04 -0.07 0.01 0.23 0.01 14 7 0.01 0.26 0.02 0.31 0.02 -0.03 0.03 -0.11 -0.02 15 1 0.01 0.37 0.03 0.42 -0.01 -0.15 0.04 0.04 -0.01 16 1 0.01 0.33 0.03 0.36 0.10 0.14 0.04 -0.53 -0.04 17 1 0.00 -0.03 -0.01 0.06 -0.13 -0.24 0.00 0.68 0.03 18 1 0.01 -0.26 0.12 -0.12 0.05 0.01 0.07 -0.17 0.18 19 1 -0.01 -0.24 -0.16 -0.08 0.03 0.10 -0.09 -0.14 -0.19 4 5 6 A A A Frequencies -- 253.8946 329.0022 416.0016 Red. masses -- 3.9125 1.8972 2.9440 Frc consts -- 0.1486 0.1210 0.3002 IR Inten -- 18.3411 4.4049 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 -0.00 0.15 0.01 0.00 0.01 0.00 2 6 -0.07 0.00 -0.13 0.00 -0.13 -0.00 0.00 -0.01 -0.00 3 6 -0.11 0.00 -0.20 0.05 -0.11 -0.03 0.07 -0.02 0.20 4 6 -0.04 -0.00 -0.02 0.06 0.01 -0.02 -0.07 0.01 -0.20 5 6 0.02 -0.01 0.19 -0.00 0.05 0.00 -0.00 0.00 0.00 6 6 -0.05 0.01 -0.02 -0.06 0.01 0.02 0.07 -0.01 0.20 7 6 -0.11 0.01 -0.20 -0.05 -0.11 0.02 -0.07 0.00 -0.20 8 1 -0.15 0.01 -0.28 -0.11 -0.15 0.05 -0.16 0.01 -0.43 9 1 -0.03 0.00 0.02 -0.13 0.05 0.04 0.14 -0.02 0.42 10 1 0.11 -0.02 0.45 -0.00 0.11 0.00 -0.00 0.00 0.00 11 1 -0.02 0.00 0.01 0.13 0.06 -0.03 -0.14 0.02 -0.42 12 1 -0.14 0.01 -0.29 0.11 -0.14 -0.06 0.16 -0.03 0.43 13 6 0.03 0.00 0.10 0.00 0.01 -0.00 0.00 -0.00 -0.00 14 7 0.22 -0.01 0.14 -0.01 0.02 -0.00 -0.00 0.00 -0.00 15 1 0.33 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.00 16 1 0.28 -0.03 0.31 -0.01 0.05 -0.01 -0.00 -0.00 -0.01 17 1 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.01 0.01 0.00 18 1 0.10 0.02 0.09 0.14 0.51 -0.34 -0.00 0.02 -0.01 19 1 0.08 0.00 0.11 -0.15 0.44 0.42 0.01 0.01 0.01 7 8 9 A A A Frequencies -- 457.8622 495.5601 588.2551 Red. masses -- 3.4627 3.8423 1.2167 Frc consts -- 0.4277 0.5559 0.2481 IR Inten -- 4.5704 14.3301 18.5147 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.00 0.02 -0.17 -0.01 0.10 -0.00 -0.09 -0.01 2 6 0.12 -0.00 0.13 0.00 -0.02 0.30 -0.00 0.02 0.00 3 6 -0.06 -0.04 -0.02 0.04 0.06 -0.02 -0.00 0.04 0.00 4 6 -0.09 -0.04 -0.04 0.03 0.06 -0.14 -0.01 -0.00 0.00 5 6 -0.09 -0.01 0.16 0.21 -0.00 0.12 0.00 -0.01 -0.00 6 6 -0.10 0.04 -0.05 0.03 -0.05 -0.14 0.01 -0.00 -0.00 7 6 -0.06 0.05 -0.01 0.04 -0.06 -0.03 0.00 0.04 0.00 8 1 -0.16 0.01 -0.09 0.05 0.01 -0.27 0.02 0.05 -0.01 9 1 -0.09 0.02 -0.19 -0.13 0.00 -0.35 0.03 -0.02 -0.01 10 1 -0.05 -0.02 0.27 0.26 -0.01 0.23 0.00 -0.02 -0.00 11 1 -0.09 -0.00 -0.17 -0.13 0.03 -0.36 -0.03 -0.02 0.01 12 1 -0.17 0.00 -0.11 0.05 0.02 -0.27 -0.02 0.05 0.01 13 6 0.25 0.00 -0.03 -0.09 0.00 -0.05 0.00 -0.09 -0.01 14 7 -0.08 0.01 -0.11 -0.03 0.00 -0.04 0.00 0.02 0.00 15 1 -0.34 -0.01 0.17 -0.00 0.01 -0.07 -0.01 0.63 0.06 16 1 -0.22 0.04 -0.48 -0.02 -0.00 0.01 0.00 -0.43 -0.04 17 1 0.30 -0.01 0.12 -0.11 0.01 -0.11 -0.00 0.34 0.03 18 1 0.09 -0.01 0.01 -0.28 -0.01 0.07 -0.07 0.18 -0.31 19 1 0.10 -0.00 -0.00 -0.27 -0.01 0.06 0.06 0.12 0.34 10 11 12 A A A Frequencies -- 633.8808 659.7544 716.1030 Red. masses -- 6.2520 3.5114 1.7579 Frc consts -- 1.4801 0.9005 0.5311 IR Inten -- 0.0166 5.4458 42.2853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 -0.04 -0.01 0.19 0.00 -0.00 0.02 2 6 0.00 -0.13 -0.01 -0.14 -0.00 0.02 -0.06 0.00 -0.10 3 6 -0.22 -0.20 0.07 -0.07 0.11 -0.09 0.01 0.02 0.07 4 6 -0.25 0.23 0.10 0.02 0.10 0.10 -0.05 0.03 -0.12 5 6 -0.00 0.14 0.01 0.10 0.01 -0.17 0.05 -0.00 0.05 6 6 0.24 0.25 -0.08 0.03 -0.11 0.09 -0.05 -0.02 -0.12 7 6 0.23 -0.19 -0.09 -0.06 -0.10 -0.10 0.01 -0.03 0.07 8 1 0.10 -0.27 -0.05 0.09 -0.04 -0.01 0.18 -0.04 0.47 9 1 0.11 0.32 -0.03 -0.00 -0.05 0.40 0.03 -0.02 0.21 10 1 0.00 -0.29 -0.01 0.11 0.00 -0.12 0.22 -0.02 0.52 11 1 -0.12 0.31 0.05 -0.01 0.01 0.40 0.03 -0.00 0.22 12 1 -0.10 -0.27 0.02 0.08 0.04 -0.01 0.18 -0.00 0.48 13 6 -0.00 -0.03 -0.00 0.19 0.00 -0.01 0.03 0.00 -0.00 14 7 0.00 -0.00 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.01 15 1 0.00 0.15 0.01 -0.26 -0.02 0.19 -0.03 -0.00 0.03 16 1 0.00 -0.08 -0.00 -0.14 0.05 -0.43 -0.02 0.01 -0.06 17 1 -0.00 0.06 0.01 0.18 -0.00 -0.05 0.03 -0.00 -0.01 18 1 -0.01 -0.06 -0.00 -0.09 -0.00 0.16 0.03 0.01 0.01 19 1 0.01 -0.06 -0.01 -0.09 -0.04 0.14 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 766.4942 833.1971 842.6347 Red. masses -- 2.2057 3.1673 1.2750 Frc consts -- 0.7635 1.2955 0.5334 IR Inten -- 21.3414 12.4850 243.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.08 -0.11 -0.02 0.27 -0.00 0.04 0.00 2 6 0.10 -0.01 0.12 -0.07 0.01 -0.19 -0.00 0.00 -0.00 3 6 0.01 -0.08 -0.09 0.05 -0.08 0.02 0.01 -0.01 0.01 4 6 0.05 -0.09 -0.02 0.07 -0.10 -0.02 0.01 -0.01 0.00 5 6 -0.11 0.00 -0.07 -0.04 -0.01 0.11 -0.00 0.00 0.00 6 6 0.04 0.10 -0.01 0.07 0.11 -0.01 -0.00 -0.00 -0.00 7 6 0.00 0.09 -0.09 0.05 0.08 0.03 -0.00 -0.00 -0.01 8 1 0.04 0.05 0.15 0.04 0.07 0.10 0.01 -0.01 0.05 9 1 0.32 0.01 0.43 0.07 0.06 -0.38 0.01 -0.00 0.03 10 1 0.07 -0.02 0.44 -0.20 0.01 -0.37 -0.00 0.01 -0.01 11 1 0.33 -0.05 0.43 0.06 -0.02 -0.39 -0.00 0.00 -0.05 12 1 0.04 -0.06 0.15 0.04 -0.07 0.09 -0.01 -0.01 -0.05 13 6 -0.06 0.00 -0.03 0.02 0.00 -0.03 -0.00 0.03 0.00 14 7 -0.02 0.00 -0.03 -0.00 0.01 -0.07 0.00 -0.14 -0.01 15 1 0.04 0.01 -0.09 -0.13 -0.03 0.06 -0.01 0.72 0.07 16 1 0.01 -0.01 0.05 -0.07 0.01 -0.27 -0.00 0.66 0.05 17 1 -0.08 0.01 -0.09 -0.04 0.01 -0.25 -0.00 0.01 -0.00 18 1 -0.11 -0.01 0.07 -0.06 0.01 0.24 -0.01 -0.03 0.08 19 1 -0.10 -0.01 0.06 -0.08 -0.05 0.23 0.01 -0.02 -0.08 16 17 18 A A A Frequencies -- 866.0632 931.3323 939.3945 Red. masses -- 1.2483 1.7370 1.8631 Frc consts -- 0.5517 0.8877 0.9687 IR Inten -- 2.1523 9.0205 4.4717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.01 0.21 0.01 0.13 -0.01 0.09 2 6 0.00 0.00 0.00 -0.00 0.03 0.00 0.06 -0.00 0.04 3 6 -0.03 -0.00 -0.08 -0.00 -0.05 -0.01 -0.03 0.03 -0.07 4 6 -0.02 0.00 -0.06 0.03 -0.02 -0.00 -0.03 0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.02 0.01 0.03 -0.00 0.06 6 6 0.02 -0.00 0.07 -0.03 -0.02 0.00 -0.03 -0.05 0.02 7 6 0.03 -0.01 0.07 0.00 -0.05 -0.01 -0.03 -0.02 -0.07 8 1 -0.17 0.02 -0.48 0.01 -0.07 0.06 0.13 -0.06 0.40 9 1 -0.16 0.02 -0.45 -0.07 0.01 0.06 -0.09 -0.02 -0.03 10 1 -0.00 0.01 -0.01 -0.01 0.09 -0.03 -0.14 0.02 -0.40 11 1 0.16 -0.02 0.44 0.07 0.02 -0.07 -0.10 0.03 -0.04 12 1 0.17 -0.02 0.49 0.02 -0.06 0.00 0.13 0.02 0.41 13 6 -0.00 -0.00 -0.00 0.01 -0.12 -0.01 -0.11 0.00 -0.05 14 7 0.00 -0.01 -0.00 0.00 0.04 0.01 -0.04 0.00 -0.07 15 1 -0.00 0.08 0.01 -0.01 0.34 0.04 0.17 0.03 -0.30 16 1 -0.00 0.04 0.00 0.00 -0.49 -0.04 0.06 -0.01 0.20 17 1 -0.00 -0.01 -0.00 0.01 -0.06 0.00 -0.13 0.01 -0.07 18 1 -0.01 -0.01 0.02 -0.30 -0.20 0.37 0.28 0.02 0.09 19 1 0.01 -0.01 -0.03 0.26 -0.13 -0.42 0.27 -0.03 0.10 19 20 21 A A A Frequencies -- 948.3814 982.0222 1013.0400 Red. masses -- 1.7050 1.3577 1.2726 Frc consts -- 0.9036 0.7714 0.7695 IR Inten -- 13.6401 0.1064 0.3216 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.12 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.03 0.01 0.08 0.03 -0.00 0.08 -0.01 -0.00 -0.03 4 6 -0.02 0.02 0.00 -0.03 0.00 -0.09 0.03 -0.00 0.07 5 6 -0.03 0.00 -0.08 0.00 0.00 0.00 -0.03 0.00 -0.09 6 6 -0.02 -0.03 0.00 0.03 -0.01 0.09 0.03 -0.00 0.07 7 6 0.03 -0.03 0.07 -0.03 0.00 -0.08 -0.01 0.01 -0.03 8 1 -0.16 -0.01 -0.43 0.16 -0.02 0.45 0.08 -0.01 0.25 9 1 -0.04 -0.02 0.04 -0.17 0.02 -0.48 -0.17 0.02 -0.47 10 1 0.15 -0.02 0.44 -0.01 0.00 -0.01 0.20 -0.03 0.56 11 1 -0.02 0.01 0.05 0.17 -0.02 0.49 -0.17 0.02 -0.47 12 1 -0.16 0.04 -0.44 -0.15 0.01 -0.43 0.08 -0.01 0.23 13 6 -0.08 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 7 -0.02 0.01 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.09 0.05 -0.19 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.03 -0.04 0.06 0.00 -0.01 0.00 0.00 -0.00 0.01 17 1 -0.12 0.00 -0.14 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.27 0.00 0.17 -0.01 -0.00 0.00 -0.01 0.00 -0.01 19 1 0.29 -0.04 0.11 0.01 -0.00 -0.01 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1017.3693 1056.7327 1101.4589 Red. masses -- 6.2345 2.2484 1.1799 Frc consts -- 3.8020 1.4793 0.8434 IR Inten -- 1.6784 2.8750 11.4238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.00 0.02 -0.03 -0.00 0.02 -0.00 0.04 -0.00 3 6 0.17 0.36 -0.05 -0.05 0.06 0.02 -0.04 -0.03 0.01 4 6 0.03 -0.07 -0.01 0.03 -0.19 -0.02 0.02 -0.03 -0.01 5 6 -0.36 -0.01 0.12 0.14 0.00 -0.05 -0.00 0.04 0.00 6 6 0.03 0.07 -0.00 0.02 0.19 0.00 -0.02 -0.03 0.01 7 6 0.18 -0.35 -0.09 -0.05 -0.06 0.01 0.04 -0.03 -0.01 8 1 0.16 -0.39 -0.04 -0.32 -0.24 0.11 0.15 0.04 -0.06 9 1 -0.02 0.07 -0.03 -0.29 0.39 0.13 -0.12 0.02 0.04 10 1 -0.36 -0.01 0.16 0.15 0.00 -0.06 -0.00 0.23 0.01 11 1 -0.01 -0.07 -0.03 -0.29 -0.41 0.09 0.12 0.03 -0.04 12 1 0.15 0.39 -0.00 -0.33 0.21 0.12 -0.15 0.03 0.05 13 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.07 -0.01 14 7 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 15 1 -0.02 -0.01 0.04 0.03 0.00 -0.05 0.01 -0.30 -0.04 16 1 -0.01 0.01 -0.03 0.01 -0.00 0.04 0.00 0.37 0.04 17 1 0.01 0.00 0.01 0.00 0.00 0.03 -0.00 0.69 0.07 18 1 -0.02 0.01 -0.02 0.07 0.00 0.00 -0.26 -0.01 -0.06 19 1 -0.01 -0.00 -0.01 0.06 0.00 0.00 0.25 -0.02 0.05 25 26 27 A A A Frequencies -- 1117.7445 1162.9383 1191.0565 Red. masses -- 1.4615 1.2973 1.0952 Frc consts -- 1.0758 1.0338 0.9154 IR Inten -- 2.5087 45.8889 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.00 0.02 -0.00 0.03 -0.00 -0.00 -0.00 2 6 0.00 0.04 0.00 -0.07 -0.00 -0.01 0.00 -0.01 -0.00 3 6 -0.09 -0.03 0.03 -0.00 -0.00 0.01 0.00 -0.01 -0.00 4 6 0.05 -0.05 -0.02 0.02 -0.01 -0.01 -0.04 -0.02 0.01 5 6 -0.00 0.07 0.00 -0.01 0.00 0.00 -0.00 0.06 0.00 6 6 -0.05 -0.05 0.01 0.02 0.01 -0.01 0.04 -0.02 -0.01 7 6 0.09 -0.03 -0.03 0.00 0.00 0.01 -0.00 -0.01 0.00 8 1 0.38 0.15 -0.12 0.05 0.05 -0.05 -0.13 -0.09 0.04 9 1 -0.22 0.04 0.08 0.06 -0.01 -0.02 0.40 -0.23 -0.15 10 1 -0.01 0.47 0.02 -0.01 0.00 0.01 -0.01 0.67 0.03 11 1 0.21 0.05 -0.07 0.06 0.01 -0.02 -0.40 -0.26 0.13 12 1 -0.38 0.13 0.14 0.05 -0.04 -0.05 0.14 -0.08 -0.05 13 6 -0.00 0.07 0.01 0.09 0.01 -0.00 0.00 0.00 0.00 14 7 0.00 -0.01 -0.00 -0.08 0.00 -0.05 0.00 -0.00 0.00 15 1 -0.01 0.13 0.02 0.29 0.06 -0.45 -0.00 0.00 0.00 16 1 -0.00 -0.17 -0.03 0.12 -0.05 0.50 0.00 -0.01 -0.00 17 1 -0.00 -0.44 -0.05 0.24 -0.07 0.50 0.00 -0.02 -0.00 18 1 0.11 0.03 -0.06 -0.20 0.01 -0.05 -0.01 0.00 -0.01 19 1 -0.09 0.02 0.06 -0.19 -0.00 -0.04 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1212.5375 1225.7643 1230.2575 Red. masses -- 1.1584 2.1006 1.3070 Frc consts -- 1.0034 1.8595 1.1655 IR Inten -- 0.1864 2.3611 1.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 -0.02 0.06 0.02 -0.04 -0.02 2 6 -0.02 -0.00 0.01 0.24 0.03 -0.12 -0.05 0.07 0.03 3 6 -0.05 0.03 0.02 0.04 0.00 -0.01 0.01 -0.03 -0.01 4 6 0.05 0.02 -0.02 -0.06 0.05 0.02 -0.00 -0.02 0.00 5 6 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.01 0.00 6 6 0.05 -0.02 -0.02 -0.05 -0.06 0.01 0.03 0.00 -0.01 7 6 -0.05 -0.03 0.02 0.02 -0.02 -0.01 -0.03 -0.03 0.01 8 1 -0.38 -0.24 0.13 -0.35 -0.27 0.10 -0.09 -0.07 0.03 9 1 0.43 -0.23 -0.16 -0.19 0.01 0.07 0.00 0.02 0.00 10 1 0.01 0.01 -0.00 0.01 -0.03 -0.00 -0.00 -0.08 -0.00 11 1 0.42 0.26 -0.14 -0.16 -0.01 0.05 0.10 0.04 -0.03 12 1 -0.40 0.22 0.15 -0.27 0.19 0.09 0.20 -0.14 -0.07 13 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.01 0.11 0.01 14 7 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.02 -0.00 15 1 0.00 0.00 -0.00 0.05 -0.00 -0.07 -0.01 -0.03 0.02 16 1 -0.00 -0.00 -0.01 0.01 -0.02 0.09 -0.00 -0.02 -0.03 17 1 0.00 0.01 0.01 0.02 -0.11 0.00 -0.01 -0.29 -0.04 18 1 0.06 -0.01 0.02 -0.64 -0.02 -0.09 -0.49 0.02 -0.21 19 1 0.03 0.01 0.01 -0.24 0.02 0.06 0.68 -0.02 0.21 31 32 33 A A A Frequencies -- 1356.7045 1373.0850 1385.5839 Red. masses -- 5.1529 1.2907 1.4425 Frc consts -- 5.5882 1.4338 1.6317 IR Inten -- 1.9734 0.9476 42.8012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.16 -0.01 0.06 2 6 0.00 0.29 0.02 -0.01 -0.08 -0.00 -0.05 0.01 -0.00 3 6 0.20 -0.11 -0.07 0.07 -0.02 -0.02 -0.02 0.01 0.01 4 6 -0.20 -0.13 0.07 0.01 0.02 -0.00 0.00 -0.02 -0.00 5 6 -0.00 0.23 0.01 -0.00 0.07 0.00 0.00 -0.00 -0.00 6 6 0.20 -0.12 -0.08 -0.01 0.02 0.00 0.02 0.01 -0.00 7 6 -0.19 -0.12 0.06 -0.07 -0.03 0.02 -0.01 -0.01 0.01 8 1 0.06 0.04 -0.02 0.43 0.30 -0.14 -0.00 0.00 -0.02 9 1 -0.25 0.13 0.10 0.29 -0.15 -0.11 0.01 0.01 -0.00 10 1 0.00 -0.20 -0.01 0.00 -0.31 -0.02 0.00 0.04 -0.00 11 1 0.23 0.14 -0.08 -0.28 -0.16 0.09 0.10 0.04 -0.03 12 1 -0.07 0.04 0.03 -0.43 0.26 0.16 0.10 -0.06 -0.06 13 6 0.01 -0.03 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.03 14 7 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.05 15 1 0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.08 16 1 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.05 17 1 0.01 0.07 0.03 -0.02 -0.03 -0.05 -0.15 0.04 -0.44 18 1 0.47 0.01 0.08 -0.21 0.01 -0.06 -0.35 0.23 -0.38 19 1 -0.40 0.04 -0.02 0.13 -0.03 -0.03 -0.43 -0.16 -0.42 34 35 36 A A A Frequencies -- 1427.9211 1444.2772 1499.6976 Red. masses -- 1.5866 1.1496 2.1841 Frc consts -- 1.9060 1.4128 2.8943 IR Inten -- 25.7426 47.5983 9.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.00 0.01 0.07 0.01 -0.07 -0.00 0.03 0.00 2 6 -0.02 0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.17 -0.01 3 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.09 0.06 -0.03 4 6 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.13 0.01 0.05 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.13 -0.01 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.13 0.01 -0.05 7 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.09 0.05 0.03 8 1 0.02 0.02 -0.02 0.04 0.02 -0.01 0.13 0.21 -0.04 9 1 0.01 0.00 -0.00 0.02 -0.00 -0.01 -0.28 0.26 0.11 10 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.63 0.03 11 1 0.02 0.01 -0.01 0.02 0.00 -0.01 0.26 0.28 -0.08 12 1 0.03 -0.02 -0.02 0.04 -0.02 -0.01 -0.14 0.21 0.06 13 6 -0.15 -0.00 0.02 0.03 -0.00 0.02 0.00 0.01 -0.00 14 7 0.10 0.01 -0.06 -0.03 -0.00 0.01 -0.00 -0.00 0.00 15 1 -0.05 -0.01 0.10 0.05 0.01 -0.08 -0.00 -0.00 0.00 16 1 -0.04 0.04 -0.46 -0.01 -0.01 0.10 0.00 -0.01 0.00 17 1 0.02 -0.06 0.68 -0.09 0.03 -0.42 0.00 -0.03 -0.00 18 1 -0.30 -0.16 0.09 -0.22 -0.44 0.38 -0.16 -0.02 0.01 19 1 -0.31 0.14 0.11 -0.23 0.37 0.45 0.18 -0.01 -0.00 37 38 39 A A A Frequencies -- 1545.0845 1600.5068 1640.9450 Red. masses -- 2.2109 1.3519 5.4600 Frc consts -- 3.1098 2.0404 8.6623 IR Inten -- 12.3112 18.5124 1.8849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.01 -0.02 0.00 -0.02 -0.00 0.03 0.00 2 6 0.13 0.00 -0.05 0.00 0.00 0.00 0.00 -0.30 -0.01 3 6 -0.06 0.10 0.03 -0.01 -0.00 0.00 -0.09 0.18 0.04 4 6 -0.11 -0.11 0.03 0.02 0.01 -0.01 -0.06 -0.21 0.01 5 6 0.10 0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.36 0.02 6 6 -0.11 0.10 0.04 0.02 -0.01 -0.01 0.07 -0.20 -0.03 7 6 -0.06 -0.10 0.02 -0.01 0.00 0.00 0.09 0.19 -0.02 8 1 0.39 0.18 -0.13 -0.00 0.00 0.01 -0.29 -0.04 0.10 9 1 0.41 -0.18 -0.16 -0.03 0.02 0.01 -0.23 -0.06 0.08 10 1 0.12 0.01 -0.04 -0.01 0.00 0.00 0.01 -0.50 -0.03 11 1 0.41 0.21 -0.14 -0.03 -0.02 0.01 0.23 -0.04 -0.08 12 1 0.40 -0.15 -0.14 -0.01 -0.00 0.01 0.28 -0.02 -0.10 13 6 0.00 -0.00 0.02 0.02 -0.01 0.17 0.00 0.00 0.00 14 7 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 0.00 15 1 0.05 0.01 -0.06 0.47 0.05 -0.56 0.01 0.00 -0.01 16 1 -0.02 0.00 -0.04 -0.21 0.05 -0.56 -0.00 -0.01 -0.01 17 1 -0.00 -0.00 0.01 -0.10 0.01 -0.19 -0.00 -0.02 -0.00 18 1 -0.01 0.01 0.01 0.01 0.08 -0.09 -0.14 -0.01 0.01 19 1 -0.01 -0.01 0.00 0.00 -0.06 -0.11 0.15 -0.02 -0.01 40 41 42 A A A Frequencies -- 1661.4265 1766.0167 3043.6890 Red. masses -- 5.3450 2.8823 1.0626 Frc consts -- 8.6928 5.2963 5.8000 IR Inten -- 0.6464 221.7144 21.6152 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.01 0.07 2 6 -0.20 -0.00 0.07 -0.00 -0.00 0.01 0.00 -0.00 -0.00 3 6 0.27 -0.08 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.25 -0.07 0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.13 0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.25 0.06 0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.27 0.09 -0.09 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.29 -0.27 0.09 -0.00 -0.01 0.00 -0.00 0.00 0.00 9 1 0.21 -0.22 -0.09 0.01 -0.00 -0.00 0.00 0.00 0.00 10 1 0.14 0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 0.20 0.23 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.30 0.25 0.12 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.01 -0.00 0.02 -0.01 -0.02 0.29 0.00 -0.00 0.00 14 7 -0.00 -0.00 0.00 0.04 0.02 -0.26 0.00 0.00 -0.00 15 1 0.10 0.01 -0.11 -0.49 -0.03 0.29 -0.01 0.00 -0.01 16 1 -0.05 0.01 -0.13 0.34 -0.04 0.53 0.01 0.00 -0.00 17 1 -0.02 0.00 -0.06 -0.19 0.02 -0.22 -0.02 -0.00 0.01 18 1 0.01 0.00 -0.02 -0.03 0.08 -0.10 0.12 -0.51 -0.43 19 1 0.01 -0.00 -0.02 -0.03 -0.06 -0.11 0.13 0.62 -0.37 43 44 45 A A A Frequencies -- 3071.0801 3190.2737 3191.8922 Red. masses -- 1.0975 1.0869 1.0886 Frc consts -- 6.0989 6.5175 6.5343 IR Inten -- 0.5268 5.9592 4.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.02 0.04 -0.00 -0.03 -0.05 0.01 4 6 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.03 -0.00 0.01 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.02 0.03 -0.00 0.01 0.02 -0.00 7 6 -0.00 0.00 0.00 0.02 -0.04 -0.01 0.03 -0.04 -0.01 8 1 0.00 -0.00 -0.00 -0.27 0.49 0.13 -0.29 0.52 0.13 9 1 0.00 0.00 -0.00 -0.19 -0.36 0.05 -0.11 -0.22 0.03 10 1 -0.00 0.00 0.00 0.32 0.01 -0.11 -0.03 -0.00 0.01 11 1 -0.00 0.00 0.00 -0.18 0.32 0.08 0.15 -0.27 -0.06 12 1 -0.00 -0.00 0.00 -0.22 -0.43 0.06 0.31 0.60 -0.09 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 7 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 -0.13 0.54 0.49 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.12 0.55 -0.36 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 3200.6487 3210.0425 3219.3192 Red. masses -- 1.0905 1.0941 1.0980 Frc consts -- 6.5816 6.6427 6.7050 IR Inten -- 12.6470 41.6354 19.4027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 4 6 0.01 -0.02 -0.01 0.03 -0.05 -0.01 -0.02 0.04 0.01 5 6 -0.06 -0.00 0.02 -0.00 0.00 0.00 -0.05 -0.00 0.02 6 6 0.01 0.02 -0.00 -0.03 -0.05 0.01 -0.02 -0.04 0.01 7 6 -0.02 0.03 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.00 8 1 0.20 -0.35 -0.09 -0.13 0.24 0.06 -0.09 0.16 0.04 9 1 -0.12 -0.23 0.03 0.30 0.57 -0.08 0.24 0.46 -0.06 10 1 0.67 0.02 -0.24 0.00 -0.00 -0.00 0.57 0.02 -0.20 11 1 -0.12 0.21 0.05 -0.31 0.55 0.13 0.25 -0.45 -0.11 12 1 0.19 0.37 -0.05 0.13 0.25 -0.04 -0.09 -0.17 0.03 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 7 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 3232.4716 3502.3588 3625.0153 Red. masses -- 1.0950 1.0535 1.1012 Frc consts -- 6.7413 7.6138 8.5259 IR Inten -- 0.7730 151.2777 257.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 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 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.08 -0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 7 0.00 0.00 -0.00 -0.03 -0.00 0.05 -0.08 0.00 -0.03 15 1 -0.01 0.00 -0.01 -0.35 0.02 -0.32 0.65 -0.04 0.60 16 1 -0.01 0.00 -0.00 0.83 0.03 -0.30 0.43 0.02 -0.16 17 1 0.96 0.03 -0.27 0.01 0.00 -0.01 0.02 0.00 -0.01 18 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 19 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 120.08132 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 527.479216 1668.928380 1787.954641 X 0.999964 0.000539 -0.008489 Y -0.000547 0.999999 -0.000936 Z 0.008488 0.000941 0.999964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16420 0.05190 0.04844 Rotational constants (GHZ): 3.42145 1.08138 1.00939 Zero-point vibrational energy 433423.9 (Joules/Mol) 103.59080 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.17 152.56 217.82 365.30 473.36 (Kelvin) 598.53 658.76 713.00 846.37 912.01 949.24 1030.31 1102.81 1198.78 1212.36 1246.07 1339.98 1351.58 1364.51 1412.91 1457.54 1463.77 1520.40 1584.75 1608.19 1673.21 1713.66 1744.57 1763.60 1770.07 1952.00 1975.56 1993.55 2054.46 2077.99 2157.73 2223.03 2302.77 2360.95 2390.42 2540.90 4379.19 4418.60 4590.09 4592.42 4605.02 4618.54 4631.88 4650.81 5039.11 5215.59 Zero-point correction= 0.165082 (Hartree/Particle) Thermal correction to Energy= 0.173101 Thermal correction to Enthalpy= 0.174046 Thermal correction to Gibbs Free Energy= 0.131391 Sum of electronic and zero-point Energies= -365.297116 Sum of electronic and thermal Energies= -365.289097 Sum of electronic and thermal Enthalpies= -365.288153 Sum of electronic and thermal Free Energies= -365.330808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.623 30.549 89.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.844 Vibrational 106.845 24.587 20.667 Vibration 1 0.593 1.984 5.923 Vibration 2 0.605 1.944 3.340 Vibration 3 0.619 1.901 2.655 Vibration 4 0.665 1.756 1.703 Vibration 5 0.712 1.618 1.265 Vibration 6 0.779 1.435 0.906 Vibration 7 0.816 1.344 0.772 Vibration 8 0.851 1.260 0.669 Vibration 9 0.945 1.057 0.470 Q Log10(Q) Ln(Q) Total Bot 0.366910D-60 -60.435441 -139.157745 Total V=0 0.314155D+16 15.497144 35.683493 Vib (Bot) 0.157960D-73 -73.801453 -169.934126 Vib (Bot) 1 0.723650D+01 0.859529 1.979138 Vib (Bot) 2 0.193311D+01 0.286257 0.659132 Vib (Bot) 3 0.133881D+01 0.126720 0.291783 Vib (Bot) 4 0.767283D+00 -0.115044 -0.264900 Vib (Bot) 5 0.568265D+00 -0.245449 -0.565167 Vib (Bot) 6 0.423374D+00 -0.373276 -0.859500 Vib (Bot) 7 0.372139D+00 -0.429295 -0.988489 Vib (Bot) 8 0.332955D+00 -0.477614 -1.099747 Vib (Bot) 9 0.256896D+00 -0.590243 -1.359085 Vib (V=0) 0.135248D+03 2.131132 4.907112 Vib (V=0) 1 0.775376D+01 0.889512 2.048177 Vib (V=0) 2 0.249673D+01 0.397372 0.914982 Vib (V=0) 3 0.192913D+01 0.285362 0.657071 Vib (V=0) 4 0.141582D+01 0.151008 0.347708 Vib (V=0) 5 0.125692D+01 0.099307 0.228663 Vib (V=0) 6 0.115517D+01 0.062645 0.144246 Vib (V=0) 7 0.112329D+01 0.050491 0.116259 Vib (V=0) 8 0.110072D+01 0.041675 0.095961 Vib (V=0) 9 0.106213D+01 0.026180 0.060281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517210D+08 7.713667 17.761375 Rotational 0.449102D+06 5.652345 13.015006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016965 -0.000053352 -0.000000516 2 6 -0.000006426 0.000001844 -0.000001972 3 6 0.000002808 -0.000001307 -0.000006548 4 6 0.000004590 -0.000000100 -0.000005279 5 6 -0.000002539 0.000005674 -0.000001581 6 6 0.000005459 0.000013593 0.000001280 7 6 0.000004971 0.000008330 -0.000006804 8 1 0.000002990 0.000006366 -0.000000753 9 1 0.000000941 0.000014639 -0.000001733 10 1 0.000002243 0.000011889 -0.000001224 11 1 0.000001897 -0.000001663 -0.000000224 12 1 0.000001709 -0.000013097 -0.000000368 13 6 -0.000011200 0.000005289 0.000029293 14 7 -0.000010282 0.000018199 0.000001130 15 1 -0.000017081 -0.000018314 -0.000011483 16 1 -0.000001763 -0.000000904 0.000036944 17 1 0.000003373 -0.000007670 -0.000015177 18 1 -0.000000818 0.000006219 -0.000008157 19 1 0.000002163 0.000004365 -0.000006827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053352 RMS 0.000012091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031209 RMS 0.000006386 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 --- 0.00069 0.00319 0.01594 0.01738 0.01780 Eigenvalues --- 0.02114 0.02289 0.02393 0.02552 0.02746 Eigenvalues --- 0.02815 0.02830 0.02880 0.03267 0.04351 Eigenvalues --- 0.04709 0.08812 0.10988 0.11618 0.11634 Eigenvalues --- 0.11973 0.12201 0.12520 0.13016 0.13063 Eigenvalues --- 0.14311 0.17822 0.19121 0.19467 0.19851 Eigenvalues --- 0.20732 0.21677 0.29006 0.30587 0.32957 Eigenvalues --- 0.33019 0.35198 0.35858 0.36141 0.36213 Eigenvalues --- 0.36275 0.36457 0.36823 0.41757 0.41873 Eigenvalues --- 0.44417 0.46165 0.46999 0.47186 0.51063 Eigenvalues --- 0.72197 Angle between quadratic step and forces= 76.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023616 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86031 -0.00001 0.00000 -0.00002 -0.00002 2.86029 R2 2.80916 -0.00003 0.00000 -0.00012 -0.00012 2.80905 R3 2.07875 0.00001 0.00000 0.00005 0.00005 2.07880 R4 2.07866 0.00001 0.00000 0.00001 0.00001 2.07867 R5 2.65005 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 2.65038 -0.00000 0.00000 -0.00002 -0.00002 2.65036 R7 2.63772 -0.00000 0.00000 -0.00001 -0.00001 2.63772 R8 2.05418 -0.00000 0.00000 -0.00000 -0.00000 2.05417 R9 2.63955 0.00000 0.00000 0.00001 0.00001 2.63956 R10 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R11 2.63952 -0.00000 0.00000 -0.00001 -0.00001 2.63951 R12 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R13 2.63792 0.00000 0.00000 0.00001 0.00001 2.63793 R14 2.05242 0.00000 0.00000 0.00000 0.00000 2.05243 R15 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05437 R16 2.42610 -0.00001 0.00000 -0.00000 -0.00000 2.42609 R17 2.05483 0.00002 0.00000 0.00005 0.00005 2.05487 R18 1.92281 0.00002 0.00000 0.00004 0.00004 1.92286 R19 1.92876 0.00003 0.00000 0.00007 0.00007 1.92882 A1 2.02269 -0.00001 0.00000 0.00002 0.00002 2.02271 A2 1.95716 0.00000 0.00000 -0.00006 -0.00006 1.95710 A3 1.95575 0.00000 0.00000 0.00006 0.00006 1.95581 A4 1.84521 0.00000 0.00000 -0.00007 -0.00007 1.84514 A5 1.84566 0.00001 0.00000 0.00018 0.00018 1.84584 A6 1.82180 -0.00001 0.00000 -0.00013 -0.00013 1.82167 A7 2.10096 -0.00000 0.00000 -0.00003 -0.00003 2.10093 A8 2.10140 0.00000 0.00000 0.00002 0.00002 2.10141 A9 2.08079 0.00000 0.00000 0.00001 0.00001 2.08080 A10 2.10069 -0.00000 0.00000 -0.00001 -0.00001 2.10068 A11 2.08993 0.00000 0.00000 0.00001 0.00001 2.08994 A12 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09253 A13 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A14 2.08931 0.00000 0.00000 0.00001 0.00001 2.08932 A15 2.09787 -0.00000 0.00000 -0.00001 -0.00001 2.09786 A16 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A17 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A18 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A19 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09599 A20 2.09794 0.00000 0.00000 0.00001 0.00001 2.09795 A21 2.08924 -0.00000 0.00000 -0.00001 -0.00001 2.08923 A22 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A23 2.09081 0.00000 0.00000 0.00001 0.00001 2.09082 A24 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A25 2.15974 -0.00000 0.00000 -0.00000 -0.00000 2.15974 A26 2.08227 -0.00000 0.00000 -0.00002 -0.00002 2.08225 A27 2.04118 0.00001 0.00000 0.00002 0.00002 2.04119 A28 2.12921 -0.00001 0.00000 -0.00010 -0.00010 2.12911 A29 2.10743 0.00001 0.00000 0.00003 0.00003 2.10746 A30 2.04655 0.00001 0.00000 0.00007 0.00007 2.04662 D1 1.59689 0.00000 0.00000 -0.00039 -0.00039 1.59650 D2 -1.53513 0.00000 0.00000 -0.00034 -0.00034 -1.53547 D3 -2.56554 0.00000 0.00000 -0.00052 -0.00052 -2.56606 D4 0.58563 0.00000 0.00000 -0.00047 -0.00047 0.58515 D5 -0.52332 -0.00001 0.00000 -0.00069 -0.00069 -0.52401 D6 2.62784 -0.00001 0.00000 -0.00064 -0.00064 2.62720 D7 0.00222 -0.00000 0.00000 0.00032 0.00032 0.00254 D8 -3.13783 -0.00000 0.00000 0.00028 0.00028 -3.13755 D9 -2.17728 0.00000 0.00000 0.00045 0.00045 -2.17683 D10 0.96586 0.00000 0.00000 0.00040 0.00040 0.96626 D11 2.18023 0.00000 0.00000 0.00055 0.00055 2.18078 D12 -0.95982 0.00000 0.00000 0.00051 0.00051 -0.95931 D13 -3.13527 0.00000 0.00000 0.00001 0.00001 -3.13526 D14 0.01460 -0.00000 0.00000 -0.00006 -0.00006 0.01454 D15 -0.00313 -0.00000 0.00000 -0.00004 -0.00004 -0.00317 D16 -3.13645 -0.00000 0.00000 -0.00011 -0.00011 -3.13656 D17 3.13433 -0.00000 0.00000 -0.00001 -0.00001 3.13432 D18 -0.01651 0.00000 0.00000 0.00004 0.00004 -0.01647 D19 0.00219 0.00000 0.00000 0.00004 0.00004 0.00223 D20 3.13454 0.00000 0.00000 0.00009 0.00009 3.13463 D21 0.00207 0.00000 0.00000 0.00001 0.00001 0.00209 D22 -3.13549 -0.00000 0.00000 0.00001 0.00001 -3.13548 D23 3.13538 0.00000 0.00000 0.00008 0.00008 3.13546 D24 -0.00218 0.00000 0.00000 0.00008 0.00008 -0.00210 D25 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D26 -3.13899 0.00000 0.00000 0.00002 0.00002 -3.13897 D27 3.13749 0.00000 0.00000 0.00002 0.00002 3.13751 D28 -0.00145 0.00000 0.00000 0.00002 0.00002 -0.00143 D29 -0.00088 -0.00000 0.00000 -0.00002 -0.00002 -0.00089 D30 -3.13759 -0.00000 0.00000 -0.00007 -0.00007 -3.13766 D31 3.13806 -0.00000 0.00000 -0.00002 -0.00002 3.13804 D32 0.00134 -0.00000 0.00000 -0.00007 -0.00007 0.00127 D33 -0.00020 -0.00000 0.00000 -0.00001 -0.00001 -0.00022 D34 -3.13254 -0.00000 0.00000 -0.00007 -0.00007 -3.13261 D35 3.13653 0.00000 0.00000 0.00004 0.00004 3.13658 D36 0.00420 -0.00000 0.00000 -0.00001 -0.00001 0.00418 D37 -3.13873 -0.00000 0.00000 -0.00019 -0.00019 -3.13893 D38 0.00244 -0.00000 0.00000 -0.00024 -0.00024 0.00220 D39 0.00135 -0.00000 0.00000 -0.00015 -0.00015 0.00120 D40 -3.14066 -0.00001 0.00000 -0.00020 -0.00020 -3.14086 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.200208D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4025 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3958 -DE/DX = 0.0 ! ! R8 R(3,12) 1.087 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0861 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2838 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0874 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0175 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0207 -DE/DX = 0.0 ! ! A1 A(2,1,13) 115.8918 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.1373 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.0564 -DE/DX = 0.0 ! ! A4 A(13,1,18) 105.7227 -DE/DX = 0.0 ! ! A5 A(13,1,19) 105.7484 -DE/DX = 0.0 ! ! A6 A(18,1,19) 104.3815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3761 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4011 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2206 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3605 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.7443 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.8935 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0918 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7086 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8834 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0614 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.0551 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0914 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2034 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7047 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3522 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7946 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.8512 -DE/DX = 0.0 ! ! A25 A(1,13,14) 123.744 -DE/DX = 0.0 ! ! A26 A(1,13,17) 119.3051 -DE/DX = 0.0 ! ! A27 A(14,13,17) 116.9508 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.9946 -DE/DX = 0.0 ! ! A29 A(13,14,16) 120.7466 -DE/DX = 0.0 ! ! A30 A(15,14,16) 117.2588 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 91.4951 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -87.9567 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -146.9943 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 33.5539 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -29.9842 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 150.564 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 0.1272 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -179.7844 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -124.7487 -DE/DX = 0.0 ! ! D10 D(18,1,13,17) 55.3397 -DE/DX = 0.0 ! ! D11 D(19,1,13,14) 124.9179 -DE/DX = 0.0 ! ! D12 D(19,1,13,17) -54.9937 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.6375 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.8365 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.1792 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -179.7053 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.5838 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.9462 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.1257 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.5957 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.1188 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -179.6501 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 179.6442 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.1248 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.003 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -179.8509 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.7648 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.0831 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0503 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -179.7709 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.7975 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.077 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) -0.0117 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -179.4814 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.7102 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 0.2405 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -179.8362 -DE/DX = 0.0 ! ! D38 D(1,13,14,16) 0.1399 -DE/DX = 0.0 ! ! D39 D(17,13,14,15) 0.0774 -DE/DX = 0.0 ! ! D40 D(17,13,14,16) -179.9465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.407682D+01 0.103622D+02 0.345647D+02 x -0.160593D+00 -0.408187D+00 -0.136156D+01 y -0.222287D+01 -0.564998D+01 -0.188463D+02 z -0.341372D+01 -0.867682D+01 -0.289427D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.104284D+03 0.154532D+02 0.171941D+02 aniso 0.600415D+02 0.889723D+01 0.989950D+01 xx 0.109900D+03 0.162855D+02 0.181201D+02 yx -0.501973D+00 -0.743848D-01 -0.827642D-01 yy 0.671728D+02 0.995399D+01 0.110753D+02 zx 0.278205D+00 0.412257D-01 0.458698D-01 zy 0.100355D+01 0.148710D+00 0.165462D+00 zz 0.135778D+03 0.201202D+02 0.223868D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06555949 -0.02685376 -0.00537083 6 -0.15796135 1.55620092 -2.38586720 6 2.08325764 2.38102337 -3.53451173 6 1.99703443 3.85282290 -5.72173754 6 -0.32848219 4.51785660 -6.77857359 6 -2.56908083 3.70733745 -5.64286843 6 -2.48587703 2.23356657 -3.45661328 1 -4.23397017 1.59339750 -2.58780889 1 -4.38259024 4.21282968 -6.46024361 1 -0.39441803 5.65941051 -8.48327420 1 3.74533854 4.47172453 -6.60085844 1 3.89654890 1.85785136 -2.72339509 6 -0.14788017 1.39394113 2.41660325 7 -0.29298216 3.81165046 2.55647672 1 -0.34157516 4.73346569 4.24322081 1 -0.36381008 4.88933462 0.95845015 1 -0.08078990 0.36075170 4.19152122 1 -1.63050341 -1.39187140 0.08884011 1 1.64843656 -1.19931239 0.08631191 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.407682D+01 0.103622D+02 0.345647D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.407682D+01 0.103622D+02 0.345647D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.104284D+03 0.154532D+02 0.171941D+02 aniso 0.600415D+02 0.889723D+01 0.989950D+01 xx 0.109925D+03 0.162892D+02 0.181242D+02 yx -0.375826D+00 -0.556917D-01 -0.619654D-01 yy 0.866707D+02 0.128433D+02 0.142901D+02 zx 0.653519D+00 0.968415D-01 0.107751D+00 zy -0.309582D+02 -0.458754D+01 -0.510432D+01 zz 0.116255D+03 0.172272D+02 0.191679D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H10N1(1+)\BESSELMAN\01-Jan -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C8H10N(+1) phenylacetaldehyde iminium in water\\1,1\C,-0.0347 174467,0.0138662764,-0.0040017223\C,-0.0241583907,-0.0008813691,1.5094 995276\C,1.1898880816,-0.0491772568,2.2097402369\C,1.1989969921,-0.070 3803166,3.6053726051\C,-0.0044302426,-0.0460413831,4.3140228454\C,-1.2 177905156,-0.0003601931,3.6236296855\C,-1.2284878388,0.0220160109,2.22 79215672\H,-2.1748281449,0.0661007121,1.6946789059\H,-2.1564825609,0.0 224844462,4.1694675573\H,0.0033039734,-0.0601124719,5.4001358828\H,2.1 455323307,-0.1020564333,4.137045834\H,2.1284858783,-0.0623728285,1.661 5789288\C,-0.1199404921,-1.3146400215,-0.6655326916\N,-0.1846201207,-2 .4264831539,-0.026899945\H,-0.2397709579,-3.3217365667,-0.5073206186\H ,-0.1820912368,-2.4429732355,0.9936186496\H,-0.1278576827,-1.368901455 5,-1.7515169123\H,-0.8725585283,0.6018220478,-0.4069770519\H,0.8623602 528,0.4968579155,-0.4186475728\\Version=ES64L-G16RevC.01\State=1-A\HF= -365.4621988\RMSD=2.807e-09\RMSF=1.209e-05\ZeroPoint=0.1650824\Thermal =0.1731013\ETot=-365.2890975\HTot=-365.2881533\GTot=-365.3308082\Dipol e=-0.1605931,-2.2228719,-3.413722\DipoleDeriv=0.0363162,-0.0223426,-0. 0047323,-0.0217422,-0.3379978,-0.0284686,0.0090964,0.0655593,0.2682909 ,0.0047668,-0.00736,0.006375,-0.0088654,-0.1583915,-0.024703,0.0019106 ,0.0045903,0.1299815,0.057722,0.0427828,-0.0155665,0.0139349,-0.144952 1,-0.0159287,-0.1281826,-0.0081617,-0.0414723,0.0927738,-0.0065639,0.1 173879,-0.0091376,-0.1070725,-0.0084814,0.1447824,-0.0081365,-0.053016 9,-0.0360614,-0.0040121,0.0016404,-0.0014818,-0.1033219,-0.0071241,0.0 003335,-0.0138328,0.15962,0.0871101,-0.0028187,-0.1195183,-0.0023892,- 0.1086822,-0.0012103,-0.1457606,0.0049055,-0.0490988,0.0495417,-0.0581 175,0.0076199,-0.0274898,-0.1455596,-0.0166638,0.1252244,-0.0142506,-0 .0430019,-0.0484991,0.0071801,-0.0850462,0.0096998,0.1334205,0.0092083 ,-0.1097613,0.0131563,0.0209932,-0.0702744,0.0073902,0.09742,0.0066833 ,0.1328682,-0.0000716,0.088632,-0.0071722,0.0234123,0.0882053,0.001281 3,-0.0015209,0.0012113,0.1320412,0.0061196,-0.0017901,0.0004604,-0.132 3396,-0.0735429,0.0044379,-0.0960888,0.0057786,0.1329829,0.0056833,-0. 0875215,-0.0022754,0.0267392,-0.0490921,0.0030441,0.0883614,-0.0006045 ,0.1326258,0.0050675,0.1100628,0.0064462,0.0189052,0.2601602,0.0652423 ,0.0088639,0.0615739,1.2967274,0.0242128,-0.0071631,-0.0908372,0.33442 64,-0.3807999,-0.0348836,-0.0009924,-0.0384046,-0.9909841,-0.0104707,0 .0140974,0.2313954,-0.3991304,0.3958712,0.0007268,0.0025602,0.0023183, 0.4297523,0.0490953,0.0039757,0.0801083,0.26617,0.3433078,-0.0001901,0 .0058789,0.0029912,0.3683143,0.1231254,-0.0020442,-0.0210919,0.413969, 0.1342254,-0.0043617,-0.0087698,-0.0042574,0.0766757,-0.1174829,-0.001 7922,-0.0190441,0.0730436,0.0563716,0.0526231,-0.0811196,0.0347943,0.1 2619,0.0090633,-0.0299268,-0.1090718,-0.0103118,0.0518976,-0.0440586,0 .0772471,-0.0246132,0.1353634,-0.0009704,0.0158271,-0.1127473,-0.00717 97\Polar=109.9002279,-0.5019734,67.1728424,0.2782049,1.0035467,135.777 9237\Quadrupole=-8.1638476,-2.3471115,10.5109591,0.6209998,0.6544271,8 .5932754\PG=C01 [X(C8H10N1)]\NImag=0\\0.55395363,-0.00333830,0.4792061 8,-0.00172699,-0.02982222,0.52692926,-0.09185102,0.00052783,-0.0007212 2,0.67509590,0.00049992,-0.07164741,0.00518170,-0.01449723,0.17377958, -0.00011773,0.00873437,-0.20320055,0.00006374,-0.00120254,0.63263808,0 .00417113,-0.00004261,-0.00408703,-0.27625178,0.00774765,-0.11583735,0 .71358586,0.00000236,0.00309038,0.00149879,0.00592992,-0.06380408,0.00 429487,-0.01422882,0.13481517,-0.02853224,0.00051731,-0.02293148,-0.04 905118,0.00389845,-0.16922454,-0.03789172,-0.00813009,0.69745819,-0.00 443096,0.00000929,-0.00262024,0.03332919,-0.00021965,-0.02767921,-0.12 992047,0.00218149,-0.03509687,0.72965119,-0.00038584,0.00690415,0.0006 9889,-0.00003934,0.00663557,0.00072369,0.00162029,-0.06163962,0.004962 79,-0.01659836,0.13396097,-0.00246734,0.00055637,0.00234124,-0.0771310 5,0.00257779,-0.02665214,0.03134441,0.00380947,-0.34164768,0.03169364, -0.00862191,0.69041650,-0.00162494,0.00006840,-0.00005453,-0.06902515, 0.00180438,0.00056971,0.03558420,-0.00192755,0.07697474,-0.28653578,0. 00545801,0.05848880,0.67114940,0.00001451,-0.00102876,0.00010176,0.001 82030,-0.00692445,-0.00040871,-0.00120230,0.00699765,-0.00161463,0.004 76149,-0.06204248,-0.00016717,-0.01561985,0.13536533,-0.00005439,-0.00 007390,0.00018322,0.00048451,-0.00042150,0.00046178,0.02896493,-0.0002 8021,-0.02706293,0.12486576,-0.00203466,-0.18502143,0.00030704,-0.0080 4210,0.74828761,-0.00439412,0.00063155,0.00285637,0.03482371,-0.001369 68,0.02674018,-0.01778572,0.00094799,-0.02856509,-0.05687526,0.0015228 1,0.02465469,-0.28911063,0.00835353,-0.12317766,0.72870213,0.00106506, 0.00674770,0.00055740,-0.00151845,0.00672145,-0.00086027,0.00067208,-0 .00721410,0.00137889,0.00222715,0.00752719,-0.00148247,0.00773726,-0.0 6227120,0.00521705,-0.01819838,0.13403440,0.00265943,0.00028679,0.0024 1231,0.07623212,-0.00186011,-0.02831957,-0.03069459,0.00147352,-0.0514 1703,-0.02285995,-0.00007566,0.06655293,-0.05683382,0.00313832,-0.1823 2482,-0.03269436,-0.00705564,0.69123429,0.00470786,-0.00013991,0.00380 782,-0.27353348,0.00474581,0.11701921,-0.05852427,0.00194664,-0.023233 81,-0.01699172,-0.00010540,0.03016890,0.03398081,-0.00040600,-0.029803 20,-0.12982154,0.00249178,-0.03419166,0.71364380,-0.00018168,0.0029513 5,0.00135127,0.00668191,-0.06357613,-0.00260066,0.00198407,0.00884492, -0.00047498,-0.00041218,-0.00714836,-0.00028712,0.00024732,0.00689096, 0.00147869,0.00206753,-0.06151521,0.00604662,-0.02054270,0.13501137,0. 02816647,-0.00109861,-0.02342624,0.05074925,0.00106251,-0.17162673,0.0 2494842,-0.00179950,0.06217871,0.02808784,-0.00024866,-0.05217633,-0.0 7774614,0.00290629,-0.02550616,0.03205965,0.00319778,-0.34154805,0.036 89199,-0.01096000,0.69546962,0.00098242,0.00002048,-0.00160988,-0.0194 1773,0.00126660,-0.01524759,-0.00257316,0.00031139,0.00429908,0.000218 08,-0.00003623,0.00070704,0.00151723,0.00025686,0.00054082,0.00409291, -0.00015432,0.00188787,-0.27212085,0.01064313,-0.11841301,0.28757448,- 0.00065015,-0.00356481,-0.00057860,0.00032507,0.00269848,0.00114062,0. 00000237,0.00622296,-0.00014162,-0.00002669,-0.00042858,0.00004642,0.0 0018754,0.00730859,0.00016123,0.00035628,0.00312333,0.00001557,0.01106 817,-0.03731638,0.00608277,-0.01192995,0.02647237,0.00047702,-0.000203 93,0.00122353,0.01519878,-0.00065595,0.01069616,0.00313416,0.00013279, -0.00153218,0.00064773,-0.00001117,-0.00068251,0.00173389,0.00012081,- 0.00551123,-0.02958709,0.00117798,-0.01082863,-0.11858041,0.00600846,- 0.12704719,0.12752487,-0.00662847,0.13230061,0.00011544,0.00002296,-0. 00031551,0.00148843,0.00021440,-0.00071030,0.00010229,0.00002215,-0.00 084230,-0.00284843,0.00035318,-0.00406815,-0.01874102,0.00051119,0.015 96111,-0.27101751,0.00589183,0.12270544,0.00441121,-0.00002497,-0.0023 3638,0.00080442,-0.00016134,0.00029584,0.28555433,-0.00002489,0.000321 30,-0.00014591,0.00001101,0.00734466,0.00038684,0.00000508,-0.00039689 ,0.00008492,0.00037087,0.00703851,0.00018336,0.00079853,0.00309714,-0. 00065239,0.00598181,-0.03710073,-0.00256020,-0.00031299,0.00271044,0.0 0021840,-0.00018608,-0.00404214,-0.00011055,-0.00657466,0.02615443,0.0 0147600,-0.00007701,-0.00018171,-0.00188882,0.00012464,-0.00501129,-0. 00078352,0.00002167,-0.00071661,-0.00293509,0.00019031,-0.00127822,-0. 01531513,0.00038664,0.01222063,0.12248998,-0.00264605,-0.13143438,0.02 910151,-0.00078263,-0.01170859,-0.00024964,-0.00007550,0.00132591,-0.1 3178333,0.00274379,0.13577138,0.00024036,-0.00003435,-0.00000383,-0.00 126813,0.00001947,0.00002228,-0.00457452,0.00032778,0.00196436,0.00475 279,-0.00039824,0.02888872,-0.06052730,0.00067849,-0.00200599,0.004351 28,0.00031922,-0.02909931,-0.00463943,0.00036790,-0.00188699,0.0000873 5,0.00003097,-0.00153481,0.00121451,-0.00016639,0.00056442,0.05906128, -0.00003790,-0.00103651,-0.00024333,0.00001009,-0.00061299,0.00018675, 0.00027821,0.00731378,-0.00000908,-0.00009753,0.00321456,-0.00061392,0 .00067630,-0.03781369,0.00393017,0.00003442,0.00317877,0.00107539,0.00 041484,0.00730223,0.00010559,0.00001869,0.00011130,0.00008536,-0.00016 269,-0.00398843,-0.00007863,-0.00098908,0.02621720,-0.00000587,-0.0000 4441,0.00010070,0.00001714,-0.00001980,0.00058495,0.00296783,-0.000023 28,0.00059511,-0.00245926,0.00024073,-0.01139332,-0.00199092,0.0039455 9,-0.34201363,0.00222755,0.00010000,-0.01099700,-0.00288854,0.00014582 ,0.00066352,0.00016151,0.00000694,-0.00068827,-0.00005691,-0.00006142, 0.00090883,0.00214980,-0.00434994,0.36210295,0.00008979,-0.00001245,0. 00030143,0.00154076,0.00012286,0.00062989,0.00399846,-0.00006708,0.002 10038,-0.27453713,0.00776926,-0.12050551,-0.01874667,0.00076240,-0.015 49654,-0.00275481,0.00021549,0.00409408,0.00012232,-0.00004967,0.00082 841,-0.00001709,-0.00002732,-0.00018514,-0.00106376,0.00005684,-0.0008 3716,0.00121070,-0.00013606,0.00004382,0.28935430,0.00003025,0.0003082 7,-0.00016239,0.00032416,0.00732524,0.00033075,0.00021910,0.00271677,0 .00010946,0.00769929,-0.03720551,0.00442674,0.00044195,0.00310217,0.00 027412,0.00021558,0.00704987,-0.00003293,-0.00001578,-0.00039367,0.000 02400,-0.00004893,-0.00124322,-0.00001647,0.00001585,0.00019141,0.0000 1554,-0.00012748,-0.00399234,-0.00006376,-0.00858271,0.02626499,-0.001 47358,0.00000922,-0.00016828,0.00177699,0.00000526,-0.00504455,-0.0293 2543,0.00092340,-0.01127152,-0.12033325,0.00435810,-0.12781519,0.01579 107,-0.00051642,0.01223777,0.00296483,0.00002181,-0.00138093,0.0007682 4,-0.00002107,-0.00074104,-0.00015962,-0.00001305,0.00014792,0.0008606 8,-0.00003411,0.00051582,-0.00057940,-0.00004741,0.00091686,0.12943055 ,-0.00479879,0.13183401,0.00100273,-0.00031666,0.00144951,-0.01947633, 0.00010568,0.01573032,-0.26886714,0.00349671,0.12089366,0.00449337,0.0 0007925,-0.00213594,0.00147073,0.00010002,-0.00063222,0.00019448,0.000 00078,-0.00071396,-0.00268818,0.00021940,-0.00428374,-0.00103632,0.000 06374,0.00080529,-0.00001316,-0.00002517,0.00016321,0.00010416,-0.0000 1277,-0.00016981,0.00080783,-0.00010399,0.00025904,0.28395839,0.000313 37,-0.00366330,-0.00073474,0.00096356,0.00279275,0.00023496,0.00313872 ,-0.03676306,-0.00114333,-0.00046360,0.00315251,0.00016617,0.00016521, 0.00731027,0.00020449,-0.00001632,-0.00042750,0.00008420,0.00051232,0. 00618475,0.00009377,0.00002949,0.00066531,-0.00006701,-0.00004482,-0.0 0123895,-0.00002101,-0.00003079,0.00011626,0.00001989,-0.00011358,-0.0 0404813,-0.00007862,-0.00380738,0.02571508,-0.00077150,-0.00014386,0.0 0127333,-0.01470186,0.00027531,0.01052725,0.12121934,-0.00119882,-0.13 079866,0.02932908,-0.00060396,-0.01125735,-0.00183737,0.00021214,-0.00 546018,-0.00065679,0.00002881,-0.00065534,-0.00309537,0.00029976,-0.00 141338,-0.00078137,-0.00002337,0.00062976,0.00018503,-0.00002604,0.000 14239,0.00152211,0.00000180,-0.00070541,-0.00029108,-0.00008535,0.0013 2743,-0.13013004,0.00136698,0.13650554,-0.08295381,-0.00560657,-0.0043 3836,-0.00082422,-0.00015956,-0.00126992,-0.00005160,-0.00001131,-0.00 185242,-0.00046308,0.00049601,0.00086711,0.00092109,-0.00001589,0.0000 3848,-0.00059172,-0.00041974,-0.00086389,0.00016646,-0.00006699,0.0023 5758,-0.00007278,0.00025274,0.00011052,-0.00001674,0.00002969,0.000058 02,0.00001101,-0.00001077,0.00001338,-0.00000078,-0.00002881,0.0000025 2,-0.00002400,-0.00029129,-0.00015708,0.19432293,-0.00596914,-0.167058 31,-0.06690151,0.00012026,0.00208138,-0.01690837,0.00026405,-0.0014035 1,0.00409313,0.00115194,-0.00013160,-0.00007013,-0.00011574,0.00021680 ,0.00028990,-0.00104364,-0.00008011,0.00022784,-0.00005139,-0.00105195 ,0.00405648,0.00018521,0.00013721,-0.00043000,-0.00008005,0.00003209,0 .00045935,-0.00000423,-0.00003607,0.00016141,0.00009147,0.00003921,0.0 0046606,-0.00023522,0.00011065,-0.00045485,0.03559009,0.79195964,-0.00 357684,-0.05789083,-0.13031754,-0.00229391,-0.03358968,-0.02234148,0.0 0234808,-0.00032332,-0.00082149,0.00006552,0.00153623,-0.00066442,0.00 000676,-0.00030339,-0.00010286,-0.00007739,0.00152163,-0.00069320,-0.0 0219169,0.00021201,-0.00006628,0.00043549,-0.00069918,0.00007973,0.000 04433,0.00007608,-0.00013278,-0.00000360,-0.00019120,-0.00002084,-0.00 004064,0.00007578,-0.00015333,-0.00039742,-0.00071553,0.00003379,-0.00 578953,-0.13601915,0.77704526,0.01598916,-0.00397049,0.00120397,-0.000 89966,-0.00009370,0.00028980,0.00050688,-0.00001029,0.00008955,-0.0000 8551,-0.00018915,0.00012971,0.00000791,0.00000683,-0.00002419,-0.00007 172,0.00020189,-0.00015414,0.00026315,0.00048727,0.00031277,-0.0000432 7,-0.00003164,0.00005098,0.00000758,-0.00001500,-0.00000202,0.00000515 ,0.00000089,-0.00000739,-0.00000291,0.00000465,-0.00002763,-0.00003544 ,0.00004977,-0.00000585,-0.05863000,-0.02601972,0.01132969,0.09234906, -0.00381490,-0.04961478,0.02078534,-0.00002836,-0.00188162,0.00462461, 0.00122528,0.00021694,-0.00072365,-0.00017520,0.00000267,-0.00014423,- 0.00005608,0.00007338,-0.00027976,0.00024102,-0.00005006,-0.00001754,- 0.00110612,-0.00013029,-0.00107191,-0.00000760,0.00000686,0.00020381,0 .00008580,-0.00005524,-0.00023674,-0.00000112,0.00001286,-0.00012294,- 0.00009231,-0.00005520,-0.00023302,0.00000999,-0.00002605,0.00019735,- 0.02558671,-0.48898366,0.20855238,0.05320927,0.97291946,-0.00009250,0. 00000837,0.01696115,-0.00017165,-0.00351012,-0.00207888,0.00088578,-0. 00089593,0.00126569,0.00037064,0.00020061,-0.00005392,-0.00011763,0.00 018107,-0.00021424,-0.00025562,0.00019527,0.00021211,-0.00081290,-0.00 115447,0.00108696,0.00010774,-0.00002072,-0.00004437,0.00002810,-0.000 02032,0.00002831,-0.00000290,-0.00001200,-0.00001502,-0.00002662,-0.00 000889,0.00003154,-0.00010410,-0.00002800,-0.00004273,0.01025208,0.189 11235,-0.28252792,-0.00102655,-0.05876519,0.86866898,0.01419005,-0.000 75594,0.00008071,0.00010888,0.00004278,0.00003215,-0.00002240,-0.00004 583,-0.00002045,-0.00001548,-0.00003273,0.00004405,0.00003818,-0.00000 249,0.00000063,-0.00001834,0.00003434,-0.00005097,0.00000335,0.0000560 7,0.00004839,-0.00000964,-0.00001767,0.00000841,-0.00000201,0.00000037 ,0.00000212,-0.00000033,0.,0.00000170,0.00000017,0.00000188,0.00000158 ,-0.00001166,0.00001474,-0.00001255,0.00018122,-0.00124455,-0.00064495 ,-0.02778820,-0.02040425,-0.00950592,0.02354876,-0.00071597,0.00218410 ,0.00268727,0.00004657,0.00075427,0.00044490,-0.00030847,0.00005000,-0 .00007301,-0.00002393,-0.00001169,0.00000618,0.00001348,-0.00002090,0. 00006620,0.00001434,-0.00001061,-0.00002722,0.00028546,0.00004893,-0.0 0004096,0.00000575,-0.00001376,-0.00003450,-0.00001949,0.00000249,0.00 003307,0.00000081,0.00000304,0.00002487,0.00002001,0.00000204,0.000032 77,0.00000192,-0.00000582,-0.00002997,-0.00159301,-0.02836709,-0.01395 784,-0.02026552,-0.35191537,-0.15654328,0.02156061,0.36963564,0.000087 41,0.00260799,-0.00335084,-0.00004249,-0.00092810,-0.00058304,0.000164 69,-0.00014776,0.00033608,0.00004956,0.00000606,-0.00000584,-0.0000211 5,0.00001912,0.00002111,-0.00003206,0.00000314,0.00004613,-0.00016189, -0.00016928,0.00028482,0.00002407,0.00001322,-0.00002855,-0.00000149,0 .00000168,0.00001479,-0.00000068,-0.00000131,0.00000274,0.00000222,0.0 0000144,0.00001530,-0.00002411,0.00001260,-0.00002514,0.00137455,0.021 30450,0.01583392,-0.00983299,-0.16135339,-0.16782627,0.01005180,0.1647 6010,0.15896430,-0.00816787,0.00043534,0.00011848,-0.00014044,0.000130 58,0.00007453,-0.00034182,0.00023869,0.00018301,0.00024598,0.00025806, -0.00117234,-0.00079273,0.00000339,0.00004159,0.00031135,-0.00031649,0 .00119703,0.00020416,-0.00061863,-0.00089743,-0.00010782,0.00020943,-0 .00000332,0.00000453,0.00000788,0.00000002,-0.00003640,0.00000592,0.00 000548,0.00001449,-0.00000887,0.00001659,-0.00008437,-0.00015444,-0.00 000712,0.00375263,0.00016215,0.00229603,-0.02922196,-0.00272074,-0.001 55347,-0.00121231,0.00060173,-0.00174469,0.02304254,0.00047553,-0.0008 2756,0.00109725,-0.00005609,0.00048010,0.00144945,-0.00162138,0.000495 55,-0.00122576,-0.00029845,-0.00006459,0.00005175,0.00014588,-0.000231 17,0.00032570,0.00017755,-0.00001241,-0.00034060,0.00145978,0.00048977 ,-0.00106060,-0.00006875,-0.00003246,-0.00003794,-0.00009821,-0.000001 99,0.00012006,0.00000765,0.00003668,0.00011646,0.00009697,-0.00000698, 0.00011320,0.00010304,0.00000773,-0.00003824,0.00033583,0.00561566,0.0 3831365,-0.00285886,-0.07685660,-0.00135244,0.00045417,0.00828526,-0.0 2825203,0.00274489,0.06640872,-0.00023792,-0.00483710,0.00075517,-0.00 006790,0.00071342,0.00285643,-0.00110260,0.00035605,-0.00099638,-0.000 14031,-0.00014187,-0.00015006,0.00005040,-0.00018870,-0.00000229,0.000 07643,-0.00014913,-0.00034069,0.00092488,0.00040221,-0.00087163,-0.000 13720,0.00009822,0.00004221,-0.00003720,0.00001008,0.00002380,0.000004 18,0.00003989,0.00004566,0.00003660,0.00000193,0.00001948,0.00011973,0 .00007128,0.00003204,0.00059474,0.01179384,-0.01494034,-0.00164415,-0. 00075337,-0.42447792,0.00012094,0.00205158,-0.00537676,0.00145927,-0.0 0995804,0.44381968,0.00524932,-0.00015629,-0.00158202,0.00337270,-0.00 046521,-0.00000766,-0.00021232,0.00005864,0.00058766,0.00013816,-0.000 06349,0.00002722,0.00002498,-0.00000684,-0.00001021,0.00013520,0.00010 157,-0.00005803,-0.00027258,-0.00002628,-0.00061988,-0.00004114,-0.000 05435,-0.00001140,-0.00000547,0.00001334,-0.00004807,-0.00000939,-0.00 000298,-0.00000268,-0.00001071,-0.00000844,0.00003737,-0.00004499,0.00 002922,0.00001731,-0.05539554,-0.00027941,-0.00304808,0.00981915,-0.00 066089,0.00250303,-0.00771417,0.00036946,0.00004721,0.01195966,-0.0009 8095,0.00000063,0.03147477,-0.00012243,0.00431360,-0.02623542,-0.00050 473,-0.00466745,0.00058027,0.00045459,0.00002378,-0.00068179,-0.000104 11,0.00031323,-0.00009790,0.00000421,-0.00007243,-0.00013864,0.0000839 0,0.00029160,-0.00011394,-0.00041845,0.00008119,-0.00052566,0.00005203 ,-0.00014144,0.00005363,0.00003405,0.00001511,-0.00009862,-0.00000039, -0.00003984,-0.00004181,-0.00003345,0.00001898,-0.00010686,-0.00005437 ,-0.00014409,0.00004987,-0.00056315,-0.06380675,-0.02964050,-0.0003800 2,-0.00020265,0.04108233,0.00035212,0.00058909,0.00118545,-0.00097519, -0.00424332,0.00071487,0.00217438,0.06617447,0.00002273,0.00128030,-0. 00540454,-0.00007323,-0.00087571,0.00103195,0.00016735,-0.00006260,-0. 00012094,0.00000984,0.00007461,-0.00005185,0.00000537,-0.00003158,-0.0 0002194,-0.00001727,0.00006932,-0.00006478,-0.00016036,-0.00003992,-0. 00009188,0.00000210,-0.00003228,0.00001095,0.00000705,0.00001201,-0.00 001806,-0.00000034,-0.00001519,-0.00001110,-0.00000629,0.00001223,-0.0 0001933,-0.00000345,-0.00003324,0.00001049,-0.00180999,-0.01374758,-0. 35063581,-0.00007299,-0.00007474,-0.01370364,-0.00020065,-0.00006066,0 .00069050,0.00002367,0.00125118,0.00114351,0.00213529,0.01275847,0.366 65189,-0.19202348,0.10975443,-0.07027688,0.00108126,-0.00253458,-0.000 51163,0.00050200,0.00049242,-0.00037332,-0.00013107,-0.00004257,0.0000 6356,0.00019928,-0.00009676,0.00011350,-0.00005772,-0.00033440,-0.0004 3426,0.00061242,-0.00035394,0.00156615,-0.00005337,0.00043852,0.000059 82,0.00001100,0.00004191,-0.00005454,0.00001152,0.00012454,-0.00004183 ,-0.00001033,0.00001305,-0.00005863,0.00023342,0.00005605,0.00012580,0 .00155029,-0.00184817,0.00099482,-0.00127181,-0.00156337,0.00044472,-0 .00080742,-0.00010328,0.00000088,0.00037318,-0.00009651,-0.00008810,0. 00069378,0.00041378,0.00015559,0.21089971,0.11086347,-0.11635912,0.049 10008,-0.00210970,0.00158478,-0.00054813,-0.00003837,0.00020418,-0.000 36006,0.00009004,-0.00012717,-0.00057941,-0.00041246,0.00003615,-0.000 01838,0.00008345,0.00007356,0.00030252,0.00018866,0.00029005,-0.000560 93,-0.00018163,-0.00006327,0.00036790,0.00000684,-0.00002504,-0.000018 82,-0.00000086,0.00000345,-0.00001513,-0.00001129,-0.00004795,-0.00005 447,0.00015113,0.00011204,0.00001694,0.02707959,-0.02630857,0.01151523 ,-0.00155449,-0.00155053,-0.00425018,-0.00256822,-0.00044026,0.0004820 7,0.00150773,0.00013821,-0.00010979,-0.00159651,0.00083403,-0.00023418 ,-0.11977490,0.13267839,-0.07007379,0.04389990,-0.08044392,-0.02463154 ,0.01608751,-0.01229141,0.00197404,0.00095382,-0.00480245,-0.00111107, -0.00095065,-0.00033121,0.00004699,0.00013481,-0.00009674,-0.00016114, -0.00034320,-0.00014644,-0.00156995,-0.00050511,0.00157709,0.00095733, 0.00035819,-0.00023056,0.00004548,-0.00001243,0.00000270,0.00007764,0. 00006917,-0.00003870,-0.00003471,-0.00009438,-0.00045532,0.00006271,0. 00031603,0.00013210,0.01332028,0.00071893,0.00529969,-0.00191543,-0.00 518053,0.00138345,-0.00116437,0.00040324,0.00049603,0.00038648,-0.0003 0601,-0.00079364,-0.00018576,0.00064985,0.00030763,0.07626125,-0.05063 689,0.08759918,-0.21524569,-0.09709673,0.07751821,0.00184713,0.0026394 8,0.00020958,0.00067438,0.00033468,-0.00163307,0.00000613,0.00033448,0 .00040250,0.00021043,0.00008114,-0.00011396,-0.00011198,-0.00001667,-0 .00012703,0.00047652,-0.00047757,0.00016666,0.00021628,-0.00003571,-0. 00014515,-0.00000565,-0.00001215,0.00004206,0.00000541,-0.00011411,0.0 0003500,0.00000537,-0.00004075,0.00004808,0.00001647,-0.00035021,0.000 04932,-0.00188135,-0.00067391,0.00054335,-0.00089758,0.00144631,-0.000 92224,-0.00046864,0.00010951,0.00005916,0.00019721,0.00007790,0.000067 56,0.00083859,-0.00041278,-0.00018443,-0.02181267,-0.01172248,0.007715 55,0.23592964,-0.09802327,-0.09122649,0.04176438,0.00199322,0.00091589 ,-0.00060340,-0.00016954,0.00022917,-0.00046695,-0.00007186,0.00005024 ,0.00024004,0.00038321,0.00000663,-0.00000601,-0.00008374,-0.00006595, -0.00056694,-0.00001472,0.00032604,-0.00038077,-0.00017613,0.00009965, 0.00004524,0.00000797,-0.00005817,-0.00006006,0.00000061,0.00000972,-0 .00001921,-0.00000938,-0.00002595,-0.00002598,0.00022390,0.00014954,0. 00015550,-0.02943014,-0.02296504,0.01152764,0.00142831,-0.00191012,-0. 00421846,0.00255461,-0.00076935,0.00045449,-0.00151144,0.00031941,-0.0 0011539,0.00155504,0.00066288,-0.00025044,0.01541377,0.00896706,-0.005 56224,0.10592958,0.10528483,0.07624163,0.03629125,-0.08275482,0.026252 31,0.01313693,-0.01242242,0.00160322,-0.00060286,0.00151011,0.00011566 ,-0.00030348,-0.00012920,-0.00005808,0.00012616,-0.00007366,0.00115476 ,-0.00093232,-0.00030690,-0.00199277,0.00105038,-0.00503722,-0.0000496 2,0.00028962,0.00013672,0.00001853,-0.00009379,-0.00047292,-0.00007565 ,0.00006790,-0.00003802,-0.00004368,-0.00000901,0.00000335,-0.00088867 ,0.00025112,-0.00025592,-0.01290806,0.00184781,0.00512590,0.00130684,- 0.00540648,0.00134674,0.00120740,0.00025726,0.00049074,-0.00042382,-0. 00026703,-0.00078826,0.00021807,0.00060639,0.00029695,-0.00794690,-0.0 0439837,0.00283252,-0.08373116,-0.04191146,0.09053631\\-0.00001696,0.0 0005335,0.00000052,0.00000643,-0.00000184,0.00000197,-0.00000281,0.000 00131,0.00000655,-0.00000459,0.00000010,0.00000528,0.00000254,-0.00000 567,0.00000158,-0.00000546,-0.00001359,-0.00000128,-0.00000497,-0.0000 0833,0.00000680,-0.00000299,-0.00000637,0.00000075,-0.00000094,-0.0000 1464,0.00000173,-0.00000224,-0.00001189,0.00000122,-0.00000190,0.00000 166,0.00000022,-0.00000171,0.00001310,0.00000037,0.00001120,-0.0000052 9,-0.00002929,0.00001028,-0.00001820,-0.00000113,0.00001708,0.00001831 ,0.00001148,0.00000176,0.00000090,-0.00003694,-0.00000337,0.00000767,0 .00001518,0.00000082,-0.00000622,0.00000816,-0.00000216,-0.00000437,0. 00000683\\\@ The archive entry for this job was punched. MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 23 minutes 31.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 58.6 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 06:09:15 2021.